Starting phenix.real_space_refine (version: dev) on Fri Apr 8 03:44:03 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/04_2022/6x8m_22094.pdb" } resolution = 2.2 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.000 sd= 0.003 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped None Time to flip residues: 0.35s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4553/modules/chem_data/mon_lib" Total number of atoms: 133440 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "B" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "C" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "D" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "E" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "F" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "G" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "H" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "I" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "J" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "K" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "L" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "M" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "N" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "O" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "P" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "Q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "R" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "S" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "T" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "U" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "V" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "W" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "X" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "Y" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "Z" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "0" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "1" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "2" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "3" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "4" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "5" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "6" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "7" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "8" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "9" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "a" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "b" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "c" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "d" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "e" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "f" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "g" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "h" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "i" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "j" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "k" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "l" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "m" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "n" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "o" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "p" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "r" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "s" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "t" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "u" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "v" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "w" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Chain: "x" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PTRANS': 16, 'TRANS': 262, 'PCIS': 1} Chain breaks: 1 Time building chain proxies: 54.20, per 1000 atoms: 0.41 Number of scatterers: 133440 At special positions: 0 Unit cell: (247.538, 247.538, 247.538, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 300 16.00 O 24300 8.00 N 23880 7.00 C 84960 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: 39.32 Conformation dependent library (CDL) restraints added in 14.7 seconds 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31680 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 240 sheets defined 27.9% alpha, 33.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.82 Creating SS restraints... Processing helix chain 'A' and resid 11 through 16 Processing helix chain 'A' and resid 17 through 19 No H-bonds generated for 'chain 'A' and resid 17 through 19' Processing helix chain 'A' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG A 38 " --> pdb=" O ARG A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 106 Processing helix chain 'A' and resid 111 through 135 Processing helix chain 'A' and resid 158 through 169 Processing helix chain 'A' and resid 179 through 193 Processing helix chain 'A' and resid 285 through 287 No H-bonds generated for 'chain 'A' and resid 285 through 287' Processing helix chain 'B' and resid 11 through 16 Processing helix chain 'B' and resid 17 through 19 No H-bonds generated for 'chain 'B' and resid 17 through 19' Processing helix chain 'B' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG B 38 " --> pdb=" O ARG B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 106 Processing helix chain 'B' and resid 111 through 135 Processing helix chain 'B' and resid 158 through 169 Processing helix chain 'B' and resid 179 through 193 Processing helix chain 'B' and resid 285 through 287 No H-bonds generated for 'chain 'B' and resid 285 through 287' Processing helix chain 'C' and resid 11 through 16 Processing helix chain 'C' and resid 17 through 19 No H-bonds generated for 'chain 'C' and resid 17 through 19' Processing helix chain 'C' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG C 38 " --> pdb=" O ARG C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 106 Processing helix chain 'C' and resid 111 through 135 Processing helix chain 'C' and resid 158 through 169 Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 285 through 287 No H-bonds generated for 'chain 'C' and resid 285 through 287' Processing helix chain 'D' and resid 11 through 16 Processing helix chain 'D' and resid 17 through 19 No H-bonds generated for 'chain 'D' and resid 17 through 19' Processing helix chain 'D' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 106 Processing helix chain 'D' and resid 111 through 135 Processing helix chain 'D' and resid 158 through 169 Processing helix chain 'D' and resid 179 through 193 Processing helix chain 'D' and resid 285 through 287 No H-bonds generated for 'chain 'D' and resid 285 through 287' Processing helix chain 'E' and resid 11 through 16 Processing helix chain 'E' and resid 17 through 19 No H-bonds generated for 'chain 'E' and resid 17 through 19' Processing helix chain 'E' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG E 38 " --> pdb=" O ARG E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 106 Processing helix chain 'E' and resid 111 through 135 Processing helix chain 'E' and resid 158 through 169 Processing helix chain 'E' and resid 179 through 193 Processing helix chain 'E' and resid 285 through 287 No H-bonds generated for 'chain 'E' and resid 285 through 287' Processing helix chain 'F' and resid 11 through 16 Processing helix chain 'F' and resid 17 through 19 No H-bonds generated for 'chain 'F' and resid 17 through 19' Processing helix chain 'F' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG F 38 " --> pdb=" O ARG F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 106 Processing helix chain 'F' and resid 111 through 135 Processing helix chain 'F' and resid 158 through 169 Processing helix chain 'F' and resid 179 through 193 Processing helix chain 'F' and resid 285 through 287 No H-bonds generated for 'chain 'F' and resid 285 through 287' Processing helix chain 'G' and resid 11 through 16 Processing helix chain 'G' and resid 17 through 19 No H-bonds generated for 'chain 'G' and resid 17 through 19' Processing helix chain 'G' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG G 38 " --> pdb=" O ARG G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 106 Processing helix chain 'G' and resid 111 through 135 Processing helix chain 'G' and resid 158 through 169 Processing helix chain 'G' and resid 179 through 193 Processing helix chain 'G' and resid 285 through 287 No H-bonds generated for 'chain 'G' and resid 285 through 287' Processing helix chain 'H' and resid 11 through 16 Processing helix chain 'H' and resid 17 through 19 No H-bonds generated for 'chain 'H' and resid 17 through 19' Processing helix chain 'H' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG H 38 " --> pdb=" O ARG H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 106 Processing helix chain 'H' and resid 111 through 135 Processing helix chain 'H' and resid 158 through 169 Processing helix chain 'H' and resid 179 through 193 Processing helix chain 'H' and resid 285 through 287 No H-bonds generated for 'chain 'H' and resid 285 through 287' Processing helix chain 'I' and resid 11 through 16 Processing helix chain 'I' and resid 17 through 19 No H-bonds generated for 'chain 'I' and resid 17 through 19' Processing helix chain 'I' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG I 38 " --> pdb=" O ARG I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 106 Processing helix chain 'I' and resid 111 through 135 Processing helix chain 'I' and resid 158 through 169 Processing helix chain 'I' and resid 179 through 193 Processing helix chain 'I' and resid 285 through 287 No H-bonds generated for 'chain 'I' and resid 285 through 287' Processing helix chain 'J' and resid 11 through 16 Processing helix chain 'J' and resid 17 through 19 No H-bonds generated for 'chain 'J' and resid 17 through 19' Processing helix chain 'J' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG J 38 " --> pdb=" O ARG J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 106 Processing helix chain 'J' and resid 111 through 135 Processing helix chain 'J' and resid 158 through 169 Processing helix chain 'J' and resid 179 through 193 Processing helix chain 'J' and resid 285 through 287 No H-bonds generated for 'chain 'J' and resid 285 through 287' Processing helix chain 'K' and resid 11 through 16 Processing helix chain 'K' and resid 17 through 19 No H-bonds generated for 'chain 'K' and resid 17 through 19' Processing helix chain 'K' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG K 38 " --> pdb=" O ARG K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 106 Processing helix chain 'K' and resid 111 through 135 Processing helix chain 'K' and resid 158 through 169 Processing helix chain 'K' and resid 179 through 193 Processing helix chain 'K' and resid 285 through 287 No H-bonds generated for 'chain 'K' and resid 285 through 287' Processing helix chain 'L' and resid 11 through 16 Processing helix chain 'L' and resid 17 through 19 No H-bonds generated for 'chain 'L' and resid 17 through 19' Processing helix chain 'L' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG L 38 " --> pdb=" O ARG L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 106 Processing helix chain 'L' and resid 111 through 135 Processing helix chain 'L' and resid 158 through 169 Processing helix chain 'L' and resid 179 through 193 Processing helix chain 'L' and resid 285 through 287 No H-bonds generated for 'chain 'L' and resid 285 through 287' Processing helix chain 'M' and resid 11 through 16 Processing helix chain 'M' and resid 17 through 19 No H-bonds generated for 'chain 'M' and resid 17 through 19' Processing helix chain 'M' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG M 38 " --> pdb=" O ARG M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 106 Processing helix chain 'M' and resid 111 through 135 Processing helix chain 'M' and resid 158 through 169 Processing helix chain 'M' and resid 179 through 193 Processing helix chain 'M' and resid 285 through 287 No H-bonds generated for 'chain 'M' and resid 285 through 287' Processing helix chain 'N' and resid 11 through 16 Processing helix chain 'N' and resid 17 through 19 No H-bonds generated for 'chain 'N' and resid 17 through 19' Processing helix chain 'N' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG N 38 " --> pdb=" O ARG N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 106 Processing helix chain 'N' and resid 111 through 135 Processing helix chain 'N' and resid 158 through 169 Processing helix chain 'N' and resid 179 through 193 Processing helix chain 'N' and resid 285 through 287 No H-bonds generated for 'chain 'N' and resid 285 through 287' Processing helix chain 'O' and resid 11 through 16 Processing helix chain 'O' and resid 17 through 19 No H-bonds generated for 'chain 'O' and resid 17 through 19' Processing helix chain 'O' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG O 38 " --> pdb=" O ARG O 34 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 106 Processing helix chain 'O' and resid 111 through 135 Processing helix chain 'O' and resid 158 through 169 Processing helix chain 'O' and resid 179 through 193 Processing helix chain 'O' and resid 285 through 287 No H-bonds generated for 'chain 'O' and resid 285 through 287' Processing helix chain 'P' and resid 11 through 16 Processing helix chain 'P' and resid 17 through 19 No H-bonds generated for 'chain 'P' and resid 17 through 19' Processing helix chain 'P' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG P 38 " --> pdb=" O ARG P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 106 Processing helix chain 'P' and resid 111 through 135 Processing helix chain 'P' and resid 158 through 169 Processing helix chain 'P' and resid 179 through 193 Processing helix chain 'P' and resid 285 through 287 No H-bonds generated for 'chain 'P' and resid 285 through 287' Processing helix chain 'Q' and resid 11 through 16 Processing helix chain 'Q' and resid 17 through 19 No H-bonds generated for 'chain 'Q' and resid 17 through 19' Processing helix chain 'Q' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG Q 38 " --> pdb=" O ARG Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 106 Processing helix chain 'Q' and resid 111 through 135 Processing helix chain 'Q' and resid 158 through 169 Processing helix chain 'Q' and resid 179 through 193 Processing helix chain 'Q' and resid 285 through 287 No H-bonds generated for 'chain 'Q' and resid 285 through 287' Processing helix chain 'R' and resid 11 through 16 Processing helix chain 'R' and resid 17 through 19 No H-bonds generated for 'chain 'R' and resid 17 through 19' Processing helix chain 'R' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG R 38 " --> pdb=" O ARG R 34 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 106 Processing helix chain 'R' and resid 111 through 135 Processing helix chain 'R' and resid 158 through 169 Processing helix chain 'R' and resid 179 through 193 Processing helix chain 'R' and resid 285 through 287 No H-bonds generated for 'chain 'R' and resid 285 through 287' Processing helix chain 'S' and resid 11 through 16 Processing helix chain 'S' and resid 17 through 19 No H-bonds generated for 'chain 'S' and resid 17 through 19' Processing helix chain 'S' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG S 38 " --> pdb=" O ARG S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 106 Processing helix chain 'S' and resid 111 through 135 Processing helix chain 'S' and resid 158 through 169 Processing helix chain 'S' and resid 179 through 193 Processing helix chain 'S' and resid 285 through 287 No H-bonds generated for 'chain 'S' and resid 285 through 287' Processing helix chain 'T' and resid 11 through 16 Processing helix chain 'T' and resid 17 through 19 No H-bonds generated for 'chain 'T' and resid 17 through 19' Processing helix chain 'T' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG T 38 " --> pdb=" O ARG T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 106 Processing helix chain 'T' and resid 111 through 135 Processing helix chain 'T' and resid 158 through 169 Processing helix chain 'T' and resid 179 through 193 Processing helix chain 'T' and resid 285 through 287 No H-bonds generated for 'chain 'T' and resid 285 through 287' Processing helix chain 'U' and resid 11 through 16 Processing helix chain 'U' and resid 17 through 19 No H-bonds generated for 'chain 'U' and resid 17 through 19' Processing helix chain 'U' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG U 38 " --> pdb=" O ARG U 34 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 106 Processing helix chain 'U' and resid 111 through 135 Processing helix chain 'U' and resid 158 through 169 Processing helix chain 'U' and resid 179 through 193 Processing helix chain 'U' and resid 285 through 287 No H-bonds generated for 'chain 'U' and resid 285 through 287' Processing helix chain 'V' and resid 11 through 16 Processing helix chain 'V' and resid 17 through 19 No H-bonds generated for 'chain 'V' and resid 17 through 19' Processing helix chain 'V' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG V 38 " --> pdb=" O ARG V 34 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 106 Processing helix chain 'V' and resid 111 through 135 Processing helix chain 'V' and resid 158 through 169 Processing helix chain 'V' and resid 179 through 193 Processing helix chain 'V' and resid 285 through 287 No H-bonds generated for 'chain 'V' and resid 285 through 287' Processing helix chain 'W' and resid 11 through 16 Processing helix chain 'W' and resid 17 through 19 No H-bonds generated for 'chain 'W' and resid 17 through 19' Processing helix chain 'W' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG W 38 " --> pdb=" O ARG W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 106 Processing helix chain 'W' and resid 111 through 135 Processing helix chain 'W' and resid 158 through 169 Processing helix chain 'W' and resid 179 through 193 Processing helix chain 'W' and resid 285 through 287 No H-bonds generated for 'chain 'W' and resid 285 through 287' Processing helix chain 'X' and resid 11 through 16 Processing helix chain 'X' and resid 17 through 19 No H-bonds generated for 'chain 'X' and resid 17 through 19' Processing helix chain 'X' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG X 38 " --> pdb=" O ARG X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 106 Processing helix chain 'X' and resid 111 through 135 Processing helix chain 'X' and resid 158 through 169 Processing helix chain 'X' and resid 179 through 193 Processing helix chain 'X' and resid 285 through 287 No H-bonds generated for 'chain 'X' and resid 285 through 287' Processing helix chain 'Y' and resid 11 through 16 Processing helix chain 'Y' and resid 17 through 19 No H-bonds generated for 'chain 'Y' and resid 17 through 19' Processing helix chain 'Y' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG Y 38 " --> pdb=" O ARG Y 34 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 106 Processing helix chain 'Y' and resid 111 through 135 Processing helix chain 'Y' and resid 158 through 169 Processing helix chain 'Y' and resid 179 through 193 Processing helix chain 'Y' and resid 285 through 287 No H-bonds generated for 'chain 'Y' and resid 285 through 287' Processing helix chain 'Z' and resid 11 through 16 Processing helix chain 'Z' and resid 17 through 19 No H-bonds generated for 'chain 'Z' and resid 17 through 19' Processing helix chain 'Z' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG Z 38 " --> pdb=" O ARG Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 100 through 106 Processing helix chain 'Z' and resid 111 through 135 Processing helix chain 'Z' and resid 158 through 169 Processing helix chain 'Z' and resid 179 through 193 Processing helix chain 'Z' and resid 285 through 287 No H-bonds generated for 'chain 'Z' and resid 285 through 287' Processing helix chain '0' and resid 11 through 16 Processing helix chain '0' and resid 17 through 19 No H-bonds generated for 'chain '0' and resid 17 through 19' Processing helix chain '0' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 0 38 " --> pdb=" O ARG 0 34 " (cutoff:3.500A) Processing helix chain '0' and resid 100 through 106 Processing helix chain '0' and resid 111 through 135 Processing helix chain '0' and resid 158 through 169 Processing helix chain '0' and resid 179 through 193 Processing helix chain '0' and resid 285 through 287 No H-bonds generated for 'chain '0' and resid 285 through 287' Processing helix chain '1' and resid 11 through 16 Processing helix chain '1' and resid 17 through 19 No H-bonds generated for 'chain '1' and resid 17 through 19' Processing helix chain '1' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 1 38 " --> pdb=" O ARG 1 34 " (cutoff:3.500A) Processing helix chain '1' and resid 100 through 106 Processing helix chain '1' and resid 111 through 135 Processing helix chain '1' and resid 158 through 169 Processing helix chain '1' and resid 179 through 193 Processing helix chain '1' and resid 285 through 287 No H-bonds generated for 'chain '1' and resid 285 through 287' Processing helix chain '2' and resid 11 through 16 Processing helix chain '2' and resid 17 through 19 No H-bonds generated for 'chain '2' and resid 17 through 19' Processing helix chain '2' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 2 38 " --> pdb=" O ARG 2 34 " (cutoff:3.500A) Processing helix chain '2' and resid 100 through 106 Processing helix chain '2' and resid 111 through 135 Processing helix chain '2' and resid 158 through 169 Processing helix chain '2' and resid 179 through 193 Processing helix chain '2' and resid 285 through 287 No H-bonds generated for 'chain '2' and resid 285 through 287' Processing helix chain '3' and resid 11 through 16 Processing helix chain '3' and resid 17 through 19 No H-bonds generated for 'chain '3' and resid 17 through 19' Processing helix chain '3' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 3 38 " --> pdb=" O ARG 3 34 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 106 Processing helix chain '3' and resid 111 through 135 Processing helix chain '3' and resid 158 through 169 Processing helix chain '3' and resid 179 through 193 Processing helix chain '3' and resid 285 through 287 No H-bonds generated for 'chain '3' and resid 285 through 287' Processing helix chain '4' and resid 11 through 16 Processing helix chain '4' and resid 17 through 19 No H-bonds generated for 'chain '4' and resid 17 through 19' Processing helix chain '4' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 4 38 " --> pdb=" O ARG 4 34 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 106 Processing helix chain '4' and resid 111 through 135 Processing helix chain '4' and resid 158 through 169 Processing helix chain '4' and resid 179 through 193 Processing helix chain '4' and resid 285 through 287 No H-bonds generated for 'chain '4' and resid 285 through 287' Processing helix chain '5' and resid 11 through 16 Processing helix chain '5' and resid 17 through 19 No H-bonds generated for 'chain '5' and resid 17 through 19' Processing helix chain '5' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 5 38 " --> pdb=" O ARG 5 34 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 106 Processing helix chain '5' and resid 111 through 135 Processing helix chain '5' and resid 158 through 169 Processing helix chain '5' and resid 179 through 193 Processing helix chain '5' and resid 285 through 287 No H-bonds generated for 'chain '5' and resid 285 through 287' Processing helix chain '6' and resid 11 through 16 Processing helix chain '6' and resid 17 through 19 No H-bonds generated for 'chain '6' and resid 17 through 19' Processing helix chain '6' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 6 38 " --> pdb=" O ARG 6 34 " (cutoff:3.500A) Processing helix chain '6' and resid 100 through 106 Processing helix chain '6' and resid 111 through 135 Processing helix chain '6' and resid 158 through 169 Processing helix chain '6' and resid 179 through 193 Processing helix chain '6' and resid 285 through 287 No H-bonds generated for 'chain '6' and resid 285 through 287' Processing helix chain '7' and resid 11 through 16 Processing helix chain '7' and resid 17 through 19 No H-bonds generated for 'chain '7' and resid 17 through 19' Processing helix chain '7' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 7 38 " --> pdb=" O ARG 7 34 " (cutoff:3.500A) Processing helix chain '7' and resid 100 through 106 Processing helix chain '7' and resid 111 through 135 Processing helix chain '7' and resid 158 through 169 Processing helix chain '7' and resid 179 through 193 Processing helix chain '7' and resid 285 through 287 No H-bonds generated for 'chain '7' and resid 285 through 287' Processing helix chain '8' and resid 11 through 16 Processing helix chain '8' and resid 17 through 19 No H-bonds generated for 'chain '8' and resid 17 through 19' Processing helix chain '8' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 8 38 " --> pdb=" O ARG 8 34 " (cutoff:3.500A) Processing helix chain '8' and resid 100 through 106 Processing helix chain '8' and resid 111 through 135 Processing helix chain '8' and resid 158 through 169 Processing helix chain '8' and resid 179 through 193 Processing helix chain '8' and resid 285 through 287 No H-bonds generated for 'chain '8' and resid 285 through 287' Processing helix chain '9' and resid 11 through 16 Processing helix chain '9' and resid 17 through 19 No H-bonds generated for 'chain '9' and resid 17 through 19' Processing helix chain '9' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 9 38 " --> pdb=" O ARG 9 34 " (cutoff:3.500A) Processing helix chain '9' and resid 100 through 106 Processing helix chain '9' and resid 111 through 135 Processing helix chain '9' and resid 158 through 169 Processing helix chain '9' and resid 179 through 193 Processing helix chain '9' and resid 285 through 287 No H-bonds generated for 'chain '9' and resid 285 through 287' Processing helix chain 'a' and resid 11 through 16 Processing helix chain 'a' and resid 17 through 19 No H-bonds generated for 'chain 'a' and resid 17 through 19' Processing helix chain 'a' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG a 38 " --> pdb=" O ARG a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 106 Processing helix chain 'a' and resid 111 through 135 Processing helix chain 'a' and resid 158 through 169 Processing helix chain 'a' and resid 179 through 193 Processing helix chain 'a' and resid 285 through 287 No H-bonds generated for 'chain 'a' and resid 285 through 287' Processing helix chain 'b' and resid 11 through 16 Processing helix chain 'b' and resid 17 through 19 No H-bonds generated for 'chain 'b' and resid 17 through 19' Processing helix chain 'b' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG b 38 " --> pdb=" O ARG b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 106 Processing helix chain 'b' and resid 111 through 135 Processing helix chain 'b' and resid 158 through 169 Processing helix chain 'b' and resid 179 through 193 Processing helix chain 'b' and resid 285 through 287 No H-bonds generated for 'chain 'b' and resid 285 through 287' Processing helix chain 'c' and resid 11 through 16 Processing helix chain 'c' and resid 17 through 19 No H-bonds generated for 'chain 'c' and resid 17 through 19' Processing helix chain 'c' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG c 38 " --> pdb=" O ARG c 34 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 106 Processing helix chain 'c' and resid 111 through 135 Processing helix chain 'c' and resid 158 through 169 Processing helix chain 'c' and resid 179 through 193 Processing helix chain 'c' and resid 285 through 287 No H-bonds generated for 'chain 'c' and resid 285 through 287' Processing helix chain 'd' and resid 11 through 16 Processing helix chain 'd' and resid 17 through 19 No H-bonds generated for 'chain 'd' and resid 17 through 19' Processing helix chain 'd' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG d 38 " --> pdb=" O ARG d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 100 through 106 Processing helix chain 'd' and resid 111 through 135 Processing helix chain 'd' and resid 158 through 169 Processing helix chain 'd' and resid 179 through 193 Processing helix chain 'd' and resid 285 through 287 No H-bonds generated for 'chain 'd' and resid 285 through 287' Processing helix chain 'e' and resid 11 through 16 Processing helix chain 'e' and resid 17 through 19 No H-bonds generated for 'chain 'e' and resid 17 through 19' Processing helix chain 'e' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG e 38 " --> pdb=" O ARG e 34 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 106 Processing helix chain 'e' and resid 111 through 135 Processing helix chain 'e' and resid 158 through 169 Processing helix chain 'e' and resid 179 through 193 Processing helix chain 'e' and resid 285 through 287 No H-bonds generated for 'chain 'e' and resid 285 through 287' Processing helix chain 'f' and resid 11 through 16 Processing helix chain 'f' and resid 17 through 19 No H-bonds generated for 'chain 'f' and resid 17 through 19' Processing helix chain 'f' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG f 38 " --> pdb=" O ARG f 34 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 106 Processing helix chain 'f' and resid 111 through 135 Processing helix chain 'f' and resid 158 through 169 Processing helix chain 'f' and resid 179 through 193 Processing helix chain 'f' and resid 285 through 287 No H-bonds generated for 'chain 'f' and resid 285 through 287' Processing helix chain 'g' and resid 11 through 16 Processing helix chain 'g' and resid 17 through 19 No H-bonds generated for 'chain 'g' and resid 17 through 19' Processing helix chain 'g' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG g 38 " --> pdb=" O ARG g 34 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 106 Processing helix chain 'g' and resid 111 through 135 Processing helix chain 'g' and resid 158 through 169 Processing helix chain 'g' and resid 179 through 193 Processing helix chain 'g' and resid 285 through 287 No H-bonds generated for 'chain 'g' and resid 285 through 287' Processing helix chain 'h' and resid 11 through 16 Processing helix chain 'h' and resid 17 through 19 No H-bonds generated for 'chain 'h' and resid 17 through 19' Processing helix chain 'h' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG h 38 " --> pdb=" O ARG h 34 " (cutoff:3.500A) Processing helix chain 'h' and resid 100 through 106 Processing helix chain 'h' and resid 111 through 135 Processing helix chain 'h' and resid 158 through 169 Processing helix chain 'h' and resid 179 through 193 Processing helix chain 'h' and resid 285 through 287 No H-bonds generated for 'chain 'h' and resid 285 through 287' Processing helix chain 'i' and resid 11 through 16 Processing helix chain 'i' and resid 17 through 19 No H-bonds generated for 'chain 'i' and resid 17 through 19' Processing helix chain 'i' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG i 38 " --> pdb=" O ARG i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 100 through 106 Processing helix chain 'i' and resid 111 through 135 Processing helix chain 'i' and resid 158 through 169 Processing helix chain 'i' and resid 179 through 193 Processing helix chain 'i' and resid 285 through 287 No H-bonds generated for 'chain 'i' and resid 285 through 287' Processing helix chain 'j' and resid 11 through 16 Processing helix chain 'j' and resid 17 through 19 No H-bonds generated for 'chain 'j' and resid 17 through 19' Processing helix chain 'j' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG j 38 " --> pdb=" O ARG j 34 " (cutoff:3.500A) Processing helix chain 'j' and resid 100 through 106 Processing helix chain 'j' and resid 111 through 135 Processing helix chain 'j' and resid 158 through 169 Processing helix chain 'j' and resid 179 through 193 Processing helix chain 'j' and resid 285 through 287 No H-bonds generated for 'chain 'j' and resid 285 through 287' Processing helix chain 'k' and resid 11 through 16 Processing helix chain 'k' and resid 17 through 19 No H-bonds generated for 'chain 'k' and resid 17 through 19' Processing helix chain 'k' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG k 38 " --> pdb=" O ARG k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 106 Processing helix chain 'k' and resid 111 through 135 Processing helix chain 'k' and resid 158 through 169 Processing helix chain 'k' and resid 179 through 193 Processing helix chain 'k' and resid 285 through 287 No H-bonds generated for 'chain 'k' and resid 285 through 287' Processing helix chain 'l' and resid 11 through 16 Processing helix chain 'l' and resid 17 through 19 No H-bonds generated for 'chain 'l' and resid 17 through 19' Processing helix chain 'l' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG l 38 " --> pdb=" O ARG l 34 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 106 Processing helix chain 'l' and resid 111 through 135 Processing helix chain 'l' and resid 158 through 169 Processing helix chain 'l' and resid 179 through 193 Processing helix chain 'l' and resid 285 through 287 No H-bonds generated for 'chain 'l' and resid 285 through 287' Processing helix chain 'm' and resid 11 through 16 Processing helix chain 'm' and resid 17 through 19 No H-bonds generated for 'chain 'm' and resid 17 through 19' Processing helix chain 'm' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG m 38 " --> pdb=" O ARG m 34 " (cutoff:3.500A) Processing helix chain 'm' and resid 100 through 106 Processing helix chain 'm' and resid 111 through 135 Processing helix chain 'm' and resid 158 through 169 Processing helix chain 'm' and resid 179 through 193 Processing helix chain 'm' and resid 285 through 287 No H-bonds generated for 'chain 'm' and resid 285 through 287' Processing helix chain 'n' and resid 11 through 16 Processing helix chain 'n' and resid 17 through 19 No H-bonds generated for 'chain 'n' and resid 17 through 19' Processing helix chain 'n' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG n 38 " --> pdb=" O ARG n 34 " (cutoff:3.500A) Processing helix chain 'n' and resid 100 through 106 Processing helix chain 'n' and resid 111 through 135 Processing helix chain 'n' and resid 158 through 169 Processing helix chain 'n' and resid 179 through 193 Processing helix chain 'n' and resid 285 through 287 No H-bonds generated for 'chain 'n' and resid 285 through 287' Processing helix chain 'o' and resid 11 through 16 Processing helix chain 'o' and resid 17 through 19 No H-bonds generated for 'chain 'o' and resid 17 through 19' Processing helix chain 'o' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG o 38 " --> pdb=" O ARG o 34 " (cutoff:3.500A) Processing helix chain 'o' and resid 100 through 106 Processing helix chain 'o' and resid 111 through 135 Processing helix chain 'o' and resid 158 through 169 Processing helix chain 'o' and resid 179 through 193 Processing helix chain 'o' and resid 285 through 287 No H-bonds generated for 'chain 'o' and resid 285 through 287' Processing helix chain 'p' and resid 11 through 16 Processing helix chain 'p' and resid 17 through 19 No H-bonds generated for 'chain 'p' and resid 17 through 19' Processing helix chain 'p' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG p 38 " --> pdb=" O ARG p 34 " (cutoff:3.500A) Processing helix chain 'p' and resid 100 through 106 Processing helix chain 'p' and resid 111 through 135 Processing helix chain 'p' and resid 158 through 169 Processing helix chain 'p' and resid 179 through 193 Processing helix chain 'p' and resid 285 through 287 No H-bonds generated for 'chain 'p' and resid 285 through 287' Processing helix chain 'q' and resid 11 through 16 Processing helix chain 'q' and resid 17 through 19 No H-bonds generated for 'chain 'q' and resid 17 through 19' Processing helix chain 'q' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG q 38 " --> pdb=" O ARG q 34 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 106 Processing helix chain 'q' and resid 111 through 135 Processing helix chain 'q' and resid 158 through 169 Processing helix chain 'q' and resid 179 through 193 Processing helix chain 'q' and resid 285 through 287 No H-bonds generated for 'chain 'q' and resid 285 through 287' Processing helix chain 'r' and resid 11 through 16 Processing helix chain 'r' and resid 17 through 19 No H-bonds generated for 'chain 'r' and resid 17 through 19' Processing helix chain 'r' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG r 38 " --> pdb=" O ARG r 34 " (cutoff:3.500A) Processing helix chain 'r' and resid 100 through 106 Processing helix chain 'r' and resid 111 through 135 Processing helix chain 'r' and resid 158 through 169 Processing helix chain 'r' and resid 179 through 193 Processing helix chain 'r' and resid 285 through 287 No H-bonds generated for 'chain 'r' and resid 285 through 287' Processing helix chain 's' and resid 11 through 16 Processing helix chain 's' and resid 17 through 19 No H-bonds generated for 'chain 's' and resid 17 through 19' Processing helix chain 's' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG s 38 " --> pdb=" O ARG s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 100 through 106 Processing helix chain 's' and resid 111 through 135 Processing helix chain 's' and resid 158 through 169 Processing helix chain 's' and resid 179 through 193 Processing helix chain 's' and resid 285 through 287 No H-bonds generated for 'chain 's' and resid 285 through 287' Processing helix chain 't' and resid 11 through 16 Processing helix chain 't' and resid 17 through 19 No H-bonds generated for 'chain 't' and resid 17 through 19' Processing helix chain 't' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG t 38 " --> pdb=" O ARG t 34 " (cutoff:3.500A) Processing helix chain 't' and resid 100 through 106 Processing helix chain 't' and resid 111 through 135 Processing helix chain 't' and resid 158 through 169 Processing helix chain 't' and resid 179 through 193 Processing helix chain 't' and resid 285 through 287 No H-bonds generated for 'chain 't' and resid 285 through 287' Processing helix chain 'u' and resid 11 through 16 Processing helix chain 'u' and resid 17 through 19 No H-bonds generated for 'chain 'u' and resid 17 through 19' Processing helix chain 'u' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG u 38 " --> pdb=" O ARG u 34 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 106 Processing helix chain 'u' and resid 111 through 135 Processing helix chain 'u' and resid 158 through 169 Processing helix chain 'u' and resid 179 through 193 Processing helix chain 'u' and resid 285 through 287 No H-bonds generated for 'chain 'u' and resid 285 through 287' Processing helix chain 'v' and resid 11 through 16 Processing helix chain 'v' and resid 17 through 19 No H-bonds generated for 'chain 'v' and resid 17 through 19' Processing helix chain 'v' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG v 38 " --> pdb=" O ARG v 34 " (cutoff:3.500A) Processing helix chain 'v' and resid 100 through 106 Processing helix chain 'v' and resid 111 through 135 Processing helix chain 'v' and resid 158 through 169 Processing helix chain 'v' and resid 179 through 193 Processing helix chain 'v' and resid 285 through 287 No H-bonds generated for 'chain 'v' and resid 285 through 287' Processing helix chain 'w' and resid 11 through 16 Processing helix chain 'w' and resid 17 through 19 No H-bonds generated for 'chain 'w' and resid 17 through 19' Processing helix chain 'w' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG w 38 " --> pdb=" O ARG w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 100 through 106 Processing helix chain 'w' and resid 111 through 135 Processing helix chain 'w' and resid 158 through 169 Processing helix chain 'w' and resid 179 through 193 Processing helix chain 'w' and resid 285 through 287 No H-bonds generated for 'chain 'w' and resid 285 through 287' Processing helix chain 'x' and resid 11 through 16 Processing helix chain 'x' and resid 17 through 19 No H-bonds generated for 'chain 'x' and resid 17 through 19' Processing helix chain 'x' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG x 38 " --> pdb=" O ARG x 34 " (cutoff:3.500A) Processing helix chain 'x' and resid 100 through 106 Processing helix chain 'x' and resid 111 through 135 Processing helix chain 'x' and resid 158 through 169 Processing helix chain 'x' and resid 179 through 193 Processing helix chain 'x' and resid 285 through 287 No H-bonds generated for 'chain 'x' and resid 285 through 287' Processing sheet with id= 1, first strand: chain 'A' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS A 41 " --> pdb=" O VAL A 242 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS A 41 " --> pdb=" O VAL A 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU A 270 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE A 265 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER A 272 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU A 258 " --> pdb=" O GLN A 254 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG A 85 " --> pdb=" O VAL A 52 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL A 150 " --> pdb=" O ASP A 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL A 295 " --> pdb=" O VAL A 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN A 294 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR A 228 " --> pdb=" O ASN A 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE A 208 " --> pdb=" O LEU A 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER A 206 " --> pdb=" O PRO A 217 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS B 41 " --> pdb=" O VAL B 242 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS B 41 " --> pdb=" O VAL B 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU B 270 " --> pdb=" O ILE B 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE B 265 " --> pdb=" O LEU B 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER B 272 " --> pdb=" O MET B 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU B 258 " --> pdb=" O GLN B 254 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG B 85 " --> pdb=" O VAL B 52 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL B 150 " --> pdb=" O ASP B 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL B 295 " --> pdb=" O VAL B 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN B 294 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR B 228 " --> pdb=" O ASN B 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE B 208 " --> pdb=" O LEU B 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER B 206 " --> pdb=" O PRO B 217 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS C 41 " --> pdb=" O VAL C 242 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS C 41 " --> pdb=" O VAL C 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU C 270 " --> pdb=" O ILE C 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE C 265 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER C 272 " --> pdb=" O MET C 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU C 258 " --> pdb=" O GLN C 254 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG C 85 " --> pdb=" O VAL C 52 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL C 150 " --> pdb=" O ASP C 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL C 295 " --> pdb=" O VAL C 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN C 294 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR C 228 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE C 208 " --> pdb=" O LEU C 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER C 206 " --> pdb=" O PRO C 217 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS D 41 " --> pdb=" O VAL D 242 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS D 41 " --> pdb=" O VAL D 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU D 270 " --> pdb=" O ILE D 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE D 265 " --> pdb=" O LEU D 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER D 272 " --> pdb=" O MET D 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU D 258 " --> pdb=" O GLN D 254 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG D 85 " --> pdb=" O VAL D 52 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL D 150 " --> pdb=" O ASP D 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL D 295 " --> pdb=" O VAL D 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN D 294 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR D 228 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE D 208 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER D 206 " --> pdb=" O PRO D 217 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS E 41 " --> pdb=" O VAL E 242 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS E 41 " --> pdb=" O VAL E 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU E 270 " --> pdb=" O ILE E 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE E 265 " --> pdb=" O LEU E 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER E 272 " --> pdb=" O MET E 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU E 258 " --> pdb=" O GLN E 254 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG E 85 " --> pdb=" O VAL E 52 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL E 150 " --> pdb=" O ASP E 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL E 295 " --> pdb=" O VAL E 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN E 294 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR E 228 " --> pdb=" O ASN E 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE E 208 " --> pdb=" O LEU E 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER E 206 " --> pdb=" O PRO E 217 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS F 41 " --> pdb=" O VAL F 242 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS F 41 " --> pdb=" O VAL F 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU F 270 " --> pdb=" O ILE F 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE F 265 " --> pdb=" O LEU F 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER F 272 " --> pdb=" O MET F 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU F 258 " --> pdb=" O GLN F 254 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG F 85 " --> pdb=" O VAL F 52 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL F 150 " --> pdb=" O ASP F 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL F 295 " --> pdb=" O VAL F 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN F 294 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR F 228 " --> pdb=" O ASN F 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE F 208 " --> pdb=" O LEU F 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER F 206 " --> pdb=" O PRO F 217 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS G 41 " --> pdb=" O VAL G 242 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS G 41 " --> pdb=" O VAL G 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU G 270 " --> pdb=" O ILE G 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE G 265 " --> pdb=" O LEU G 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER G 272 " --> pdb=" O MET G 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU G 258 " --> pdb=" O GLN G 254 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG G 85 " --> pdb=" O VAL G 52 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL G 150 " --> pdb=" O ASP G 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL G 295 " --> pdb=" O VAL G 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN G 294 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR G 228 " --> pdb=" O ASN G 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE G 208 " --> pdb=" O LEU G 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER G 206 " --> pdb=" O PRO G 217 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS H 41 " --> pdb=" O VAL H 242 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS H 41 " --> pdb=" O VAL H 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU H 270 " --> pdb=" O ILE H 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE H 265 " --> pdb=" O LEU H 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER H 272 " --> pdb=" O MET H 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU H 258 " --> pdb=" O GLN H 254 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG H 85 " --> pdb=" O VAL H 52 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL H 150 " --> pdb=" O ASP H 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL H 295 " --> pdb=" O VAL H 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN H 294 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR H 228 " --> pdb=" O ASN H 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE H 208 " --> pdb=" O LEU H 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER H 206 " --> pdb=" O PRO H 217 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS I 41 " --> pdb=" O VAL I 242 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS I 41 " --> pdb=" O VAL I 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU I 270 " --> pdb=" O ILE I 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE I 265 " --> pdb=" O LEU I 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER I 272 " --> pdb=" O MET I 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU I 258 " --> pdb=" O GLN I 254 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG I 85 " --> pdb=" O VAL I 52 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL I 150 " --> pdb=" O ASP I 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL I 295 " --> pdb=" O VAL I 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN I 294 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR I 228 " --> pdb=" O ASN I 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE I 208 " --> pdb=" O LEU I 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER I 206 " --> pdb=" O PRO I 217 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS J 41 " --> pdb=" O VAL J 242 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS J 41 " --> pdb=" O VAL J 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU J 270 " --> pdb=" O ILE J 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE J 265 " --> pdb=" O LEU J 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER J 272 " --> pdb=" O MET J 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU J 258 " --> pdb=" O GLN J 254 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG J 85 " --> pdb=" O VAL J 52 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL J 150 " --> pdb=" O ASP J 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL J 295 " --> pdb=" O VAL J 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN J 294 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR J 228 " --> pdb=" O ASN J 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE J 208 " --> pdb=" O LEU J 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER J 206 " --> pdb=" O PRO J 217 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS K 41 " --> pdb=" O VAL K 242 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS K 41 " --> pdb=" O VAL K 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU K 270 " --> pdb=" O ILE K 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE K 265 " --> pdb=" O LEU K 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER K 272 " --> pdb=" O MET K 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU K 258 " --> pdb=" O GLN K 254 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG K 85 " --> pdb=" O VAL K 52 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL K 150 " --> pdb=" O ASP K 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL K 295 " --> pdb=" O VAL K 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN K 294 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR K 228 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE K 208 " --> pdb=" O LEU K 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER K 206 " --> pdb=" O PRO K 217 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS L 41 " --> pdb=" O VAL L 242 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS L 41 " --> pdb=" O VAL L 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU L 270 " --> pdb=" O ILE L 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE L 265 " --> pdb=" O LEU L 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER L 272 " --> pdb=" O MET L 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU L 258 " --> pdb=" O GLN L 254 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG L 85 " --> pdb=" O VAL L 52 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL L 150 " --> pdb=" O ASP L 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL L 295 " --> pdb=" O VAL L 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN L 294 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR L 228 " --> pdb=" O ASN L 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE L 208 " --> pdb=" O LEU L 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER L 206 " --> pdb=" O PRO L 217 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS M 41 " --> pdb=" O VAL M 242 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS M 41 " --> pdb=" O VAL M 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU M 270 " --> pdb=" O ILE M 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE M 265 " --> pdb=" O LEU M 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER M 272 " --> pdb=" O MET M 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU M 258 " --> pdb=" O GLN M 254 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG M 85 " --> pdb=" O VAL M 52 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL M 150 " --> pdb=" O ASP M 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL M 295 " --> pdb=" O VAL M 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN M 294 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR M 228 " --> pdb=" O ASN M 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE M 208 " --> pdb=" O LEU M 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER M 206 " --> pdb=" O PRO M 217 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS N 41 " --> pdb=" O VAL N 242 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS N 41 " --> pdb=" O VAL N 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU N 270 " --> pdb=" O ILE N 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE N 265 " --> pdb=" O LEU N 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER N 272 " --> pdb=" O MET N 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU N 258 " --> pdb=" O GLN N 254 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG N 85 " --> pdb=" O VAL N 52 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL N 150 " --> pdb=" O ASP N 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL N 295 " --> pdb=" O VAL N 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN N 294 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR N 228 " --> pdb=" O ASN N 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE N 208 " --> pdb=" O LEU N 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER N 206 " --> pdb=" O PRO N 217 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS O 41 " --> pdb=" O VAL O 242 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS O 41 " --> pdb=" O VAL O 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU O 270 " --> pdb=" O ILE O 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE O 265 " --> pdb=" O LEU O 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER O 272 " --> pdb=" O MET O 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU O 258 " --> pdb=" O GLN O 254 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG O 85 " --> pdb=" O VAL O 52 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL O 150 " --> pdb=" O ASP O 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL O 295 " --> pdb=" O VAL O 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN O 294 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR O 228 " --> pdb=" O ASN O 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE O 208 " --> pdb=" O LEU O 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER O 206 " --> pdb=" O PRO O 217 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS P 41 " --> pdb=" O VAL P 242 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS P 41 " --> pdb=" O VAL P 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU P 270 " --> pdb=" O ILE P 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE P 265 " --> pdb=" O LEU P 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER P 272 " --> pdb=" O MET P 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU P 258 " --> pdb=" O GLN P 254 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG P 85 " --> pdb=" O VAL P 52 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL P 150 " --> pdb=" O ASP P 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL P 295 " --> pdb=" O VAL P 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN P 294 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR P 228 " --> pdb=" O ASN P 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE P 208 " --> pdb=" O LEU P 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER P 206 " --> pdb=" O PRO P 217 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Q 41 " --> pdb=" O VAL Q 242 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Q 41 " --> pdb=" O VAL Q 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Q 270 " --> pdb=" O ILE Q 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Q 265 " --> pdb=" O LEU Q 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER Q 272 " --> pdb=" O MET Q 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU Q 258 " --> pdb=" O GLN Q 254 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Q 85 " --> pdb=" O VAL Q 52 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Q 150 " --> pdb=" O ASP Q 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Q 295 " --> pdb=" O VAL Q 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Q 294 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR Q 228 " --> pdb=" O ASN Q 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Q 208 " --> pdb=" O LEU Q 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Q 206 " --> pdb=" O PRO Q 217 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS R 41 " --> pdb=" O VAL R 242 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS R 41 " --> pdb=" O VAL R 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU R 270 " --> pdb=" O ILE R 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE R 265 " --> pdb=" O LEU R 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER R 272 " --> pdb=" O MET R 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU R 258 " --> pdb=" O GLN R 254 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG R 85 " --> pdb=" O VAL R 52 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL R 150 " --> pdb=" O ASP R 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL R 295 " --> pdb=" O VAL R 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN R 294 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR R 228 " --> pdb=" O ASN R 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE R 208 " --> pdb=" O LEU R 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER R 206 " --> pdb=" O PRO R 217 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS S 41 " --> pdb=" O VAL S 242 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS S 41 " --> pdb=" O VAL S 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU S 270 " --> pdb=" O ILE S 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE S 265 " --> pdb=" O LEU S 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER S 272 " --> pdb=" O MET S 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU S 258 " --> pdb=" O GLN S 254 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG S 85 " --> pdb=" O VAL S 52 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL S 150 " --> pdb=" O ASP S 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL S 295 " --> pdb=" O VAL S 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN S 294 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR S 228 " --> pdb=" O ASN S 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE S 208 " --> pdb=" O LEU S 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER S 206 " --> pdb=" O PRO S 217 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS T 41 " --> pdb=" O VAL T 242 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS T 41 " --> pdb=" O VAL T 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU T 270 " --> pdb=" O ILE T 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE T 265 " --> pdb=" O LEU T 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER T 272 " --> pdb=" O MET T 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU T 258 " --> pdb=" O GLN T 254 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG T 85 " --> pdb=" O VAL T 52 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL T 150 " --> pdb=" O ASP T 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL T 295 " --> pdb=" O VAL T 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN T 294 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR T 228 " --> pdb=" O ASN T 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE T 208 " --> pdb=" O LEU T 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER T 206 " --> pdb=" O PRO T 217 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS U 41 " --> pdb=" O VAL U 242 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS U 41 " --> pdb=" O VAL U 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU U 270 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE U 265 " --> pdb=" O LEU U 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER U 272 " --> pdb=" O MET U 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU U 258 " --> pdb=" O GLN U 254 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG U 85 " --> pdb=" O VAL U 52 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL U 150 " --> pdb=" O ASP U 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL U 295 " --> pdb=" O VAL U 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN U 294 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR U 228 " --> pdb=" O ASN U 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE U 208 " --> pdb=" O LEU U 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER U 206 " --> pdb=" O PRO U 217 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS V 41 " --> pdb=" O VAL V 242 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS V 41 " --> pdb=" O VAL V 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU V 270 " --> pdb=" O ILE V 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE V 265 " --> pdb=" O LEU V 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER V 272 " --> pdb=" O MET V 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU V 258 " --> pdb=" O GLN V 254 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG V 85 " --> pdb=" O VAL V 52 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL V 150 " --> pdb=" O ASP V 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL V 295 " --> pdb=" O VAL V 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN V 294 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR V 228 " --> pdb=" O ASN V 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE V 208 " --> pdb=" O LEU V 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER V 206 " --> pdb=" O PRO V 217 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS W 41 " --> pdb=" O VAL W 242 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS W 41 " --> pdb=" O VAL W 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU W 270 " --> pdb=" O ILE W 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE W 265 " --> pdb=" O LEU W 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER W 272 " --> pdb=" O MET W 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU W 258 " --> pdb=" O GLN W 254 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG W 85 " --> pdb=" O VAL W 52 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL W 150 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL W 295 " --> pdb=" O VAL W 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN W 294 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR W 228 " --> pdb=" O ASN W 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE W 208 " --> pdb=" O LEU W 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER W 206 " --> pdb=" O PRO W 217 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS X 41 " --> pdb=" O VAL X 242 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS X 41 " --> pdb=" O VAL X 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU X 270 " --> pdb=" O ILE X 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE X 265 " --> pdb=" O LEU X 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER X 272 " --> pdb=" O MET X 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU X 258 " --> pdb=" O GLN X 254 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG X 85 " --> pdb=" O VAL X 52 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL X 150 " --> pdb=" O ASP X 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL X 295 " --> pdb=" O VAL X 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN X 294 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR X 228 " --> pdb=" O ASN X 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE X 208 " --> pdb=" O LEU X 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER X 206 " --> pdb=" O PRO X 217 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Y 41 " --> pdb=" O VAL Y 242 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Y 41 " --> pdb=" O VAL Y 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Y 270 " --> pdb=" O ILE Y 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Y 265 " --> pdb=" O LEU Y 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER Y 272 " --> pdb=" O MET Y 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU Y 258 " --> pdb=" O GLN Y 254 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Y 85 " --> pdb=" O VAL Y 52 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Y 150 " --> pdb=" O ASP Y 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Y 295 " --> pdb=" O VAL Y 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Y 294 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR Y 228 " --> pdb=" O ASN Y 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Y 208 " --> pdb=" O LEU Y 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Y 206 " --> pdb=" O PRO Y 217 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Z 41 " --> pdb=" O VAL Z 242 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Z 41 " --> pdb=" O VAL Z 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU Z 270 " --> pdb=" O ILE Z 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Z 265 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER Z 272 " --> pdb=" O MET Z 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU Z 258 " --> pdb=" O GLN Z 254 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Z 85 " --> pdb=" O VAL Z 52 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Z 150 " --> pdb=" O ASP Z 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Z 295 " --> pdb=" O VAL Z 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Z 294 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR Z 228 " --> pdb=" O ASN Z 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Z 208 " --> pdb=" O LEU Z 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Z 206 " --> pdb=" O PRO Z 217 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 0 41 " --> pdb=" O VAL 0 242 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 0 41 " --> pdb=" O VAL 0 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 0 270 " --> pdb=" O ILE 0 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE 0 265 " --> pdb=" O LEU 0 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 0 272 " --> pdb=" O MET 0 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 0 258 " --> pdb=" O GLN 0 254 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 0 85 " --> pdb=" O VAL 0 52 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 0 150 " --> pdb=" O ASP 0 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 0 295 " --> pdb=" O VAL 0 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 0 294 " --> pdb=" O THR 0 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 0 228 " --> pdb=" O ASN 0 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 0 208 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 0 206 " --> pdb=" O PRO 0 217 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 1 41 " --> pdb=" O VAL 1 242 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 1 41 " --> pdb=" O VAL 1 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 1 270 " --> pdb=" O ILE 1 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 1 265 " --> pdb=" O LEU 1 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 1 272 " --> pdb=" O MET 1 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 1 258 " --> pdb=" O GLN 1 254 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 1 85 " --> pdb=" O VAL 1 52 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 1 150 " --> pdb=" O ASP 1 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 1 295 " --> pdb=" O VAL 1 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 1 294 " --> pdb=" O THR 1 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 1 228 " --> pdb=" O ASN 1 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 1 208 " --> pdb=" O LEU 1 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 1 206 " --> pdb=" O PRO 1 217 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 2 41 " --> pdb=" O VAL 2 242 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 2 41 " --> pdb=" O VAL 2 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 2 270 " --> pdb=" O ILE 2 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 2 265 " --> pdb=" O LEU 2 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 2 272 " --> pdb=" O MET 2 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 2 258 " --> pdb=" O GLN 2 254 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 2 85 " --> pdb=" O VAL 2 52 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 2 150 " --> pdb=" O ASP 2 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 2 295 " --> pdb=" O VAL 2 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 2 294 " --> pdb=" O THR 2 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 2 228 " --> pdb=" O ASN 2 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 2 208 " --> pdb=" O LEU 2 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 2 206 " --> pdb=" O PRO 2 217 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 3 41 " --> pdb=" O VAL 3 242 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 3 41 " --> pdb=" O VAL 3 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 3 270 " --> pdb=" O ILE 3 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 3 265 " --> pdb=" O LEU 3 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 3 272 " --> pdb=" O MET 3 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 3 258 " --> pdb=" O GLN 3 254 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 3 85 " --> pdb=" O VAL 3 52 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 3 150 " --> pdb=" O ASP 3 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 3 295 " --> pdb=" O VAL 3 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 3 294 " --> pdb=" O THR 3 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 3 228 " --> pdb=" O ASN 3 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 3 208 " --> pdb=" O LEU 3 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER 3 206 " --> pdb=" O PRO 3 217 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 4 41 " --> pdb=" O VAL 4 242 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 4 41 " --> pdb=" O VAL 4 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 4 270 " --> pdb=" O ILE 4 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 4 265 " --> pdb=" O LEU 4 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 4 272 " --> pdb=" O MET 4 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 4 258 " --> pdb=" O GLN 4 254 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 4 85 " --> pdb=" O VAL 4 52 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 4 150 " --> pdb=" O ASP 4 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 4 295 " --> pdb=" O VAL 4 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 4 294 " --> pdb=" O THR 4 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 4 228 " --> pdb=" O ASN 4 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 4 208 " --> pdb=" O LEU 4 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 4 206 " --> pdb=" O PRO 4 217 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 5 41 " --> pdb=" O VAL 5 242 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 5 41 " --> pdb=" O VAL 5 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 5 270 " --> pdb=" O ILE 5 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 5 265 " --> pdb=" O LEU 5 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 5 272 " --> pdb=" O MET 5 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 5 258 " --> pdb=" O GLN 5 254 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 5 85 " --> pdb=" O VAL 5 52 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 5 150 " --> pdb=" O ASP 5 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 5 295 " --> pdb=" O VAL 5 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 5 294 " --> pdb=" O THR 5 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 5 228 " --> pdb=" O ASN 5 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 5 208 " --> pdb=" O LEU 5 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 5 206 " --> pdb=" O PRO 5 217 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 6 41 " --> pdb=" O VAL 6 242 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 6 41 " --> pdb=" O VAL 6 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 6 270 " --> pdb=" O ILE 6 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 6 265 " --> pdb=" O LEU 6 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 6 272 " --> pdb=" O MET 6 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 6 258 " --> pdb=" O GLN 6 254 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 6 85 " --> pdb=" O VAL 6 52 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 6 150 " --> pdb=" O ASP 6 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 6 295 " --> pdb=" O VAL 6 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 6 294 " --> pdb=" O THR 6 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 6 228 " --> pdb=" O ASN 6 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 6 208 " --> pdb=" O LEU 6 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER 6 206 " --> pdb=" O PRO 6 217 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 7 41 " --> pdb=" O VAL 7 242 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 7 41 " --> pdb=" O VAL 7 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 7 270 " --> pdb=" O ILE 7 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 7 265 " --> pdb=" O LEU 7 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 7 272 " --> pdb=" O MET 7 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 7 258 " --> pdb=" O GLN 7 254 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 7 85 " --> pdb=" O VAL 7 52 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 7 150 " --> pdb=" O ASP 7 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 7 295 " --> pdb=" O VAL 7 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 7 294 " --> pdb=" O THR 7 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 7 228 " --> pdb=" O ASN 7 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 7 208 " --> pdb=" O LEU 7 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 7 206 " --> pdb=" O PRO 7 217 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 8 41 " --> pdb=" O VAL 8 242 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 8 41 " --> pdb=" O VAL 8 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 8 270 " --> pdb=" O ILE 8 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE 8 265 " --> pdb=" O LEU 8 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 8 272 " --> pdb=" O MET 8 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 8 258 " --> pdb=" O GLN 8 254 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 8 85 " --> pdb=" O VAL 8 52 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 8 150 " --> pdb=" O ASP 8 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 8 295 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 8 294 " --> pdb=" O THR 8 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 8 228 " --> pdb=" O ASN 8 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 8 208 " --> pdb=" O LEU 8 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 8 206 " --> pdb=" O PRO 8 217 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 9 41 " --> pdb=" O VAL 9 242 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 9 41 " --> pdb=" O VAL 9 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 9 270 " --> pdb=" O ILE 9 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 9 265 " --> pdb=" O LEU 9 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 9 272 " --> pdb=" O MET 9 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 9 258 " --> pdb=" O GLN 9 254 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 9 85 " --> pdb=" O VAL 9 52 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 9 150 " --> pdb=" O ASP 9 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 9 295 " --> pdb=" O VAL 9 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 9 294 " --> pdb=" O THR 9 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 9 228 " --> pdb=" O ASN 9 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 9 208 " --> pdb=" O LEU 9 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 9 206 " --> pdb=" O PRO 9 217 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS a 41 " --> pdb=" O VAL a 242 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS a 41 " --> pdb=" O VAL a 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU a 270 " --> pdb=" O ILE a 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE a 265 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER a 272 " --> pdb=" O MET a 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU a 258 " --> pdb=" O GLN a 254 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG a 85 " --> pdb=" O VAL a 52 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL a 150 " --> pdb=" O ASP a 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL a 295 " --> pdb=" O VAL a 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN a 294 " --> pdb=" O THR a 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR a 228 " --> pdb=" O ASN a 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE a 208 " --> pdb=" O LEU a 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER a 206 " --> pdb=" O PRO a 217 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS b 41 " --> pdb=" O VAL b 242 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS b 41 " --> pdb=" O VAL b 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU b 270 " --> pdb=" O ILE b 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE b 265 " --> pdb=" O LEU b 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER b 272 " --> pdb=" O MET b 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU b 258 " --> pdb=" O GLN b 254 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG b 85 " --> pdb=" O VAL b 52 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL b 150 " --> pdb=" O ASP b 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL b 295 " --> pdb=" O VAL b 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN b 294 " --> pdb=" O THR b 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR b 228 " --> pdb=" O ASN b 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE b 208 " --> pdb=" O LEU b 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER b 206 " --> pdb=" O PRO b 217 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS c 41 " --> pdb=" O VAL c 242 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS c 41 " --> pdb=" O VAL c 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU c 270 " --> pdb=" O ILE c 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE c 265 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER c 272 " --> pdb=" O MET c 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU c 258 " --> pdb=" O GLN c 254 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG c 85 " --> pdb=" O VAL c 52 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL c 150 " --> pdb=" O ASP c 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL c 295 " --> pdb=" O VAL c 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN c 294 " --> pdb=" O THR c 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR c 228 " --> pdb=" O ASN c 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE c 208 " --> pdb=" O LEU c 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER c 206 " --> pdb=" O PRO c 217 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS d 41 " --> pdb=" O VAL d 242 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS d 41 " --> pdb=" O VAL d 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU d 270 " --> pdb=" O ILE d 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE d 265 " --> pdb=" O LEU d 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER d 272 " --> pdb=" O MET d 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU d 258 " --> pdb=" O GLN d 254 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG d 85 " --> pdb=" O VAL d 52 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL d 150 " --> pdb=" O ASP d 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL d 295 " --> pdb=" O VAL d 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN d 294 " --> pdb=" O THR d 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR d 228 " --> pdb=" O ASN d 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE d 208 " --> pdb=" O LEU d 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER d 206 " --> pdb=" O PRO d 217 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS e 41 " --> pdb=" O VAL e 242 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS e 41 " --> pdb=" O VAL e 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU e 270 " --> pdb=" O ILE e 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE e 265 " --> pdb=" O LEU e 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER e 272 " --> pdb=" O MET e 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU e 258 " --> pdb=" O GLN e 254 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG e 85 " --> pdb=" O VAL e 52 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL e 150 " --> pdb=" O ASP e 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL e 295 " --> pdb=" O VAL e 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN e 294 " --> pdb=" O THR e 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR e 228 " --> pdb=" O ASN e 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE e 208 " --> pdb=" O LEU e 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER e 206 " --> pdb=" O PRO e 217 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS f 41 " --> pdb=" O VAL f 242 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS f 41 " --> pdb=" O VAL f 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU f 270 " --> pdb=" O ILE f 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE f 265 " --> pdb=" O LEU f 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER f 272 " --> pdb=" O MET f 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU f 258 " --> pdb=" O GLN f 254 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG f 85 " --> pdb=" O VAL f 52 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL f 150 " --> pdb=" O ASP f 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL f 295 " --> pdb=" O VAL f 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN f 294 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR f 228 " --> pdb=" O ASN f 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE f 208 " --> pdb=" O LEU f 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER f 206 " --> pdb=" O PRO f 217 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS g 41 " --> pdb=" O VAL g 242 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS g 41 " --> pdb=" O VAL g 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU g 270 " --> pdb=" O ILE g 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE g 265 " --> pdb=" O LEU g 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER g 272 " --> pdb=" O MET g 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU g 258 " --> pdb=" O GLN g 254 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG g 85 " --> pdb=" O VAL g 52 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL g 150 " --> pdb=" O ASP g 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL g 295 " --> pdb=" O VAL g 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN g 294 " --> pdb=" O THR g 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR g 228 " --> pdb=" O ASN g 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE g 208 " --> pdb=" O LEU g 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER g 206 " --> pdb=" O PRO g 217 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS h 41 " --> pdb=" O VAL h 242 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS h 41 " --> pdb=" O VAL h 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU h 270 " --> pdb=" O ILE h 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE h 265 " --> pdb=" O LEU h 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER h 272 " --> pdb=" O MET h 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU h 258 " --> pdb=" O GLN h 254 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG h 85 " --> pdb=" O VAL h 52 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL h 150 " --> pdb=" O ASP h 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL h 295 " --> pdb=" O VAL h 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN h 294 " --> pdb=" O THR h 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR h 228 " --> pdb=" O ASN h 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE h 208 " --> pdb=" O LEU h 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER h 206 " --> pdb=" O PRO h 217 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS i 41 " --> pdb=" O VAL i 242 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS i 41 " --> pdb=" O VAL i 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU i 270 " --> pdb=" O ILE i 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE i 265 " --> pdb=" O LEU i 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER i 272 " --> pdb=" O MET i 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU i 258 " --> pdb=" O GLN i 254 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG i 85 " --> pdb=" O VAL i 52 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL i 150 " --> pdb=" O ASP i 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL i 295 " --> pdb=" O VAL i 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN i 294 " --> pdb=" O THR i 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR i 228 " --> pdb=" O ASN i 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE i 208 " --> pdb=" O LEU i 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER i 206 " --> pdb=" O PRO i 217 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS j 41 " --> pdb=" O VAL j 242 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS j 41 " --> pdb=" O VAL j 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU j 270 " --> pdb=" O ILE j 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE j 265 " --> pdb=" O LEU j 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER j 272 " --> pdb=" O MET j 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU j 258 " --> pdb=" O GLN j 254 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG j 85 " --> pdb=" O VAL j 52 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL j 150 " --> pdb=" O ASP j 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL j 295 " --> pdb=" O VAL j 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN j 294 " --> pdb=" O THR j 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR j 228 " --> pdb=" O ASN j 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE j 208 " --> pdb=" O LEU j 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER j 206 " --> pdb=" O PRO j 217 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS k 41 " --> pdb=" O VAL k 242 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS k 41 " --> pdb=" O VAL k 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU k 270 " --> pdb=" O ILE k 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE k 265 " --> pdb=" O LEU k 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER k 272 " --> pdb=" O MET k 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU k 258 " --> pdb=" O GLN k 254 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG k 85 " --> pdb=" O VAL k 52 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL k 150 " --> pdb=" O ASP k 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL k 295 " --> pdb=" O VAL k 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN k 294 " --> pdb=" O THR k 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR k 228 " --> pdb=" O ASN k 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE k 208 " --> pdb=" O LEU k 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER k 206 " --> pdb=" O PRO k 217 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS l 41 " --> pdb=" O VAL l 242 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS l 41 " --> pdb=" O VAL l 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU l 270 " --> pdb=" O ILE l 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE l 265 " --> pdb=" O LEU l 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER l 272 " --> pdb=" O MET l 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU l 258 " --> pdb=" O GLN l 254 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG l 85 " --> pdb=" O VAL l 52 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL l 150 " --> pdb=" O ASP l 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL l 295 " --> pdb=" O VAL l 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN l 294 " --> pdb=" O THR l 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR l 228 " --> pdb=" O ASN l 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE l 208 " --> pdb=" O LEU l 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER l 206 " --> pdb=" O PRO l 217 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS m 41 " --> pdb=" O VAL m 242 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS m 41 " --> pdb=" O VAL m 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU m 270 " --> pdb=" O ILE m 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE m 265 " --> pdb=" O LEU m 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER m 272 " --> pdb=" O MET m 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU m 258 " --> pdb=" O GLN m 254 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG m 85 " --> pdb=" O VAL m 52 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL m 150 " --> pdb=" O ASP m 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL m 295 " --> pdb=" O VAL m 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN m 294 " --> pdb=" O THR m 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR m 228 " --> pdb=" O ASN m 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE m 208 " --> pdb=" O LEU m 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER m 206 " --> pdb=" O PRO m 217 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS n 41 " --> pdb=" O VAL n 242 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS n 41 " --> pdb=" O VAL n 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU n 270 " --> pdb=" O ILE n 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE n 265 " --> pdb=" O LEU n 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER n 272 " --> pdb=" O MET n 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU n 258 " --> pdb=" O GLN n 254 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG n 85 " --> pdb=" O VAL n 52 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL n 150 " --> pdb=" O ASP n 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL n 295 " --> pdb=" O VAL n 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN n 294 " --> pdb=" O THR n 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR n 228 " --> pdb=" O ASN n 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE n 208 " --> pdb=" O LEU n 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER n 206 " --> pdb=" O PRO n 217 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS o 41 " --> pdb=" O VAL o 242 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS o 41 " --> pdb=" O VAL o 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU o 270 " --> pdb=" O ILE o 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE o 265 " --> pdb=" O LEU o 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER o 272 " --> pdb=" O MET o 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU o 258 " --> pdb=" O GLN o 254 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG o 85 " --> pdb=" O VAL o 52 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL o 150 " --> pdb=" O ASP o 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL o 295 " --> pdb=" O VAL o 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN o 294 " --> pdb=" O THR o 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR o 228 " --> pdb=" O ASN o 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE o 208 " --> pdb=" O LEU o 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER o 206 " --> pdb=" O PRO o 217 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS p 41 " --> pdb=" O VAL p 242 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS p 41 " --> pdb=" O VAL p 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU p 270 " --> pdb=" O ILE p 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE p 265 " --> pdb=" O LEU p 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER p 272 " --> pdb=" O MET p 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU p 258 " --> pdb=" O GLN p 254 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG p 85 " --> pdb=" O VAL p 52 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL p 150 " --> pdb=" O ASP p 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL p 295 " --> pdb=" O VAL p 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN p 294 " --> pdb=" O THR p 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR p 228 " --> pdb=" O ASN p 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE p 208 " --> pdb=" O LEU p 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER p 206 " --> pdb=" O PRO p 217 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS q 41 " --> pdb=" O VAL q 242 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS q 41 " --> pdb=" O VAL q 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU q 270 " --> pdb=" O ILE q 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE q 265 " --> pdb=" O LEU q 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER q 272 " --> pdb=" O MET q 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU q 258 " --> pdb=" O GLN q 254 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG q 85 " --> pdb=" O VAL q 52 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL q 150 " --> pdb=" O ASP q 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL q 295 " --> pdb=" O VAL q 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN q 294 " --> pdb=" O THR q 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR q 228 " --> pdb=" O ASN q 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE q 208 " --> pdb=" O LEU q 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER q 206 " --> pdb=" O PRO q 217 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS r 41 " --> pdb=" O VAL r 242 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS r 41 " --> pdb=" O VAL r 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU r 270 " --> pdb=" O ILE r 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE r 265 " --> pdb=" O LEU r 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER r 272 " --> pdb=" O MET r 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU r 258 " --> pdb=" O GLN r 254 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG r 85 " --> pdb=" O VAL r 52 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL r 150 " --> pdb=" O ASP r 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL r 295 " --> pdb=" O VAL r 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN r 294 " --> pdb=" O THR r 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR r 228 " --> pdb=" O ASN r 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE r 208 " --> pdb=" O LEU r 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER r 206 " --> pdb=" O PRO r 217 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS s 41 " --> pdb=" O VAL s 242 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS s 41 " --> pdb=" O VAL s 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU s 270 " --> pdb=" O ILE s 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE s 265 " --> pdb=" O LEU s 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER s 272 " --> pdb=" O MET s 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU s 258 " --> pdb=" O GLN s 254 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG s 85 " --> pdb=" O VAL s 52 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL s 150 " --> pdb=" O ASP s 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL s 295 " --> pdb=" O VAL s 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN s 294 " --> pdb=" O THR s 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR s 228 " --> pdb=" O ASN s 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE s 208 " --> pdb=" O LEU s 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER s 206 " --> pdb=" O PRO s 217 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS t 41 " --> pdb=" O VAL t 242 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS t 41 " --> pdb=" O VAL t 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU t 270 " --> pdb=" O ILE t 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE t 265 " --> pdb=" O LEU t 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER t 272 " --> pdb=" O MET t 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU t 258 " --> pdb=" O GLN t 254 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG t 85 " --> pdb=" O VAL t 52 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL t 150 " --> pdb=" O ASP t 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL t 295 " --> pdb=" O VAL t 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN t 294 " --> pdb=" O THR t 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR t 228 " --> pdb=" O ASN t 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE t 208 " --> pdb=" O LEU t 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER t 206 " --> pdb=" O PRO t 217 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS u 41 " --> pdb=" O VAL u 242 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS u 41 " --> pdb=" O VAL u 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU u 270 " --> pdb=" O ILE u 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE u 265 " --> pdb=" O LEU u 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER u 272 " --> pdb=" O MET u 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU u 258 " --> pdb=" O GLN u 254 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG u 85 " --> pdb=" O VAL u 52 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL u 150 " --> pdb=" O ASP u 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL u 295 " --> pdb=" O VAL u 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN u 294 " --> pdb=" O THR u 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR u 228 " --> pdb=" O ASN u 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE u 208 " --> pdb=" O LEU u 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER u 206 " --> pdb=" O PRO u 217 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS v 41 " --> pdb=" O VAL v 242 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS v 41 " --> pdb=" O VAL v 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU v 270 " --> pdb=" O ILE v 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE v 265 " --> pdb=" O LEU v 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER v 272 " --> pdb=" O MET v 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU v 258 " --> pdb=" O GLN v 254 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG v 85 " --> pdb=" O VAL v 52 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL v 150 " --> pdb=" O ASP v 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL v 295 " --> pdb=" O VAL v 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN v 294 " --> pdb=" O THR v 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR v 228 " --> pdb=" O ASN v 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE v 208 " --> pdb=" O LEU v 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER v 206 " --> pdb=" O PRO v 217 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS w 41 " --> pdb=" O VAL w 242 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS w 41 " --> pdb=" O VAL w 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU w 270 " --> pdb=" O ILE w 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE w 265 " --> pdb=" O LEU w 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER w 272 " --> pdb=" O MET w 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU w 258 " --> pdb=" O GLN w 254 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG w 85 " --> pdb=" O VAL w 52 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL w 150 " --> pdb=" O ASP w 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL w 295 " --> pdb=" O VAL w 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN w 294 " --> pdb=" O THR w 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR w 228 " --> pdb=" O ASN w 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE w 208 " --> pdb=" O LEU w 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER w 206 " --> pdb=" O PRO w 217 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS x 41 " --> pdb=" O VAL x 242 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS x 41 " --> pdb=" O VAL x 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU x 270 " --> pdb=" O ILE x 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE x 265 " --> pdb=" O LEU x 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER x 272 " --> pdb=" O MET x 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU x 258 " --> pdb=" O GLN x 254 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG x 85 " --> pdb=" O VAL x 52 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL x 150 " --> pdb=" O ASP x 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL x 295 " --> pdb=" O VAL x 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN x 294 " --> pdb=" O THR x 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR x 228 " --> pdb=" O ASN x 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE x 208 " --> pdb=" O LEU x 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER x 206 " --> pdb=" O PRO x 217 " (cutoff:3.500A) 5880 hydrogen bonds defined for protein. 16920 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 99.91 Time building geometry restraints manager: 43.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 44748 1.34 - 1.45: 14979 1.45 - 1.57: 76053 1.57 - 1.68: 0 1.68 - 1.80: 480 Bond restraints: 136260 Sorted by residual: bond pdb=" C ARG 3 239 " pdb=" N GLN 3 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG 6 239 " pdb=" N GLN 6 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG g 239 " pdb=" N GLN g 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG L 239 " pdb=" N GLN L 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG k 239 " pdb=" N GLN k 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 ... (remaining 136255 not shown) Histogram of bond angle deviations from ideal: 100.16 - 106.93: 4644 106.93 - 113.71: 76992 113.71 - 120.49: 51798 120.49 - 127.27: 50820 127.27 - 134.04: 1446 Bond angle restraints: 185700 Sorted by residual: angle pdb=" N PRO n 248 " pdb=" CA PRO n 248 " pdb=" C PRO n 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO d 248 " pdb=" CA PRO d 248 " pdb=" C PRO d 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO r 248 " pdb=" CA PRO r 248 " pdb=" C PRO r 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO I 248 " pdb=" CA PRO I 248 " pdb=" C PRO I 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO O 248 " pdb=" CA PRO O 248 " pdb=" C PRO O 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 ... (remaining 185695 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 76248 17.98 - 35.97: 4692 35.97 - 53.95: 1080 53.95 - 71.93: 180 71.93 - 89.91: 240 Dihedral angle restraints: 82440 sinusoidal: 33420 harmonic: 49020 Sorted by residual: dihedral pdb=" CA LEU i 233 " pdb=" C LEU i 233 " pdb=" N ARG i 234 " pdb=" CA ARG i 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 dihedral pdb=" CA LEU T 233 " pdb=" C LEU T 233 " pdb=" N ARG T 234 " pdb=" CA ARG T 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 dihedral pdb=" CA LEU 8 233 " pdb=" C LEU 8 233 " pdb=" N ARG 8 234 " pdb=" CA ARG 8 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 ... (remaining 82437 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 14328 0.040 - 0.080: 4878 0.080 - 0.120: 1974 0.120 - 0.160: 240 0.160 - 0.200: 60 Chirality restraints: 21480 Sorted by residual: chirality pdb=" CA PRO V 248 " pdb=" N PRO V 248 " pdb=" C PRO V 248 " pdb=" CB PRO V 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 chirality pdb=" CA PRO p 248 " pdb=" N PRO p 248 " pdb=" C PRO p 248 " pdb=" CB PRO p 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 chirality pdb=" CA PRO 7 248 " pdb=" N PRO 7 248 " pdb=" C PRO 7 248 " pdb=" CB PRO 7 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 ... (remaining 21477 not shown) Planarity restraints: 24000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN W 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO W 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO W 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO W 248 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN i 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO i 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO i 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO i 248 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN q 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO q 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO q 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO q 248 " 0.031 5.00e-02 4.00e+02 ... (remaining 23997 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 28464 2.79 - 3.32: 120585 3.32 - 3.85: 230175 3.85 - 4.37: 285528 4.37 - 4.90: 462621 Nonbonded interactions: 1127373 Sorted by model distance: nonbonded pdb=" NH2 ARG H 101 " pdb=" OD2 ASP u 12 " model vdw 2.264 2.520 nonbonded pdb=" NH2 ARG N 101 " pdb=" OD2 ASP i 12 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP 0 12 " pdb=" NH2 ARG q 101 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP B 12 " pdb=" NH2 ARG W 101 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP T 12 " pdb=" NH2 ARG c 101 " model vdw 2.264 2.520 ... (remaining 1127368 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 84960 2.51 5 N 23880 2.21 5 O 24300 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.140 Extract box with map and model: 36.050 Check model and map are aligned: 1.540 Convert atoms to be neutral: 0.870 Process input model: 314.490 Find NCS groups from input model: 7.720 Set up NCS constraints: 1.650 Set refine NCS operators: 0.000 Set scattering table: 0.050 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:11.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 380.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 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 0.032 136260 Z= 0.299 Angle : 0.629 6.432 185700 Z= 0.373 Chirality : 0.047 0.200 21480 Planarity : 0.005 0.055 24000 Dihedral : 13.912 89.913 50760 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer Outliers : 0.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.05), residues: 16560 helix: -1.07 (0.06), residues: 4200 sheet: 0.05 (0.07), residues: 3360 loop : -1.23 (0.06), residues: 9000 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3384 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 3264 time to evaluate : 12.211 Fit side-chains outliers start: 120 outliers final: 0 residues processed: 3264 average time/residue: 2.3954 time to fit residues: 10767.6696 Evaluate side-chains 2071 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2071 time to evaluate : 12.268 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 16.0556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1418 optimal weight: 4.9990 chunk 1273 optimal weight: 3.9990 chunk 706 optimal weight: 4.9990 chunk 434 optimal weight: 10.0000 chunk 858 optimal weight: 6.9990 chunk 680 optimal weight: 5.9990 chunk 1316 optimal weight: 6.9990 chunk 509 optimal weight: 0.7980 chunk 800 optimal weight: 10.0000 chunk 980 optimal weight: 8.9990 chunk 1525 optimal weight: 6.9990 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 GLN A 54 GLN A 142 ASN A 240 GLN A 247 GLN A 299 GLN B 27 GLN B 142 ASN B 225 ASN B 240 GLN C 27 GLN C 110 HIS C 142 ASN C 240 GLN C 299 GLN D 27 GLN D 54 GLN D 110 HIS D 142 ASN D 240 GLN D 299 GLN E 17 GLN E 27 GLN E 54 GLN E 142 ASN E 240 GLN F 17 GLN F 27 GLN F 54 GLN F 142 ASN F 240 GLN G 27 GLN G 54 GLN G 110 HIS G 142 ASN G 240 GLN G 247 GLN G 299 GLN H 27 GLN H 142 ASN H 225 ASN H 240 GLN I 27 GLN I 110 HIS I 142 ASN I 240 GLN I 299 GLN J 27 GLN J 54 GLN J 110 HIS J 142 ASN J 240 GLN J 299 GLN K 27 GLN K 54 GLN K 110 HIS K 142 ASN K 240 GLN K 247 GLN K 299 GLN L 17 GLN L 27 GLN L 54 GLN L 142 ASN L 240 GLN M 27 GLN M 54 GLN M 99 HIS M 110 HIS M 142 ASN M 240 GLN M 299 GLN N 27 GLN N 54 GLN N 142 ASN N 225 ASN N 240 GLN O 27 GLN O 110 HIS O 142 ASN O 240 GLN O 299 GLN P 27 GLN P 110 HIS P 142 ASN P 240 GLN P 299 GLN Q 27 GLN Q 54 GLN Q 110 HIS Q 142 ASN Q 240 GLN Q 299 GLN R 17 GLN R 27 GLN R 54 GLN R 142 ASN R 240 GLN S 27 GLN S 54 GLN S 142 ASN S 240 GLN S 247 GLN S 299 GLN T 27 GLN T 142 ASN T 225 ASN T 240 GLN U 17 GLN U 27 GLN U 54 GLN U 142 ASN U 240 GLN V 27 GLN V 54 GLN V 99 HIS V 142 ASN V 240 GLN V 247 GLN V 299 GLN W 27 GLN W 54 GLN W 142 ASN W 225 ASN W 240 GLN X 27 GLN X 110 HIS X 142 ASN X 240 GLN X 299 GLN Y 27 GLN Y 54 GLN Y 110 HIS Y 142 ASN Y 240 GLN Y 299 GLN Z 27 GLN Z 54 GLN Z 99 HIS Z 142 ASN Z 240 GLN Z 299 GLN 0 27 GLN 0 54 GLN 0 142 ASN 0 225 ASN 0 240 GLN 1 27 GLN 1 110 HIS 1 142 ASN 1 240 GLN 1 299 GLN 2 27 GLN 2 54 GLN 2 110 HIS 2 142 ASN 2 240 GLN 2 247 GLN 2 299 GLN 3 17 GLN 3 27 GLN 3 54 GLN 3 142 ASN 3 240 GLN 4 27 GLN 4 110 HIS 4 142 ASN 4 240 GLN 4 299 GLN 5 27 GLN 5 54 GLN 5 110 HIS 5 142 ASN 5 240 GLN 5 247 GLN 5 299 GLN 6 17 GLN 6 27 GLN 6 54 GLN 6 142 ASN 6 240 GLN 7 27 GLN 7 54 GLN 7 99 HIS 7 142 ASN 7 240 GLN 7 247 GLN 7 299 GLN 8 27 GLN 8 54 GLN 8 142 ASN 8 225 ASN 8 240 GLN 9 27 GLN 9 54 GLN 9 110 HIS 9 142 ASN 9 240 GLN 9 299 GLN a 17 GLN a 27 GLN a 54 GLN a 142 ASN a 240 GLN b 27 GLN b 54 GLN b 99 HIS b 142 ASN b 240 GLN b 247 GLN b 299 GLN c 27 GLN c 54 GLN c 142 ASN c 225 ASN c 240 GLN d 27 GLN d 110 HIS d 142 ASN d 240 GLN d 299 GLN e 27 GLN e 110 HIS e 142 ASN e 240 GLN e 299 GLN f 27 GLN f 54 GLN f 110 HIS f 142 ASN f 240 GLN f 247 GLN f 299 GLN g 17 GLN g 27 GLN g 54 GLN g 142 ASN g 240 GLN h 27 GLN h 54 GLN h 99 HIS h 110 HIS h 142 ASN h 240 GLN h 299 GLN i 27 GLN i 54 GLN i 142 ASN i 225 ASN i 240 GLN j 27 GLN j 54 GLN j 110 HIS j 142 ASN j 240 GLN j 247 GLN j 299 GLN k 17 GLN k 27 GLN k 54 GLN k 142 ASN k 240 GLN l 27 GLN l 54 GLN l 99 HIS l 142 ASN l 240 GLN l 299 GLN m 27 GLN m 54 GLN m 142 ASN m 225 ASN m 240 GLN n 27 GLN n 110 HIS n 142 ASN n 240 GLN n 299 GLN o 17 GLN o 27 GLN o 54 GLN o 142 ASN o 240 GLN p 27 GLN p 54 GLN p 99 HIS p 142 ASN p 240 GLN p 247 GLN p 299 GLN q 27 GLN q 54 GLN q 142 ASN q 225 ASN q 240 GLN r 27 GLN r 110 HIS r 142 ASN r 240 GLN r 299 GLN s 27 GLN s 54 GLN s 110 HIS s 142 ASN s 240 GLN s 247 GLN s 299 GLN t 27 GLN t 54 GLN t 110 HIS t 142 ASN t 240 GLN t 247 GLN t 299 GLN u 27 GLN u 142 ASN u 225 ASN u 240 GLN v 27 GLN v 110 HIS v 142 ASN v 240 GLN v 299 GLN w 27 GLN w 54 GLN w 110 HIS w 142 ASN w 240 GLN w 247 GLN w 299 GLN x 17 GLN x 27 GLN x 54 GLN x 142 ASN x 240 GLN Total number of N/Q/H flips: 335 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.2092 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.050 136260 Z= 0.371 Angle : 0.766 8.722 185700 Z= 0.412 Chirality : 0.052 0.248 21480 Planarity : 0.007 0.063 24000 Dihedral : 5.814 23.641 18720 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer Outliers : 1.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.06), residues: 16560 helix: 0.00 (0.07), residues: 4620 sheet: 0.45 (0.07), residues: 3360 loop : -0.95 (0.06), residues: 8580 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2415 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 2247 time to evaluate : 12.124 Fit side-chains outliers start: 168 outliers final: 120 residues processed: 2331 average time/residue: 2.4298 time to fit residues: 7749.9592 Evaluate side-chains 2179 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2059 time to evaluate : 12.289 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 72 residues processed: 48 average time/residue: 1.5765 time to fit residues: 134.6316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 847 optimal weight: 2.9990 chunk 473 optimal weight: 7.9990 chunk 1269 optimal weight: 0.9980 chunk 1038 optimal weight: 0.6980 chunk 420 optimal weight: 7.9990 chunk 1528 optimal weight: 6.9990 chunk 1651 optimal weight: 6.9990 chunk 1361 optimal weight: 9.9990 chunk 1515 optimal weight: 0.7980 chunk 521 optimal weight: 0.7980 chunk 1226 optimal weight: 2.9990 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 99 HIS A 110 HIS A 299 GLN B 225 ASN C 17 GLN C 299 GLN D 54 GLN E 54 GLN F 54 GLN G 54 GLN G 99 HIS G 299 GLN H 225 ASN I 17 GLN I 299 GLN J 54 GLN K 54 GLN L 54 GLN M 54 GLN M 99 HIS ** M 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN Q 54 GLN R 54 GLN S 54 GLN S 99 HIS S 110 HIS S 299 GLN T 225 ASN U 54 GLN V 54 GLN V 99 HIS V 299 GLN W 225 ASN X 17 GLN X 299 GLN Y 54 GLN Z 54 GLN Z 99 HIS Z 110 HIS Z 247 GLN Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 2 54 GLN 3 54 GLN 4 17 GLN 4 299 GLN 5 54 GLN 6 54 GLN 7 54 GLN 7 99 HIS 7 110 HIS 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN a 54 GLN b 54 GLN b 99 HIS b 299 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN f 54 GLN g 54 GLN h 54 GLN h 99 HIS ** h 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 225 ASN j 54 GLN k 54 GLN l 54 GLN l 99 HIS l 110 HIS l 247 GLN l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN p 54 GLN p 99 HIS p 110 HIS p 299 GLN q 54 GLN q 225 ASN r 17 GLN r 299 GLN s 54 GLN t 54 GLN t 99 HIS t 299 GLN u 225 ASN v 17 GLN v 299 GLN w 54 GLN x 54 GLN Total number of N/Q/H flips: 106 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8617 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.031 136260 Z= 0.172 Angle : 0.562 5.015 185700 Z= 0.302 Chirality : 0.045 0.155 21480 Planarity : 0.004 0.047 24000 Dihedral : 5.303 22.357 18720 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer Outliers : 0.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.06), residues: 16560 helix: 1.00 (0.07), residues: 4260 sheet: 0.42 (0.06), residues: 3360 loop : -0.59 (0.06), residues: 8940 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2163 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 2091 time to evaluate : 12.020 Fit side-chains outliers start: 72 outliers final: 72 residues processed: 2163 average time/residue: 2.3760 time to fit residues: 7069.1607 Evaluate side-chains 2090 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 2018 time to evaluate : 12.232 Switching outliers to nearest non-outliers outliers start: 72 outliers final: 72 residues processed: 0 time to fit residues: 16.2857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1510 optimal weight: 9.9990 chunk 1149 optimal weight: 7.9990 chunk 793 optimal weight: 3.9990 chunk 169 optimal weight: 10.0000 chunk 729 optimal weight: 10.0000 chunk 1026 optimal weight: 2.9990 chunk 1533 optimal weight: 7.9990 chunk 1623 optimal weight: 7.9990 chunk 801 optimal weight: 10.0000 chunk 1453 optimal weight: 10.0000 chunk 437 optimal weight: 4.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 225 ASN B 247 GLN C 17 GLN C 247 GLN C 299 GLN D 54 GLN E 54 GLN F 54 GLN F 247 GLN G 54 GLN G 299 GLN H 225 ASN H 247 GLN I 17 GLN I 247 GLN I 299 GLN J 54 GLN L 54 GLN M 54 GLN M 247 GLN M 299 GLN N 54 GLN N 225 ASN N 247 GLN O 17 GLN O 247 GLN O 299 GLN P 17 GLN P 247 GLN P 299 GLN Q 54 GLN R 17 GLN R 54 GLN R 247 GLN S 54 GLN S 299 GLN T 54 GLN T 225 ASN T 247 GLN U 54 GLN V 54 GLN V 299 GLN W 54 GLN W 225 ASN W 247 GLN X 17 GLN X 247 GLN X 299 GLN Y 54 GLN Z 54 GLN Z 299 GLN 0 54 GLN 0 225 ASN 0 247 GLN 1 17 GLN 1 299 GLN 3 54 GLN 3 247 GLN 4 17 GLN 4 247 GLN 4 299 GLN 6 17 GLN 6 54 GLN 7 54 GLN 7 299 GLN 8 54 GLN 8 225 ASN 8 247 GLN 9 54 GLN a 54 GLN b 54 GLN b 299 GLN c 54 GLN c 225 ASN c 247 GLN d 17 GLN d 247 GLN d 299 GLN e 17 GLN e 247 GLN e 299 GLN g 17 GLN g 54 GLN h 54 GLN h 247 GLN h 299 GLN i 54 GLN i 225 ASN i 247 GLN k 54 GLN k 247 GLN l 54 GLN l 299 GLN m 54 GLN m 225 ASN m 247 GLN n 17 GLN n 247 GLN n 299 GLN o 54 GLN p 54 GLN p 299 GLN q 54 GLN q 225 ASN q 247 GLN r 17 GLN r 247 GLN r 299 GLN t 54 GLN t 299 GLN u 225 ASN u 247 GLN v 17 GLN v 247 GLN v 299 GLN x 54 GLN x 247 GLN Total number of N/Q/H flips: 119 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.2402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.057 136260 Z= 0.465 Angle : 0.839 9.926 185700 Z= 0.450 Chirality : 0.056 0.284 21480 Planarity : 0.007 0.065 24000 Dihedral : 5.911 24.452 18720 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 4.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer Outliers : 1.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.06), residues: 16560 helix: 0.28 (0.07), residues: 4620 sheet: 0.41 (0.07), residues: 3360 loop : -0.77 (0.06), residues: 8580 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2303 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 2135 time to evaluate : 12.231 Fit side-chains outliers start: 168 outliers final: 144 residues processed: 2219 average time/residue: 2.3858 time to fit residues: 7283.1386 Evaluate side-chains 2153 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 2009 time to evaluate : 12.211 Switching outliers to nearest non-outliers outliers start: 144 outliers final: 84 residues processed: 60 average time/residue: 1.2440 time to fit residues: 144.5155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1352 optimal weight: 0.8980 chunk 921 optimal weight: 0.8980 chunk 23 optimal weight: 0.8980 chunk 1209 optimal weight: 0.7980 chunk 670 optimal weight: 6.9990 chunk 1385 optimal weight: 2.9990 chunk 1122 optimal weight: 0.5980 chunk 1 optimal weight: 6.9990 chunk 829 optimal weight: 2.9990 chunk 1457 optimal weight: 3.9990 chunk 409 optimal weight: 3.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 294 ASN A 299 GLN B 225 ASN C 17 GLN D 54 GLN E 54 GLN F 54 GLN G 54 GLN G 299 GLN H 225 ASN I 17 GLN J 54 GLN K 54 GLN L 54 GLN M 54 GLN M 294 ASN M 299 GLN N 225 ASN O 17 GLN P 17 GLN Q 54 GLN R 54 GLN S 54 GLN S 294 ASN S 299 GLN T 225 ASN U 54 GLN V 54 GLN V 110 HIS V 299 GLN W 225 ASN X 17 GLN Y 54 GLN Z 54 GLN Z 294 ASN Z 299 GLN 0 128 GLN 0 225 ASN 1 17 GLN 2 54 GLN 3 54 GLN 4 17 GLN 5 54 GLN 6 54 GLN 7 54 GLN 7 299 GLN 8 225 ASN 9 54 GLN a 54 GLN b 54 GLN b 110 HIS b 299 GLN c 225 ASN d 17 GLN e 17 GLN f 54 GLN g 54 GLN h 54 GLN h 294 ASN h 299 GLN i 225 ASN j 54 GLN k 54 GLN l 54 GLN l 294 ASN l 299 GLN m 225 ASN n 17 GLN o 54 GLN p 54 GLN p 299 GLN q 225 ASN r 17 GLN s 54 GLN t 54 GLN t 299 GLN u 128 GLN u 225 ASN v 17 GLN w 54 GLN x 54 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.2421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.028 136260 Z= 0.151 Angle : 0.536 4.917 185700 Z= 0.287 Chirality : 0.045 0.139 21480 Planarity : 0.004 0.044 24000 Dihedral : 5.216 22.247 18720 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer Outliers : 0.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.06), residues: 16560 helix: 0.88 (0.07), residues: 4620 sheet: 0.45 (0.07), residues: 3780 loop : -0.62 (0.07), residues: 8160 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2070 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1974 time to evaluate : 11.725 Fit side-chains outliers start: 96 outliers final: 84 residues processed: 2058 average time/residue: 2.4635 time to fit residues: 6938.6098 Evaluate side-chains 2192 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 2108 time to evaluate : 12.152 Switching outliers to nearest non-outliers outliers start: 84 outliers final: 84 residues processed: 0 time to fit residues: 16.0264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 546 optimal weight: 4.9990 chunk 1462 optimal weight: 0.6980 chunk 320 optimal weight: 0.9980 chunk 953 optimal weight: 8.9990 chunk 400 optimal weight: 0.0170 chunk 1625 optimal weight: 9.9990 chunk 1349 optimal weight: 5.9990 chunk 752 optimal weight: 6.9990 chunk 135 optimal weight: 9.9990 chunk 537 optimal weight: 8.9990 chunk 853 optimal weight: 1.9990 overall best weight: 1.7422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 225 ASN C 17 GLN C 299 GLN D 54 GLN E 54 GLN F 54 GLN G 54 GLN G 299 GLN H 128 GLN H 225 ASN I 17 GLN I 299 GLN J 54 GLN L 54 GLN M 54 GLN M 299 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN Q 54 GLN R 54 GLN S 54 GLN S 299 GLN T 54 GLN T 225 ASN U 54 GLN V 54 GLN V 299 GLN W 225 ASN X 17 GLN X 299 GLN Y 54 GLN Z 54 GLN Z 299 GLN 0 54 GLN 0 225 ASN 1 17 GLN 1 299 GLN 3 54 GLN 4 17 GLN 4 299 GLN 6 17 GLN 6 54 GLN 7 54 GLN 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN a 54 GLN b 54 GLN b 299 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN g 17 GLN g 54 GLN h 54 GLN h 299 GLN i 225 ASN k 54 GLN l 54 GLN l 299 GLN m 54 GLN m 128 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN p 54 GLN p 299 GLN q 54 GLN q 225 ASN r 17 GLN r 299 GLN t 54 GLN t 299 GLN u 225 ASN v 17 GLN v 299 GLN x 54 GLN Total number of N/Q/H flips: 86 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8625 moved from start: 0.2432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.036 136260 Z= 0.200 Angle : 0.591 5.838 185700 Z= 0.314 Chirality : 0.046 0.174 21480 Planarity : 0.005 0.047 24000 Dihedral : 5.274 22.680 18720 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer Outliers : 0.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.06), residues: 16560 helix: 0.87 (0.07), residues: 4620 sheet: 0.46 (0.07), residues: 3780 loop : -0.59 (0.07), residues: 8160 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2236 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 2104 time to evaluate : 12.200 Fit side-chains outliers start: 132 outliers final: 120 residues processed: 2188 average time/residue: 2.4022 time to fit residues: 7236.5045 Evaluate side-chains 2120 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2000 time to evaluate : 12.230 Switching outliers to nearest non-outliers outliers start: 120 outliers final: 84 residues processed: 36 average time/residue: 0.9739 time to fit residues: 84.1089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1567 optimal weight: 9.9990 chunk 183 optimal weight: 10.0000 chunk 926 optimal weight: 4.9990 chunk 1187 optimal weight: 0.3980 chunk 919 optimal weight: 0.8980 chunk 1368 optimal weight: 4.9990 chunk 907 optimal weight: 3.9990 chunk 1619 optimal weight: 6.9990 chunk 1013 optimal weight: 2.9990 chunk 987 optimal weight: 10.0000 chunk 747 optimal weight: 4.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 225 ASN C 17 GLN C 299 GLN E 54 GLN E 299 GLN F 54 GLN F 299 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 225 ASN I 17 GLN I 299 GLN K 54 GLN L 54 GLN L 299 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN R 54 GLN R 299 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 54 GLN T 225 ASN U 54 GLN U 299 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 54 GLN W 225 ASN X 17 GLN X 299 GLN Y 54 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 2 54 GLN 3 54 GLN 3 299 GLN 4 17 GLN 4 299 GLN 5 54 GLN 6 54 GLN 6 299 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 225 ASN a 54 GLN a 299 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN f 54 GLN g 54 GLN g 299 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 54 GLN i 225 ASN j 54 GLN k 54 GLN k 299 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN o 299 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 225 ASN r 17 GLN r 299 GLN s 54 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 225 ASN v 17 GLN v 299 GLN w 54 GLN x 54 GLN x 299 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8642 moved from start: 0.2452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 136260 Z= 0.260 Angle : 0.654 6.716 185700 Z= 0.347 Chirality : 0.048 0.203 21480 Planarity : 0.005 0.051 24000 Dihedral : 5.469 23.637 18720 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer Outliers : 1.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.06), residues: 16560 helix: 0.74 (0.07), residues: 4620 sheet: 0.48 (0.07), residues: 3780 loop : -0.65 (0.06), residues: 8160 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2141 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 1985 time to evaluate : 12.247 Fit side-chains outliers start: 156 outliers final: 144 residues processed: 2081 average time/residue: 2.4107 time to fit residues: 6904.7844 Evaluate side-chains 2126 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1982 time to evaluate : 12.143 Switching outliers to nearest non-outliers outliers start: 144 outliers final: 96 residues processed: 48 average time/residue: 0.9680 time to fit residues: 106.1764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1001 optimal weight: 3.9990 chunk 646 optimal weight: 0.3980 chunk 967 optimal weight: 9.9990 chunk 487 optimal weight: 0.9980 chunk 318 optimal weight: 7.9990 chunk 313 optimal weight: 10.0000 chunk 1029 optimal weight: 3.9990 chunk 1103 optimal weight: 4.9990 chunk 800 optimal weight: 7.9990 chunk 150 optimal weight: 7.9990 chunk 1272 optimal weight: 2.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 225 ASN C 17 GLN C 299 GLN D 54 GLN E 54 GLN E 299 GLN F 54 GLN F 299 GLN G 54 GLN G 299 GLN H 225 ASN I 17 GLN I 299 GLN J 54 GLN L 54 GLN L 299 GLN M 54 GLN M 299 GLN N 54 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN Q 54 GLN R 54 GLN R 299 GLN S 54 GLN S 299 GLN T 54 GLN T 225 ASN U 54 GLN U 299 GLN V 54 GLN V 299 GLN W 54 GLN W 225 ASN X 17 GLN X 299 GLN Y 54 GLN Z 54 GLN Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 3 54 GLN 3 299 GLN 4 17 GLN 4 299 GLN 6 54 GLN 6 299 GLN 7 54 GLN 7 299 GLN 8 225 ASN 9 54 GLN a 54 GLN a 299 GLN b 54 GLN b 299 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN g 54 GLN g 299 GLN h 54 GLN h 299 GLN i 54 GLN i 225 ASN k 54 GLN k 299 GLN l 54 GLN l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN o 299 GLN p 54 GLN p 299 GLN q 225 ASN r 17 GLN r 299 GLN t 54 GLN t 299 GLN u 225 ASN v 17 GLN v 299 GLN x 54 GLN x 299 GLN Total number of N/Q/H flips: 93 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8639 moved from start: 0.2476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 136260 Z= 0.247 Angle : 0.643 6.556 185700 Z= 0.342 Chirality : 0.048 0.201 21480 Planarity : 0.005 0.050 24000 Dihedral : 5.458 23.525 18720 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer Outliers : 0.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.06), residues: 16560 helix: 0.71 (0.07), residues: 4620 sheet: 0.47 (0.07), residues: 3780 loop : -0.67 (0.06), residues: 8160 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2139 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1995 time to evaluate : 11.952 Fit side-chains outliers start: 144 outliers final: 132 residues processed: 2091 average time/residue: 2.3941 time to fit residues: 6909.2963 Evaluate side-chains 2121 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1989 time to evaluate : 12.101 Switching outliers to nearest non-outliers outliers start: 132 outliers final: 96 residues processed: 36 average time/residue: 0.9333 time to fit residues: 80.7556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1472 optimal weight: 8.9990 chunk 1551 optimal weight: 5.9990 chunk 1415 optimal weight: 2.9990 chunk 1508 optimal weight: 3.9990 chunk 1550 optimal weight: 0.7980 chunk 908 optimal weight: 0.0870 chunk 657 optimal weight: 1.9990 chunk 1184 optimal weight: 0.7980 chunk 463 optimal weight: 7.9990 chunk 1363 optimal weight: 6.9990 chunk 1427 optimal weight: 1.9990 overall best weight: 1.1362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 128 GLN B 225 ASN C 17 GLN C 128 GLN C 299 GLN E 54 GLN E 299 GLN F 54 GLN F 299 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 225 ASN I 17 GLN I 299 GLN K 54 GLN L 54 GLN L 299 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 225 ASN O 17 GLN O 128 GLN O 299 GLN P 17 GLN P 128 GLN P 299 GLN R 54 GLN R 299 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 225 ASN U 54 GLN U 299 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 128 GLN W 225 ASN X 17 GLN X 128 GLN X 299 GLN Y 54 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 2 54 GLN 3 54 GLN 3 299 GLN 4 17 GLN 4 128 GLN 4 299 GLN 5 54 GLN 6 54 GLN 6 299 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 225 ASN a 54 GLN a 299 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 225 ASN d 17 GLN d 128 GLN d 299 GLN e 17 GLN e 128 GLN e 299 GLN f 54 GLN g 54 GLN g 299 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 225 ASN j 54 GLN k 54 GLN k 299 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN o 299 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 128 GLN q 225 ASN r 17 GLN r 128 GLN r 299 GLN s 54 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 225 ASN v 17 GLN v 299 GLN w 54 GLN x 54 GLN x 299 GLN Total number of N/Q/H flips: 92 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.2516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.030 136260 Z= 0.162 Angle : 0.552 5.159 185700 Z= 0.293 Chirality : 0.045 0.154 21480 Planarity : 0.004 0.045 24000 Dihedral : 5.162 22.241 18720 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer Outliers : 0.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.06), residues: 16560 helix: 0.93 (0.07), residues: 4620 sheet: 0.44 (0.07), residues: 3780 loop : -0.60 (0.07), residues: 8160 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2140 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 2044 time to evaluate : 12.224 Fit side-chains outliers start: 96 outliers final: 96 residues processed: 2140 average time/residue: 2.3823 time to fit residues: 7061.7002 Evaluate side-chains 2056 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1960 time to evaluate : 12.311 Switching outliers to nearest non-outliers outliers start: 96 outliers final: 96 residues processed: 0 time to fit residues: 16.0899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1503 optimal weight: 1.9990 chunk 990 optimal weight: 4.9990 chunk 1595 optimal weight: 6.9990 chunk 973 optimal weight: 10.0000 chunk 756 optimal weight: 4.9990 chunk 1109 optimal weight: 0.4980 chunk 1673 optimal weight: 2.9990 chunk 1540 optimal weight: 8.9990 chunk 1332 optimal weight: 2.9990 chunk 138 optimal weight: 9.9990 chunk 1029 optimal weight: 3.9990 overall best weight: 2.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 294 ASN A 299 GLN B 225 ASN C 17 GLN C 299 GLN ** D 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 247 GLN E 54 GLN E 299 GLN F 54 GLN F 299 GLN G 54 GLN G 299 GLN H 225 ASN I 17 GLN I 299 GLN L 54 GLN L 299 GLN M 54 GLN M 299 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN ** Q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 GLN R 54 GLN R 299 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 294 ASN S 299 GLN T 225 ASN U 54 GLN U 299 GLN V 54 GLN V 299 GLN W 225 ASN X 17 GLN X 299 GLN Y 247 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 3 54 GLN 3 299 GLN 4 17 GLN 4 299 GLN 6 54 GLN 6 299 GLN 7 54 GLN 7 299 GLN 8 225 ASN ** 9 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 247 GLN a 54 GLN a 299 GLN b 54 GLN b 299 GLN c 54 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN g 54 GLN g 299 GLN h 54 GLN h 299 GLN i 225 ASN k 54 GLN k 299 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN o 299 GLN p 54 GLN p 299 GLN q 225 ASN r 17 GLN r 299 GLN t 54 GLN t 299 GLN u 225 ASN v 17 GLN v 299 GLN x 54 GLN x 299 GLN Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 moved from start: 0.2501 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.039 136260 Z= 0.247 Angle : 0.640 6.397 185700 Z= 0.339 Chirality : 0.048 0.199 21480 Planarity : 0.005 0.045 24000 Dihedral : 5.398 23.440 18720 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer Outliers : 0.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.06), residues: 16560 helix: 0.80 (0.07), residues: 4620 sheet: 0.48 (0.07), residues: 3780 loop : -0.63 (0.07), residues: 8160 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2083 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1976 time to evaluate : 12.198 Fit side-chains outliers start: 107 outliers final: 96 residues processed: 2072 average time/residue: 2.3892 time to fit residues: 6829.5036 Evaluate side-chains 2095 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1999 time to evaluate : 12.195 Switching outliers to nearest non-outliers outliers start: 96 outliers final: 96 residues processed: 0 time to fit residues: 15.9961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 817 optimal weight: 1.9990 chunk 1058 optimal weight: 4.9990 chunk 1419 optimal weight: 2.9990 chunk 408 optimal weight: 6.9990 chunk 1228 optimal weight: 10.0000 chunk 196 optimal weight: 3.9990 chunk 370 optimal weight: 1.9990 chunk 1334 optimal weight: 6.9990 chunk 558 optimal weight: 4.9990 chunk 1370 optimal weight: 9.9990 chunk 169 optimal weight: 7.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 225 ASN C 17 GLN C 299 GLN D 54 GLN E 54 GLN E 299 GLN F 54 GLN F 299 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 225 ASN I 17 GLN I 299 GLN J 54 GLN L 54 GLN L 299 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 225 ASN O 17 GLN O 299 GLN P 17 GLN P 299 GLN Q 54 GLN R 54 GLN R 299 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 54 GLN T 225 ASN U 54 GLN U 299 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 294 ASN V 299 GLN W 225 ASN X 17 GLN X 299 GLN Y 54 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 225 ASN 1 17 GLN 1 299 GLN 3 54 GLN 3 299 GLN 4 17 GLN 4 299 GLN 6 54 GLN 6 299 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN a 54 GLN a 299 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 225 ASN d 17 GLN d 299 GLN e 17 GLN e 299 GLN g 54 GLN g 299 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 225 ASN k 54 GLN k 299 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 225 ASN n 17 GLN n 299 GLN o 54 GLN o 299 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 225 ASN r 17 GLN r 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 294 ASN t 299 GLN u 225 ASN v 17 GLN v 299 GLN x 54 GLN x 299 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.126401 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.116179 restraints weight = 126942.190| |-----------------------------------------------------------------------------| r_work (start): 0.3242 rms_B_bonded: 0.78 r_work: 0.3212 rms_B_bonded: 0.70 restraints_weight: 0.5000 r_work: 0.3194 rms_B_bonded: 0.83 restraints_weight: 0.2500 r_work: 0.3169 rms_B_bonded: 1.10 restraints_weight: 0.1250 r_work: 0.3131 rms_B_bonded: 1.56 restraints_weight: 0.0625 r_work: 0.3075 rms_B_bonded: 2.33 restraints_weight: 0.0312 r_work: 0.2992 rms_B_bonded: 3.65 restraints_weight: 0.0156 r_work (final): 0.2992 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8850 moved from start: 0.2508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.047 136260 Z= 0.300 Angle : 0.701 7.541 185700 Z= 0.372 Chirality : 0.050 0.232 21480 Planarity : 0.005 0.048 24000 Dihedral : 5.586 23.897 18720 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer Outliers : 0.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.06), residues: 16560 helix: 0.61 (0.07), residues: 4620 sheet: 0.45 (0.07), residues: 3780 loop : -0.69 (0.06), residues: 8160 =============================================================================== Job complete usr+sys time: 84814.39 seconds wall clock time: 1432 minutes 58.55 seconds (85978.55 seconds total)