Starting phenix.real_space_refine on Thu Mar 14 20:31:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pys_18031/03_2024/8pys_18031.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 120 5.16 5 C 76680 2.51 5 N 21240 2.21 5 O 24000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 122040 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "B" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "C" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "D" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "E" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "F" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "G" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "H" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "I" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "J" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "K" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "L" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "M" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "N" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "O" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "P" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Q" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "R" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "S" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "T" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "U" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "V" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "W" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "X" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Y" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Z" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "a" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "b" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "c" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "d" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "e" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "f" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "g" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "h" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "i" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "j" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "k" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "l" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "m" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "n" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "o" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "p" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "q" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "r" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "s" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "t" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "u" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "v" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "w" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "x" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "y" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "z" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "0" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "1" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "2" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "3" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "4" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "5" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "6" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "7" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Time building chain proxies: 46.49, per 1000 atoms: 0.38 Number of scatterers: 122040 At special positions: 0 Unit cell: (244.86, 244.86, 244.86, 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 120 16.00 O 24000 8.00 N 21240 7.00 C 76680 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: 30.19 Conformation dependent library (CDL) restraints added in 14.5 seconds 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29760 Finding SS restraints... Secondary structure from input PDB file: 660 helices and 120 sheets defined 41.9% alpha, 26.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.22 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 86 through 94 removed outlier: 4.060A pdb=" N GLU A 93 " --> pdb=" O ILE A 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 121 Processing helix chain 'A' and resid 123 through 127 Processing helix chain 'A' and resid 130 through 135 Processing helix chain 'A' and resid 145 through 147 No H-bonds generated for 'chain 'A' and resid 145 through 147' Processing helix chain 'A' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL A 152 " --> pdb=" O GLU A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 184 Processing helix chain 'A' and resid 190 through 199 Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU B 93 " --> pdb=" O ILE B 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 121 Processing helix chain 'B' and resid 123 through 127 Processing helix chain 'B' and resid 130 through 135 Processing helix chain 'B' and resid 145 through 147 No H-bonds generated for 'chain 'B' and resid 145 through 147' Processing helix chain 'B' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL B 152 " --> pdb=" O GLU B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 184 Processing helix chain 'B' and resid 190 through 199 Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU C 93 " --> pdb=" O ILE C 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 121 Processing helix chain 'C' and resid 123 through 127 Processing helix chain 'C' and resid 130 through 135 Processing helix chain 'C' and resid 145 through 147 No H-bonds generated for 'chain 'C' and resid 145 through 147' Processing helix chain 'C' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL C 152 " --> pdb=" O GLU C 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 184 Processing helix chain 'C' and resid 190 through 199 Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU D 93 " --> pdb=" O ILE D 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 121 Processing helix chain 'D' and resid 123 through 127 Processing helix chain 'D' and resid 130 through 135 Processing helix chain 'D' and resid 145 through 147 No H-bonds generated for 'chain 'D' and resid 145 through 147' Processing helix chain 'D' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL D 152 " --> pdb=" O GLU D 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 184 Processing helix chain 'D' and resid 190 through 199 Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU E 93 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 121 Processing helix chain 'E' and resid 123 through 127 Processing helix chain 'E' and resid 130 through 135 Processing helix chain 'E' and resid 145 through 147 No H-bonds generated for 'chain 'E' and resid 145 through 147' Processing helix chain 'E' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL E 152 " --> pdb=" O GLU E 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 184 Processing helix chain 'E' and resid 190 through 199 Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU F 93 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 121 Processing helix chain 'F' and resid 123 through 127 Processing helix chain 'F' and resid 130 through 135 Processing helix chain 'F' and resid 145 through 147 No H-bonds generated for 'chain 'F' and resid 145 through 147' Processing helix chain 'F' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL F 152 " --> pdb=" O GLU F 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 174 through 184 Processing helix chain 'F' and resid 190 through 199 Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU G 93 " --> pdb=" O ILE G 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 121 Processing helix chain 'G' and resid 123 through 127 Processing helix chain 'G' and resid 130 through 135 Processing helix chain 'G' and resid 145 through 147 No H-bonds generated for 'chain 'G' and resid 145 through 147' Processing helix chain 'G' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL G 152 " --> pdb=" O GLU G 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 184 Processing helix chain 'G' and resid 190 through 199 Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU H 93 " --> pdb=" O ILE H 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 121 Processing helix chain 'H' and resid 123 through 127 Processing helix chain 'H' and resid 130 through 135 Processing helix chain 'H' and resid 145 through 147 No H-bonds generated for 'chain 'H' and resid 145 through 147' Processing helix chain 'H' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL H 152 " --> pdb=" O GLU H 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 184 Processing helix chain 'H' and resid 190 through 199 Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU I 93 " --> pdb=" O ILE I 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 121 Processing helix chain 'I' and resid 123 through 127 Processing helix chain 'I' and resid 130 through 135 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL I 152 " --> pdb=" O GLU I 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 184 Processing helix chain 'I' and resid 190 through 199 Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 86 through 94 removed outlier: 4.060A pdb=" N GLU J 93 " --> pdb=" O ILE J 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 121 Processing helix chain 'J' and resid 123 through 127 Processing helix chain 'J' and resid 130 through 135 Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL J 152 " --> pdb=" O GLU J 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 174 through 184 Processing helix chain 'J' and resid 190 through 199 Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU K 93 " --> pdb=" O ILE K 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 121 Processing helix chain 'K' and resid 123 through 127 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL K 152 " --> pdb=" O GLU K 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 184 Processing helix chain 'K' and resid 190 through 199 Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU L 93 " --> pdb=" O ILE L 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 121 Processing helix chain 'L' and resid 123 through 127 Processing helix chain 'L' and resid 130 through 135 Processing helix chain 'L' and resid 145 through 147 No H-bonds generated for 'chain 'L' and resid 145 through 147' Processing helix chain 'L' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL L 152 " --> pdb=" O GLU L 148 " (cutoff:3.500A) Processing helix chain 'L' and resid 174 through 184 Processing helix chain 'L' and resid 190 through 199 Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU M 93 " --> pdb=" O ILE M 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 121 Processing helix chain 'M' and resid 123 through 127 Processing helix chain 'M' and resid 130 through 135 Processing helix chain 'M' and resid 145 through 147 No H-bonds generated for 'chain 'M' and resid 145 through 147' Processing helix chain 'M' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL M 152 " --> pdb=" O GLU M 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 174 through 184 Processing helix chain 'M' and resid 190 through 199 Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU N 93 " --> pdb=" O ILE N 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 121 Processing helix chain 'N' and resid 123 through 127 Processing helix chain 'N' and resid 130 through 135 Processing helix chain 'N' and resid 145 through 147 No H-bonds generated for 'chain 'N' and resid 145 through 147' Processing helix chain 'N' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL N 152 " --> pdb=" O GLU N 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 174 through 184 Processing helix chain 'N' and resid 190 through 199 Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU O 93 " --> pdb=" O ILE O 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 121 Processing helix chain 'O' and resid 123 through 127 Processing helix chain 'O' and resid 130 through 135 Processing helix chain 'O' and resid 145 through 147 No H-bonds generated for 'chain 'O' and resid 145 through 147' Processing helix chain 'O' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL O 152 " --> pdb=" O GLU O 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 184 Processing helix chain 'O' and resid 190 through 199 Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU P 93 " --> pdb=" O ILE P 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 121 Processing helix chain 'P' and resid 123 through 127 Processing helix chain 'P' and resid 130 through 135 Processing helix chain 'P' and resid 145 through 147 No H-bonds generated for 'chain 'P' and resid 145 through 147' Processing helix chain 'P' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL P 152 " --> pdb=" O GLU P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 184 Processing helix chain 'P' and resid 190 through 199 Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU Q 93 " --> pdb=" O ILE Q 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 121 Processing helix chain 'Q' and resid 123 through 127 Processing helix chain 'Q' and resid 130 through 135 Processing helix chain 'Q' and resid 145 through 147 No H-bonds generated for 'chain 'Q' and resid 145 through 147' Processing helix chain 'Q' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL Q 152 " --> pdb=" O GLU Q 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 184 Processing helix chain 'Q' and resid 190 through 199 Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU R 93 " --> pdb=" O ILE R 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 121 Processing helix chain 'R' and resid 123 through 127 Processing helix chain 'R' and resid 130 through 135 Processing helix chain 'R' and resid 145 through 147 No H-bonds generated for 'chain 'R' and resid 145 through 147' Processing helix chain 'R' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL R 152 " --> pdb=" O GLU R 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 184 Processing helix chain 'R' and resid 190 through 199 Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU S 93 " --> pdb=" O ILE S 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 121 Processing helix chain 'S' and resid 123 through 127 Processing helix chain 'S' and resid 130 through 135 Processing helix chain 'S' and resid 145 through 147 No H-bonds generated for 'chain 'S' and resid 145 through 147' Processing helix chain 'S' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL S 152 " --> pdb=" O GLU S 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 184 Processing helix chain 'S' and resid 190 through 199 Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU T 93 " --> pdb=" O ILE T 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 121 Processing helix chain 'T' and resid 123 through 127 Processing helix chain 'T' and resid 130 through 135 Processing helix chain 'T' and resid 145 through 147 No H-bonds generated for 'chain 'T' and resid 145 through 147' Processing helix chain 'T' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL T 152 " --> pdb=" O GLU T 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 184 Processing helix chain 'T' and resid 190 through 199 Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU U 93 " --> pdb=" O ILE U 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 121 Processing helix chain 'U' and resid 123 through 127 Processing helix chain 'U' and resid 130 through 135 Processing helix chain 'U' and resid 145 through 147 No H-bonds generated for 'chain 'U' and resid 145 through 147' Processing helix chain 'U' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL U 152 " --> pdb=" O GLU U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 184 Processing helix chain 'U' and resid 190 through 199 Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU V 93 " --> pdb=" O ILE V 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 121 Processing helix chain 'V' and resid 123 through 127 Processing helix chain 'V' and resid 130 through 135 Processing helix chain 'V' and resid 145 through 147 No H-bonds generated for 'chain 'V' and resid 145 through 147' Processing helix chain 'V' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL V 152 " --> pdb=" O GLU V 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 174 through 184 Processing helix chain 'V' and resid 190 through 199 Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU W 93 " --> pdb=" O ILE W 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 121 Processing helix chain 'W' and resid 123 through 127 Processing helix chain 'W' and resid 130 through 135 Processing helix chain 'W' and resid 145 through 147 No H-bonds generated for 'chain 'W' and resid 145 through 147' Processing helix chain 'W' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL W 152 " --> pdb=" O GLU W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 184 Processing helix chain 'W' and resid 190 through 199 Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU X 93 " --> pdb=" O ILE X 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 121 Processing helix chain 'X' and resid 123 through 127 Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'X' and resid 145 through 147 No H-bonds generated for 'chain 'X' and resid 145 through 147' Processing helix chain 'X' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL X 152 " --> pdb=" O GLU X 148 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 184 Processing helix chain 'X' and resid 190 through 199 Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU Y 93 " --> pdb=" O ILE Y 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 121 Processing helix chain 'Y' and resid 123 through 127 Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Y' and resid 145 through 147 No H-bonds generated for 'chain 'Y' and resid 145 through 147' Processing helix chain 'Y' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL Y 152 " --> pdb=" O GLU Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 184 Processing helix chain 'Y' and resid 190 through 199 Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU Z 93 " --> pdb=" O ILE Z 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 121 Processing helix chain 'Z' and resid 123 through 127 Processing helix chain 'Z' and resid 130 through 135 Processing helix chain 'Z' and resid 145 through 147 No H-bonds generated for 'chain 'Z' and resid 145 through 147' Processing helix chain 'Z' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL Z 152 " --> pdb=" O GLU Z 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 184 Processing helix chain 'Z' and resid 190 through 199 Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 Processing helix chain 'a' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU a 93 " --> pdb=" O ILE a 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 121 Processing helix chain 'a' and resid 123 through 127 Processing helix chain 'a' and resid 130 through 135 Processing helix chain 'a' and resid 145 through 147 No H-bonds generated for 'chain 'a' and resid 145 through 147' Processing helix chain 'a' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL a 152 " --> pdb=" O GLU a 148 " (cutoff:3.500A) Processing helix chain 'a' and resid 174 through 184 Processing helix chain 'a' and resid 190 through 199 Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 Processing helix chain 'b' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU b 93 " --> pdb=" O ILE b 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 121 Processing helix chain 'b' and resid 123 through 127 Processing helix chain 'b' and resid 130 through 135 Processing helix chain 'b' and resid 145 through 147 No H-bonds generated for 'chain 'b' and resid 145 through 147' Processing helix chain 'b' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL b 152 " --> pdb=" O GLU b 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 174 through 184 Processing helix chain 'b' and resid 190 through 199 Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 Processing helix chain 'c' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU c 93 " --> pdb=" O ILE c 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 121 Processing helix chain 'c' and resid 123 through 127 Processing helix chain 'c' and resid 130 through 135 Processing helix chain 'c' and resid 145 through 147 No H-bonds generated for 'chain 'c' and resid 145 through 147' Processing helix chain 'c' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL c 152 " --> pdb=" O GLU c 148 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 184 Processing helix chain 'c' and resid 190 through 199 Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU d 93 " --> pdb=" O ILE d 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 121 Processing helix chain 'd' and resid 123 through 127 Processing helix chain 'd' and resid 130 through 135 Processing helix chain 'd' and resid 145 through 147 No H-bonds generated for 'chain 'd' and resid 145 through 147' Processing helix chain 'd' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL d 152 " --> pdb=" O GLU d 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 174 through 184 Processing helix chain 'd' and resid 190 through 199 Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 Processing helix chain 'e' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU e 93 " --> pdb=" O ILE e 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 121 Processing helix chain 'e' and resid 123 through 127 Processing helix chain 'e' and resid 130 through 135 Processing helix chain 'e' and resid 145 through 147 No H-bonds generated for 'chain 'e' and resid 145 through 147' Processing helix chain 'e' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL e 152 " --> pdb=" O GLU e 148 " (cutoff:3.500A) Processing helix chain 'e' and resid 174 through 184 Processing helix chain 'e' and resid 190 through 199 Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 Processing helix chain 'f' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU f 93 " --> pdb=" O ILE f 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 121 Processing helix chain 'f' and resid 123 through 127 Processing helix chain 'f' and resid 130 through 135 Processing helix chain 'f' and resid 145 through 147 No H-bonds generated for 'chain 'f' and resid 145 through 147' Processing helix chain 'f' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL f 152 " --> pdb=" O GLU f 148 " (cutoff:3.500A) Processing helix chain 'f' and resid 174 through 184 Processing helix chain 'f' and resid 190 through 199 Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 Processing helix chain 'g' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU g 93 " --> pdb=" O ILE g 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 121 Processing helix chain 'g' and resid 123 through 127 Processing helix chain 'g' and resid 130 through 135 Processing helix chain 'g' and resid 145 through 147 No H-bonds generated for 'chain 'g' and resid 145 through 147' Processing helix chain 'g' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL g 152 " --> pdb=" O GLU g 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 174 through 184 Processing helix chain 'g' and resid 190 through 199 Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 Processing helix chain 'h' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU h 93 " --> pdb=" O ILE h 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 121 Processing helix chain 'h' and resid 123 through 127 Processing helix chain 'h' and resid 130 through 135 Processing helix chain 'h' and resid 145 through 147 No H-bonds generated for 'chain 'h' and resid 145 through 147' Processing helix chain 'h' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL h 152 " --> pdb=" O GLU h 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 174 through 184 Processing helix chain 'h' and resid 190 through 199 Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 Processing helix chain 'i' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU i 93 " --> pdb=" O ILE i 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 121 Processing helix chain 'i' and resid 123 through 127 Processing helix chain 'i' and resid 130 through 135 Processing helix chain 'i' and resid 145 through 147 No H-bonds generated for 'chain 'i' and resid 145 through 147' Processing helix chain 'i' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL i 152 " --> pdb=" O GLU i 148 " (cutoff:3.500A) Processing helix chain 'i' and resid 174 through 184 Processing helix chain 'i' and resid 190 through 199 Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 Processing helix chain 'j' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU j 93 " --> pdb=" O ILE j 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 121 Processing helix chain 'j' and resid 123 through 127 Processing helix chain 'j' and resid 130 through 135 Processing helix chain 'j' and resid 145 through 147 No H-bonds generated for 'chain 'j' and resid 145 through 147' Processing helix chain 'j' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL j 152 " --> pdb=" O GLU j 148 " (cutoff:3.500A) Processing helix chain 'j' and resid 174 through 184 Processing helix chain 'j' and resid 190 through 199 Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 Processing helix chain 'k' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU k 93 " --> pdb=" O ILE k 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 121 Processing helix chain 'k' and resid 123 through 127 Processing helix chain 'k' and resid 130 through 135 Processing helix chain 'k' and resid 145 through 147 No H-bonds generated for 'chain 'k' and resid 145 through 147' Processing helix chain 'k' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL k 152 " --> pdb=" O GLU k 148 " (cutoff:3.500A) Processing helix chain 'k' and resid 174 through 184 Processing helix chain 'k' and resid 190 through 199 Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 Processing helix chain 'l' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU l 93 " --> pdb=" O ILE l 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 121 Processing helix chain 'l' and resid 123 through 127 Processing helix chain 'l' and resid 130 through 135 Processing helix chain 'l' and resid 145 through 147 No H-bonds generated for 'chain 'l' and resid 145 through 147' Processing helix chain 'l' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL l 152 " --> pdb=" O GLU l 148 " (cutoff:3.500A) Processing helix chain 'l' and resid 174 through 184 Processing helix chain 'l' and resid 190 through 199 Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 Processing helix chain 'm' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU m 93 " --> pdb=" O ILE m 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 121 Processing helix chain 'm' and resid 123 through 127 Processing helix chain 'm' and resid 130 through 135 Processing helix chain 'm' and resid 145 through 147 No H-bonds generated for 'chain 'm' and resid 145 through 147' Processing helix chain 'm' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL m 152 " --> pdb=" O GLU m 148 " (cutoff:3.500A) Processing helix chain 'm' and resid 174 through 184 Processing helix chain 'm' and resid 190 through 199 Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 Processing helix chain 'n' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU n 93 " --> pdb=" O ILE n 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 121 Processing helix chain 'n' and resid 123 through 127 Processing helix chain 'n' and resid 130 through 135 Processing helix chain 'n' and resid 145 through 147 No H-bonds generated for 'chain 'n' and resid 145 through 147' Processing helix chain 'n' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL n 152 " --> pdb=" O GLU n 148 " (cutoff:3.500A) Processing helix chain 'n' and resid 174 through 184 Processing helix chain 'n' and resid 190 through 199 Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 Processing helix chain 'o' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU o 93 " --> pdb=" O ILE o 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 121 Processing helix chain 'o' and resid 123 through 127 Processing helix chain 'o' and resid 130 through 135 Processing helix chain 'o' and resid 145 through 147 No H-bonds generated for 'chain 'o' and resid 145 through 147' Processing helix chain 'o' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL o 152 " --> pdb=" O GLU o 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 174 through 184 Processing helix chain 'o' and resid 190 through 199 Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 Processing helix chain 'p' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU p 93 " --> pdb=" O ILE p 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 121 Processing helix chain 'p' and resid 123 through 127 Processing helix chain 'p' and resid 130 through 135 Processing helix chain 'p' and resid 145 through 147 No H-bonds generated for 'chain 'p' and resid 145 through 147' Processing helix chain 'p' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL p 152 " --> pdb=" O GLU p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 174 through 184 Processing helix chain 'p' and resid 190 through 199 Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 Processing helix chain 'q' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU q 93 " --> pdb=" O ILE q 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 121 Processing helix chain 'q' and resid 123 through 127 Processing helix chain 'q' and resid 130 through 135 Processing helix chain 'q' and resid 145 through 147 No H-bonds generated for 'chain 'q' and resid 145 through 147' Processing helix chain 'q' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL q 152 " --> pdb=" O GLU q 148 " (cutoff:3.500A) Processing helix chain 'q' and resid 174 through 184 Processing helix chain 'q' and resid 190 through 199 Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 Processing helix chain 'r' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU r 93 " --> pdb=" O ILE r 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 121 Processing helix chain 'r' and resid 123 through 127 Processing helix chain 'r' and resid 130 through 135 Processing helix chain 'r' and resid 145 through 147 No H-bonds generated for 'chain 'r' and resid 145 through 147' Processing helix chain 'r' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL r 152 " --> pdb=" O GLU r 148 " (cutoff:3.500A) Processing helix chain 'r' and resid 174 through 184 Processing helix chain 'r' and resid 190 through 199 Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 Processing helix chain 's' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU s 93 " --> pdb=" O ILE s 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 121 Processing helix chain 's' and resid 123 through 127 Processing helix chain 's' and resid 130 through 135 Processing helix chain 's' and resid 145 through 147 No H-bonds generated for 'chain 's' and resid 145 through 147' Processing helix chain 's' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL s 152 " --> pdb=" O GLU s 148 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 184 Processing helix chain 's' and resid 190 through 199 Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 Processing helix chain 't' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU t 93 " --> pdb=" O ILE t 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 121 Processing helix chain 't' and resid 123 through 127 Processing helix chain 't' and resid 130 through 135 Processing helix chain 't' and resid 145 through 147 No H-bonds generated for 'chain 't' and resid 145 through 147' Processing helix chain 't' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL t 152 " --> pdb=" O GLU t 148 " (cutoff:3.500A) Processing helix chain 't' and resid 174 through 184 Processing helix chain 't' and resid 190 through 199 Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 Processing helix chain 'u' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU u 93 " --> pdb=" O ILE u 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 121 Processing helix chain 'u' and resid 123 through 127 Processing helix chain 'u' and resid 130 through 135 Processing helix chain 'u' and resid 145 through 147 No H-bonds generated for 'chain 'u' and resid 145 through 147' Processing helix chain 'u' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL u 152 " --> pdb=" O GLU u 148 " (cutoff:3.500A) Processing helix chain 'u' and resid 174 through 184 Processing helix chain 'u' and resid 190 through 199 Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 Processing helix chain 'v' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU v 93 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 121 Processing helix chain 'v' and resid 123 through 127 Processing helix chain 'v' and resid 130 through 135 Processing helix chain 'v' and resid 145 through 147 No H-bonds generated for 'chain 'v' and resid 145 through 147' Processing helix chain 'v' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL v 152 " --> pdb=" O GLU v 148 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 184 Processing helix chain 'v' and resid 190 through 199 Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 Processing helix chain 'w' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU w 93 " --> pdb=" O ILE w 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 121 Processing helix chain 'w' and resid 123 through 127 Processing helix chain 'w' and resid 130 through 135 Processing helix chain 'w' and resid 145 through 147 No H-bonds generated for 'chain 'w' and resid 145 through 147' Processing helix chain 'w' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL w 152 " --> pdb=" O GLU w 148 " (cutoff:3.500A) Processing helix chain 'w' and resid 174 through 184 Processing helix chain 'w' and resid 190 through 199 Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 Processing helix chain 'x' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU x 93 " --> pdb=" O ILE x 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 121 Processing helix chain 'x' and resid 123 through 127 Processing helix chain 'x' and resid 130 through 135 Processing helix chain 'x' and resid 145 through 147 No H-bonds generated for 'chain 'x' and resid 145 through 147' Processing helix chain 'x' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL x 152 " --> pdb=" O GLU x 148 " (cutoff:3.500A) Processing helix chain 'x' and resid 174 through 184 Processing helix chain 'x' and resid 190 through 199 Processing helix chain 'y' and resid 5 through 9 Processing helix chain 'y' and resid 12 through 31 Processing helix chain 'y' and resid 32 through 36 Processing helix chain 'y' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU y 93 " --> pdb=" O ILE y 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG y 94 " --> pdb=" O ASP y 90 " (cutoff:3.500A) Processing helix chain 'y' and resid 101 through 121 Processing helix chain 'y' and resid 123 through 127 Processing helix chain 'y' and resid 130 through 135 Processing helix chain 'y' and resid 145 through 147 No H-bonds generated for 'chain 'y' and resid 145 through 147' Processing helix chain 'y' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL y 152 " --> pdb=" O GLU y 148 " (cutoff:3.500A) Processing helix chain 'y' and resid 174 through 184 Processing helix chain 'y' and resid 190 through 199 Processing helix chain 'z' and resid 5 through 9 Processing helix chain 'z' and resid 12 through 31 Processing helix chain 'z' and resid 32 through 36 Processing helix chain 'z' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU z 93 " --> pdb=" O ILE z 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG z 94 " --> pdb=" O ASP z 90 " (cutoff:3.500A) Processing helix chain 'z' and resid 101 through 121 Processing helix chain 'z' and resid 123 through 127 Processing helix chain 'z' and resid 130 through 135 Processing helix chain 'z' and resid 145 through 147 No H-bonds generated for 'chain 'z' and resid 145 through 147' Processing helix chain 'z' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL z 152 " --> pdb=" O GLU z 148 " (cutoff:3.500A) Processing helix chain 'z' and resid 174 through 184 Processing helix chain 'z' and resid 190 through 199 Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 Processing helix chain '0' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU 0 93 " --> pdb=" O ILE 0 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 121 Processing helix chain '0' and resid 123 through 127 Processing helix chain '0' and resid 130 through 135 Processing helix chain '0' and resid 145 through 147 No H-bonds generated for 'chain '0' and resid 145 through 147' Processing helix chain '0' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL 0 152 " --> pdb=" O GLU 0 148 " (cutoff:3.500A) Processing helix chain '0' and resid 174 through 184 Processing helix chain '0' and resid 190 through 199 Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 Processing helix chain '1' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU 1 93 " --> pdb=" O ILE 1 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 121 Processing helix chain '1' and resid 123 through 127 Processing helix chain '1' and resid 130 through 135 Processing helix chain '1' and resid 145 through 147 No H-bonds generated for 'chain '1' and resid 145 through 147' Processing helix chain '1' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL 1 152 " --> pdb=" O GLU 1 148 " (cutoff:3.500A) Processing helix chain '1' and resid 174 through 184 Processing helix chain '1' and resid 190 through 199 Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 Processing helix chain '2' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU 2 93 " --> pdb=" O ILE 2 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 121 Processing helix chain '2' and resid 123 through 127 Processing helix chain '2' and resid 130 through 135 Processing helix chain '2' and resid 145 through 147 No H-bonds generated for 'chain '2' and resid 145 through 147' Processing helix chain '2' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL 2 152 " --> pdb=" O GLU 2 148 " (cutoff:3.500A) Processing helix chain '2' and resid 174 through 184 Processing helix chain '2' and resid 190 through 199 Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 Processing helix chain '3' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU 3 93 " --> pdb=" O ILE 3 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 121 Processing helix chain '3' and resid 123 through 127 Processing helix chain '3' and resid 130 through 135 Processing helix chain '3' and resid 145 through 147 No H-bonds generated for 'chain '3' and resid 145 through 147' Processing helix chain '3' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL 3 152 " --> pdb=" O GLU 3 148 " (cutoff:3.500A) Processing helix chain '3' and resid 174 through 184 Processing helix chain '3' and resid 190 through 199 Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 Processing helix chain '4' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU 4 93 " --> pdb=" O ILE 4 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 121 Processing helix chain '4' and resid 123 through 127 Processing helix chain '4' and resid 130 through 135 Processing helix chain '4' and resid 145 through 147 No H-bonds generated for 'chain '4' and resid 145 through 147' Processing helix chain '4' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL 4 152 " --> pdb=" O GLU 4 148 " (cutoff:3.500A) Processing helix chain '4' and resid 174 through 184 Processing helix chain '4' and resid 190 through 199 Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 Processing helix chain '5' and resid 86 through 94 removed outlier: 4.058A pdb=" N GLU 5 93 " --> pdb=" O ILE 5 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 121 Processing helix chain '5' and resid 123 through 127 Processing helix chain '5' and resid 130 through 135 Processing helix chain '5' and resid 145 through 147 No H-bonds generated for 'chain '5' and resid 145 through 147' Processing helix chain '5' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL 5 152 " --> pdb=" O GLU 5 148 " (cutoff:3.500A) Processing helix chain '5' and resid 174 through 184 Processing helix chain '5' and resid 190 through 199 Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 Processing helix chain '6' and resid 86 through 94 removed outlier: 4.060A pdb=" N GLU 6 93 " --> pdb=" O ILE 6 89 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 121 Processing helix chain '6' and resid 123 through 127 Processing helix chain '6' and resid 130 through 135 Processing helix chain '6' and resid 145 through 147 No H-bonds generated for 'chain '6' and resid 145 through 147' Processing helix chain '6' and resid 148 through 163 removed outlier: 3.504A pdb=" N VAL 6 152 " --> pdb=" O GLU 6 148 " (cutoff:3.500A) Processing helix chain '6' and resid 174 through 184 Processing helix chain '6' and resid 190 through 199 Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 Processing helix chain '7' and resid 86 through 94 removed outlier: 4.059A pdb=" N GLU 7 93 " --> pdb=" O ILE 7 89 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 121 Processing helix chain '7' and resid 123 through 127 Processing helix chain '7' and resid 130 through 135 Processing helix chain '7' and resid 145 through 147 No H-bonds generated for 'chain '7' and resid 145 through 147' Processing helix chain '7' and resid 148 through 163 removed outlier: 3.503A pdb=" N VAL 7 152 " --> pdb=" O GLU 7 148 " (cutoff:3.500A) Processing helix chain '7' and resid 174 through 184 Processing helix chain '7' and resid 190 through 199 Processing sheet with id=AA1, first strand: chain 'A' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP A 38 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU A 226 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU A 226 " --> pdb=" O LEU A 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU A 253 " --> pdb=" O LEU A 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR A 228 " --> pdb=" O THR A 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR A 251 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL A 230 " --> pdb=" O THR A 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR A 249 " --> pdb=" O VAL A 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE A 232 " --> pdb=" O GLN A 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN A 247 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR A 234 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR A 245 " --> pdb=" O TYR A 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 0 67 " --> pdb=" O ILE 0 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE 0 56 " --> pdb=" O ALA 0 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 0 69 " --> pdb=" O ARG 0 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG 0 54 " --> pdb=" O LEU 0 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA 0 71 " --> pdb=" O THR 0 52 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA A 71 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG A 54 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU A 69 " --> pdb=" O ARG A 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE A 56 " --> pdb=" O ALA A 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA A 67 " --> pdb=" O ILE A 56 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR 0 245 " --> pdb=" O TYR 0 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR 0 234 " --> pdb=" O TYR 0 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 0 247 " --> pdb=" O ILE 0 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 0 232 " --> pdb=" O GLN 0 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR 0 249 " --> pdb=" O VAL 0 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL 0 230 " --> pdb=" O THR 0 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 0 251 " --> pdb=" O THR 0 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 0 228 " --> pdb=" O THR 0 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU 0 253 " --> pdb=" O LEU 0 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU 0 226 " --> pdb=" O LEU 0 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP 0 38 " --> pdb=" O LEU 0 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU 0 226 " --> pdb=" O ASP 0 38 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU A 140 " --> pdb=" O SER A 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE A 204 " --> pdb=" O TYR A 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL A 171 " --> pdb=" O ILE A 204 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP B 38 " --> pdb=" O LEU B 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU B 226 " --> pdb=" O ASP B 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU B 226 " --> pdb=" O LEU B 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU B 253 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR B 228 " --> pdb=" O THR B 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR B 251 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL B 230 " --> pdb=" O THR B 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR B 249 " --> pdb=" O VAL B 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE B 232 " --> pdb=" O GLN B 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN B 247 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR B 234 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR B 245 " --> pdb=" O TYR B 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA T 67 " --> pdb=" O ILE T 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE T 56 " --> pdb=" O ALA T 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU T 69 " --> pdb=" O ARG T 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG T 54 " --> pdb=" O LEU T 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA T 71 " --> pdb=" O THR T 52 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA B 71 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG B 54 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU B 69 " --> pdb=" O ARG B 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE B 56 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA B 67 " --> pdb=" O ILE B 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR T 245 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR T 234 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN T 247 " --> pdb=" O ILE T 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE T 232 " --> pdb=" O GLN T 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR T 249 " --> pdb=" O VAL T 230 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N VAL T 230 " --> pdb=" O THR T 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR T 251 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR T 228 " --> pdb=" O THR T 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU T 253 " --> pdb=" O LEU T 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU T 226 " --> pdb=" O LEU T 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP T 38 " --> pdb=" O LEU T 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU T 226 " --> pdb=" O ASP T 38 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU B 140 " --> pdb=" O SER B 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE B 204 " --> pdb=" O TYR B 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL B 171 " --> pdb=" O ILE B 204 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP C 38 " --> pdb=" O LEU C 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU C 226 " --> pdb=" O ASP C 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU C 226 " --> pdb=" O LEU C 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU C 253 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR C 228 " --> pdb=" O THR C 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR C 251 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL C 230 " --> pdb=" O THR C 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR C 249 " --> pdb=" O VAL C 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE C 232 " --> pdb=" O GLN C 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN C 247 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR C 234 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR C 245 " --> pdb=" O TYR C 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA G 67 " --> pdb=" O ILE G 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE G 56 " --> pdb=" O ALA G 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU G 69 " --> pdb=" O ARG G 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG G 54 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ALA G 71 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA C 71 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG C 54 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU C 69 " --> pdb=" O ARG C 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE C 56 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA C 67 " --> pdb=" O ILE C 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR G 245 " --> pdb=" O TYR G 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR G 234 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN G 247 " --> pdb=" O ILE G 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE G 232 " --> pdb=" O GLN G 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR G 249 " --> pdb=" O VAL G 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL G 230 " --> pdb=" O THR G 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR G 251 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR G 228 " --> pdb=" O THR G 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU G 253 " --> pdb=" O LEU G 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU G 226 " --> pdb=" O LEU G 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP G 38 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU G 226 " --> pdb=" O ASP G 38 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU C 140 " --> pdb=" O SER C 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE C 204 " --> pdb=" O TYR C 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL C 171 " --> pdb=" O ILE C 204 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP D 38 " --> pdb=" O LEU D 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU D 226 " --> pdb=" O ASP D 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU D 226 " --> pdb=" O LEU D 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU D 253 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR D 228 " --> pdb=" O THR D 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR D 251 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL D 230 " --> pdb=" O THR D 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR D 249 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE D 232 " --> pdb=" O GLN D 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN D 247 " --> pdb=" O ILE D 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR D 234 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR D 245 " --> pdb=" O TYR D 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA M 67 " --> pdb=" O ILE M 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE M 56 " --> pdb=" O ALA M 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU M 69 " --> pdb=" O ARG M 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG M 54 " --> pdb=" O LEU M 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA M 71 " --> pdb=" O THR M 52 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA D 71 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG D 54 " --> pdb=" O LEU D 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU D 69 " --> pdb=" O ARG D 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE D 56 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA D 67 " --> pdb=" O ILE D 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR M 245 " --> pdb=" O TYR M 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR M 234 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN M 247 " --> pdb=" O ILE M 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE M 232 " --> pdb=" O GLN M 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR M 249 " --> pdb=" O VAL M 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL M 230 " --> pdb=" O THR M 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR M 251 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR M 228 " --> pdb=" O THR M 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU M 253 " --> pdb=" O LEU M 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU M 226 " --> pdb=" O LEU M 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP M 38 " --> pdb=" O LEU M 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU M 226 " --> pdb=" O ASP M 38 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU D 140 " --> pdb=" O SER D 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE D 204 " --> pdb=" O TYR D 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL D 171 " --> pdb=" O ILE D 204 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP E 38 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU E 226 " --> pdb=" O ASP E 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU E 226 " --> pdb=" O LEU E 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU E 253 " --> pdb=" O LEU E 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR E 228 " --> pdb=" O THR E 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR E 251 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL E 230 " --> pdb=" O THR E 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR E 249 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE E 232 " --> pdb=" O GLN E 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN E 247 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR E 234 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N TYR E 245 " --> pdb=" O TYR E 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA U 67 " --> pdb=" O ILE U 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE U 56 " --> pdb=" O ALA U 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU U 69 " --> pdb=" O ARG U 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG U 54 " --> pdb=" O LEU U 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA U 71 " --> pdb=" O THR U 52 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA E 71 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG E 54 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU E 69 " --> pdb=" O ARG E 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE E 56 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA E 67 " --> pdb=" O ILE E 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR U 245 " --> pdb=" O TYR U 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR U 234 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN U 247 " --> pdb=" O ILE U 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE U 232 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR U 249 " --> pdb=" O VAL U 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL U 230 " --> pdb=" O THR U 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR U 251 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR U 228 " --> pdb=" O THR U 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU U 253 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU U 226 " --> pdb=" O LEU U 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP U 38 " --> pdb=" O LEU U 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU U 226 " --> pdb=" O ASP U 38 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU E 140 " --> pdb=" O SER E 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE E 204 " --> pdb=" O TYR E 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL E 171 " --> pdb=" O ILE E 204 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP F 38 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU F 226 " --> pdb=" O ASP F 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU F 226 " --> pdb=" O LEU F 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU F 253 " --> pdb=" O LEU F 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR F 228 " --> pdb=" O THR F 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR F 251 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL F 230 " --> pdb=" O THR F 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR F 249 " --> pdb=" O VAL F 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE F 232 " --> pdb=" O GLN F 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN F 247 " --> pdb=" O ILE F 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR F 234 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR F 245 " --> pdb=" O TYR F 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA S 67 " --> pdb=" O ILE S 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE S 56 " --> pdb=" O ALA S 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU S 69 " --> pdb=" O ARG S 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG S 54 " --> pdb=" O LEU S 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA S 71 " --> pdb=" O THR S 52 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA F 71 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG F 54 " --> pdb=" O LEU F 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU F 69 " --> pdb=" O ARG F 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE F 56 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA F 67 " --> pdb=" O ILE F 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR S 245 " --> pdb=" O TYR S 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR S 234 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN S 247 " --> pdb=" O ILE S 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE S 232 " --> pdb=" O GLN S 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR S 249 " --> pdb=" O VAL S 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL S 230 " --> pdb=" O THR S 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR S 251 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR S 228 " --> pdb=" O THR S 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU S 253 " --> pdb=" O LEU S 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU S 226 " --> pdb=" O LEU S 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP S 38 " --> pdb=" O LEU S 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU S 226 " --> pdb=" O ASP S 38 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU F 140 " --> pdb=" O SER F 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE F 204 " --> pdb=" O TYR F 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL F 171 " --> pdb=" O ILE F 204 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU G 140 " --> pdb=" O SER G 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE G 204 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL G 171 " --> pdb=" O ILE G 204 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP H 38 " --> pdb=" O LEU H 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU H 226 " --> pdb=" O ASP H 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU H 226 " --> pdb=" O LEU H 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU H 253 " --> pdb=" O LEU H 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR H 228 " --> pdb=" O THR H 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR H 251 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL H 230 " --> pdb=" O THR H 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR H 249 " --> pdb=" O VAL H 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE H 232 " --> pdb=" O GLN H 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN H 247 " --> pdb=" O ILE H 232 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR H 234 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR H 245 " --> pdb=" O TYR H 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA l 67 " --> pdb=" O ILE l 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE l 56 " --> pdb=" O ALA l 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU l 69 " --> pdb=" O ARG l 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG l 54 " --> pdb=" O LEU l 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA l 71 " --> pdb=" O THR l 52 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'H' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA H 71 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG H 54 " --> pdb=" O LEU H 69 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N LEU H 69 " --> pdb=" O ARG H 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE H 56 " --> pdb=" O ALA H 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA H 67 " --> pdb=" O ILE H 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR l 245 " --> pdb=" O TYR l 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR l 234 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN l 247 " --> pdb=" O ILE l 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE l 232 " --> pdb=" O GLN l 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR l 249 " --> pdb=" O VAL l 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL l 230 " --> pdb=" O THR l 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR l 251 " --> pdb=" O THR l 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR l 228 " --> pdb=" O THR l 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU l 253 " --> pdb=" O LEU l 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU l 226 " --> pdb=" O LEU l 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP l 38 " --> pdb=" O LEU l 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU l 226 " --> pdb=" O ASP l 38 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU H 140 " --> pdb=" O SER H 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE H 204 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL H 171 " --> pdb=" O ILE H 204 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP I 38 " --> pdb=" O LEU I 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU I 226 " --> pdb=" O ASP I 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU I 226 " --> pdb=" O LEU I 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU I 253 " --> pdb=" O LEU I 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR I 228 " --> pdb=" O THR I 251 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR I 251 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL I 230 " --> pdb=" O THR I 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR I 249 " --> pdb=" O VAL I 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE I 232 " --> pdb=" O GLN I 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN I 247 " --> pdb=" O ILE I 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR I 234 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR I 245 " --> pdb=" O TYR I 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA N 67 " --> pdb=" O ILE N 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE N 56 " --> pdb=" O ALA N 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU N 69 " --> pdb=" O ARG N 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG N 54 " --> pdb=" O LEU N 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA N 71 " --> pdb=" O THR N 52 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA I 71 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG I 54 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU I 69 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE I 56 " --> pdb=" O ALA I 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA I 67 " --> pdb=" O ILE I 56 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR N 245 " --> pdb=" O TYR N 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR N 234 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN N 247 " --> pdb=" O ILE N 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE N 232 " --> pdb=" O GLN N 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR N 249 " --> pdb=" O VAL N 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL N 230 " --> pdb=" O THR N 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR N 251 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR N 228 " --> pdb=" O THR N 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU N 253 " --> pdb=" O LEU N 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU N 226 " --> pdb=" O LEU N 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP N 38 " --> pdb=" O LEU N 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU N 226 " --> pdb=" O ASP N 38 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU I 140 " --> pdb=" O SER I 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE I 204 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL I 171 " --> pdb=" O ILE I 204 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP J 38 " --> pdb=" O LEU J 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU J 226 " --> pdb=" O ASP J 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU J 226 " --> pdb=" O LEU J 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU J 253 " --> pdb=" O LEU J 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR J 228 " --> pdb=" O THR J 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR J 251 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL J 230 " --> pdb=" O THR J 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR J 249 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE J 232 " --> pdb=" O GLN J 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN J 247 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR J 234 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N TYR J 245 " --> pdb=" O TYR J 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA m 67 " --> pdb=" O ILE m 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE m 56 " --> pdb=" O ALA m 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU m 69 " --> pdb=" O ARG m 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG m 54 " --> pdb=" O LEU m 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA m 71 " --> pdb=" O THR m 52 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA J 71 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG J 54 " --> pdb=" O LEU J 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU J 69 " --> pdb=" O ARG J 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE J 56 " --> pdb=" O ALA J 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA J 67 " --> pdb=" O ILE J 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR m 245 " --> pdb=" O TYR m 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR m 234 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN m 247 " --> pdb=" O ILE m 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE m 232 " --> pdb=" O GLN m 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR m 249 " --> pdb=" O VAL m 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL m 230 " --> pdb=" O THR m 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR m 251 " --> pdb=" O THR m 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR m 228 " --> pdb=" O THR m 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU m 253 " --> pdb=" O LEU m 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU m 226 " --> pdb=" O LEU m 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP m 38 " --> pdb=" O LEU m 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU m 226 " --> pdb=" O ASP m 38 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 140 through 141 removed outlier: 6.762A pdb=" N LEU J 140 " --> pdb=" O SER J 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE J 204 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL J 171 " --> pdb=" O ILE J 204 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'K' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP K 38 " --> pdb=" O LEU K 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU K 226 " --> pdb=" O ASP K 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU K 226 " --> pdb=" O LEU K 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU K 253 " --> pdb=" O LEU K 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR K 228 " --> pdb=" O THR K 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR K 251 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL K 230 " --> pdb=" O THR K 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR K 249 " --> pdb=" O VAL K 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE K 232 " --> pdb=" O GLN K 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN K 247 " --> pdb=" O ILE K 232 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR K 234 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR K 245 " --> pdb=" O TYR K 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA f 67 " --> pdb=" O ILE f 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE f 56 " --> pdb=" O ALA f 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU f 69 " --> pdb=" O ARG f 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG f 54 " --> pdb=" O LEU f 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA f 71 " --> pdb=" O THR f 52 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA K 71 " --> pdb=" O THR K 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG K 54 " --> pdb=" O LEU K 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU K 69 " --> pdb=" O ARG K 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE K 56 " --> pdb=" O ALA K 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA K 67 " --> pdb=" O ILE K 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR f 245 " --> pdb=" O TYR f 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR f 234 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN f 247 " --> pdb=" O ILE f 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE f 232 " --> pdb=" O GLN f 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR f 249 " --> pdb=" O VAL f 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL f 230 " --> pdb=" O THR f 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR f 251 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR f 228 " --> pdb=" O THR f 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU f 253 " --> pdb=" O LEU f 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU f 226 " --> pdb=" O LEU f 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP f 38 " --> pdb=" O LEU f 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU f 226 " --> pdb=" O ASP f 38 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU K 140 " --> pdb=" O SER K 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE K 204 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL K 171 " --> pdb=" O ILE K 204 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'L' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP L 38 " --> pdb=" O LEU L 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU L 226 " --> pdb=" O ASP L 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU L 226 " --> pdb=" O LEU L 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU L 253 " --> pdb=" O LEU L 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR L 228 " --> pdb=" O THR L 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR L 251 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL L 230 " --> pdb=" O THR L 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR L 249 " --> pdb=" O VAL L 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE L 232 " --> pdb=" O GLN L 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN L 247 " --> pdb=" O ILE L 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR L 234 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR L 245 " --> pdb=" O TYR L 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA 1 67 " --> pdb=" O ILE 1 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE 1 56 " --> pdb=" O ALA 1 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 1 69 " --> pdb=" O ARG 1 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG 1 54 " --> pdb=" O LEU 1 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA 1 71 " --> pdb=" O THR 1 52 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'L' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA L 71 " --> pdb=" O THR L 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG L 54 " --> pdb=" O LEU L 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU L 69 " --> pdb=" O ARG L 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE L 56 " --> pdb=" O ALA L 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA L 67 " --> pdb=" O ILE L 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 1 245 " --> pdb=" O TYR 1 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR 1 234 " --> pdb=" O TYR 1 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN 1 247 " --> pdb=" O ILE 1 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 1 232 " --> pdb=" O GLN 1 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR 1 249 " --> pdb=" O VAL 1 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL 1 230 " --> pdb=" O THR 1 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR 1 251 " --> pdb=" O THR 1 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 1 228 " --> pdb=" O THR 1 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU 1 253 " --> pdb=" O LEU 1 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU 1 226 " --> pdb=" O LEU 1 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP 1 38 " --> pdb=" O LEU 1 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU 1 226 " --> pdb=" O ASP 1 38 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'L' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU L 140 " --> pdb=" O SER L 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE L 204 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL L 171 " --> pdb=" O ILE L 204 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'M' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU M 140 " --> pdb=" O SER M 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE M 204 " --> pdb=" O TYR M 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL M 171 " --> pdb=" O ILE M 204 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'N' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU N 140 " --> pdb=" O SER N 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE N 204 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL N 171 " --> pdb=" O ILE N 204 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'O' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP O 38 " --> pdb=" O LEU O 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU O 226 " --> pdb=" O ASP O 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU O 226 " --> pdb=" O LEU O 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU O 253 " --> pdb=" O LEU O 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR O 228 " --> pdb=" O THR O 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR O 251 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL O 230 " --> pdb=" O THR O 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR O 249 " --> pdb=" O VAL O 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE O 232 " --> pdb=" O GLN O 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN O 247 " --> pdb=" O ILE O 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR O 234 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR O 245 " --> pdb=" O TYR O 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA V 67 " --> pdb=" O ILE V 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE V 56 " --> pdb=" O ALA V 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU V 69 " --> pdb=" O ARG V 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG V 54 " --> pdb=" O LEU V 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA V 71 " --> pdb=" O THR V 52 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'O' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA O 71 " --> pdb=" O THR O 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG O 54 " --> pdb=" O LEU O 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU O 69 " --> pdb=" O ARG O 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE O 56 " --> pdb=" O ALA O 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA O 67 " --> pdb=" O ILE O 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR V 245 " --> pdb=" O TYR V 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR V 234 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN V 247 " --> pdb=" O ILE V 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE V 232 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR V 249 " --> pdb=" O VAL V 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL V 230 " --> pdb=" O THR V 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR V 251 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR V 228 " --> pdb=" O THR V 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU V 253 " --> pdb=" O LEU V 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU V 226 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP V 38 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU V 226 " --> pdb=" O ASP V 38 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'O' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU O 140 " --> pdb=" O SER O 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE O 204 " --> pdb=" O TYR O 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL O 171 " --> pdb=" O ILE O 204 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'P' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP P 38 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU P 226 " --> pdb=" O ASP P 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU P 226 " --> pdb=" O LEU P 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU P 253 " --> pdb=" O LEU P 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR P 228 " --> pdb=" O THR P 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR P 251 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL P 230 " --> pdb=" O THR P 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR P 249 " --> pdb=" O VAL P 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE P 232 " --> pdb=" O GLN P 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN P 247 " --> pdb=" O ILE P 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR P 234 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR P 245 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA u 67 " --> pdb=" O ILE u 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE u 56 " --> pdb=" O ALA u 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU u 69 " --> pdb=" O ARG u 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG u 54 " --> pdb=" O LEU u 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA u 71 " --> pdb=" O THR u 52 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'P' and resid 49 through 57 removed outlier: 7.198A pdb=" N ALA P 71 " --> pdb=" O THR P 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG P 54 " --> pdb=" O LEU P 69 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N LEU P 69 " --> pdb=" O ARG P 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE P 56 " --> pdb=" O ALA P 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA P 67 " --> pdb=" O ILE P 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR u 245 " --> pdb=" O TYR u 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR u 234 " --> pdb=" O TYR u 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN u 247 " --> pdb=" O ILE u 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE u 232 " --> pdb=" O GLN u 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR u 249 " --> pdb=" O VAL u 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL u 230 " --> pdb=" O THR u 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR u 251 " --> pdb=" O THR u 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR u 228 " --> pdb=" O THR u 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU u 253 " --> pdb=" O LEU u 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU u 226 " --> pdb=" O LEU u 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP u 38 " --> pdb=" O LEU u 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU u 226 " --> pdb=" O ASP u 38 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'P' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU P 140 " --> pdb=" O SER P 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE P 204 " --> pdb=" O TYR P 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL P 171 " --> pdb=" O ILE P 204 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'Q' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP Q 38 " --> pdb=" O LEU Q 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU Q 226 " --> pdb=" O ASP Q 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU Q 226 " --> pdb=" O LEU Q 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU Q 253 " --> pdb=" O LEU Q 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR Q 228 " --> pdb=" O THR Q 251 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR Q 251 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL Q 230 " --> pdb=" O THR Q 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR Q 249 " --> pdb=" O VAL Q 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE Q 232 " --> pdb=" O GLN Q 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN Q 247 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR Q 234 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR Q 245 " --> pdb=" O TYR Q 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA q 67 " --> pdb=" O ILE q 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE q 56 " --> pdb=" O ALA q 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU q 69 " --> pdb=" O ARG q 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG q 54 " --> pdb=" O LEU q 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA q 71 " --> pdb=" O THR q 52 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Q' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA Q 71 " --> pdb=" O THR Q 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG Q 54 " --> pdb=" O LEU Q 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU Q 69 " --> pdb=" O ARG Q 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE Q 56 " --> pdb=" O ALA Q 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA Q 67 " --> pdb=" O ILE Q 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR q 245 " --> pdb=" O TYR q 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR q 234 " --> pdb=" O TYR q 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN q 247 " --> pdb=" O ILE q 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE q 232 " --> pdb=" O GLN q 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR q 249 " --> pdb=" O VAL q 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL q 230 " --> pdb=" O THR q 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR q 251 " --> pdb=" O THR q 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR q 228 " --> pdb=" O THR q 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU q 253 " --> pdb=" O LEU q 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU q 226 " --> pdb=" O LEU q 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP q 38 " --> pdb=" O LEU q 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU q 226 " --> pdb=" O ASP q 38 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'Q' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU Q 140 " --> pdb=" O SER Q 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE Q 204 " --> pdb=" O TYR Q 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL Q 171 " --> pdb=" O ILE Q 204 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'R' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP R 38 " --> pdb=" O LEU R 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU R 226 " --> pdb=" O ASP R 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU R 226 " --> pdb=" O LEU R 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU R 253 " --> pdb=" O LEU R 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR R 228 " --> pdb=" O THR R 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR R 251 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL R 230 " --> pdb=" O THR R 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR R 249 " --> pdb=" O VAL R 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE R 232 " --> pdb=" O GLN R 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN R 247 " --> pdb=" O ILE R 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR R 234 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR R 245 " --> pdb=" O TYR R 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA k 67 " --> pdb=" O ILE k 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE k 56 " --> pdb=" O ALA k 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU k 69 " --> pdb=" O ARG k 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG k 54 " --> pdb=" O LEU k 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA k 71 " --> pdb=" O THR k 52 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'R' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA R 71 " --> pdb=" O THR R 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG R 54 " --> pdb=" O LEU R 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU R 69 " --> pdb=" O ARG R 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE R 56 " --> pdb=" O ALA R 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA R 67 " --> pdb=" O ILE R 56 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR k 245 " --> pdb=" O TYR k 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR k 234 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN k 247 " --> pdb=" O ILE k 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE k 232 " --> pdb=" O GLN k 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR k 249 " --> pdb=" O VAL k 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL k 230 " --> pdb=" O THR k 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR k 251 " --> pdb=" O THR k 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR k 228 " --> pdb=" O THR k 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU k 253 " --> pdb=" O LEU k 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU k 226 " --> pdb=" O LEU k 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP k 38 " --> pdb=" O LEU k 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU k 226 " --> pdb=" O ASP k 38 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'R' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU R 140 " --> pdb=" O SER R 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE R 204 " --> pdb=" O TYR R 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL R 171 " --> pdb=" O ILE R 204 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'S' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU S 140 " --> pdb=" O SER S 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE S 204 " --> pdb=" O TYR S 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL S 171 " --> pdb=" O ILE S 204 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'T' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU T 140 " --> pdb=" O SER T 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE T 204 " --> pdb=" O TYR T 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL T 171 " --> pdb=" O ILE T 204 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'U' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU U 140 " --> pdb=" O SER U 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE U 204 " --> pdb=" O TYR U 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL U 171 " --> pdb=" O ILE U 204 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'V' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU V 140 " --> pdb=" O SER V 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE V 204 " --> pdb=" O TYR V 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL V 171 " --> pdb=" O ILE V 204 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'W' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP W 38 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU W 226 " --> pdb=" O ASP W 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU W 226 " --> pdb=" O LEU W 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU W 253 " --> pdb=" O LEU W 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR W 228 " --> pdb=" O THR W 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR W 251 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL W 230 " --> pdb=" O THR W 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR W 249 " --> pdb=" O VAL W 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE W 232 " --> pdb=" O GLN W 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN W 247 " --> pdb=" O ILE W 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR W 234 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR W 245 " --> pdb=" O TYR W 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA v 67 " --> pdb=" O ILE v 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE v 56 " --> pdb=" O ALA v 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU v 69 " --> pdb=" O ARG v 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG v 54 " --> pdb=" O LEU v 69 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ALA v 71 " --> pdb=" O THR v 52 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'W' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA W 71 " --> pdb=" O THR W 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG W 54 " --> pdb=" O LEU W 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU W 69 " --> pdb=" O ARG W 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE W 56 " --> pdb=" O ALA W 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA W 67 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR v 245 " --> pdb=" O TYR v 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR v 234 " --> pdb=" O TYR v 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN v 247 " --> pdb=" O ILE v 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE v 232 " --> pdb=" O GLN v 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR v 249 " --> pdb=" O VAL v 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL v 230 " --> pdb=" O THR v 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR v 251 " --> pdb=" O THR v 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR v 228 " --> pdb=" O THR v 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU v 253 " --> pdb=" O LEU v 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU v 226 " --> pdb=" O LEU v 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP v 38 " --> pdb=" O LEU v 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU v 226 " --> pdb=" O ASP v 38 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'W' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU W 140 " --> pdb=" O SER W 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE W 204 " --> pdb=" O TYR W 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL W 171 " --> pdb=" O ILE W 204 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'X' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP X 38 " --> pdb=" O LEU X 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU X 226 " --> pdb=" O ASP X 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU X 226 " --> pdb=" O LEU X 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU X 253 " --> pdb=" O LEU X 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR X 228 " --> pdb=" O THR X 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR X 251 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL X 230 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR X 249 " --> pdb=" O VAL X 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE X 232 " --> pdb=" O GLN X 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN X 247 " --> pdb=" O ILE X 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR X 234 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR X 245 " --> pdb=" O TYR X 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 6 67 " --> pdb=" O ILE 6 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 6 56 " --> pdb=" O ALA 6 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 6 69 " --> pdb=" O ARG 6 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG 6 54 " --> pdb=" O LEU 6 69 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ALA 6 71 " --> pdb=" O THR 6 52 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'X' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA X 71 " --> pdb=" O THR X 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG X 54 " --> pdb=" O LEU X 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU X 69 " --> pdb=" O ARG X 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE X 56 " --> pdb=" O ALA X 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA X 67 " --> pdb=" O ILE X 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 6 245 " --> pdb=" O TYR 6 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 6 234 " --> pdb=" O TYR 6 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 6 247 " --> pdb=" O ILE 6 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE 6 232 " --> pdb=" O GLN 6 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR 6 249 " --> pdb=" O VAL 6 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL 6 230 " --> pdb=" O THR 6 249 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N THR 6 251 " --> pdb=" O THR 6 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 6 228 " --> pdb=" O THR 6 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU 6 253 " --> pdb=" O LEU 6 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU 6 226 " --> pdb=" O LEU 6 253 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP 6 38 " --> pdb=" O LEU 6 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU 6 226 " --> pdb=" O ASP 6 38 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'X' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU X 140 " --> pdb=" O SER X 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE X 204 " --> pdb=" O TYR X 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL X 171 " --> pdb=" O ILE X 204 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'Y' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP Y 38 " --> pdb=" O LEU Y 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU Y 226 " --> pdb=" O ASP Y 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU Y 226 " --> pdb=" O LEU Y 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU Y 253 " --> pdb=" O LEU Y 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR Y 228 " --> pdb=" O THR Y 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR Y 251 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL Y 230 " --> pdb=" O THR Y 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR Y 249 " --> pdb=" O VAL Y 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE Y 232 " --> pdb=" O GLN Y 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN Y 247 " --> pdb=" O ILE Y 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR Y 234 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR Y 245 " --> pdb=" O TYR Y 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA d 67 " --> pdb=" O ILE d 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE d 56 " --> pdb=" O ALA d 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU d 69 " --> pdb=" O ARG d 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG d 54 " --> pdb=" O LEU d 69 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N ALA d 71 " --> pdb=" O THR d 52 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'Y' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA Y 71 " --> pdb=" O THR Y 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG Y 54 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N LEU Y 69 " --> pdb=" O ARG Y 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE Y 56 " --> pdb=" O ALA Y 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA Y 67 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR d 245 " --> pdb=" O TYR d 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR d 234 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN d 247 " --> pdb=" O ILE d 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE d 232 " --> pdb=" O GLN d 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR d 249 " --> pdb=" O VAL d 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL d 230 " --> pdb=" O THR d 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR d 251 " --> pdb=" O THR d 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR d 228 " --> pdb=" O THR d 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU d 253 " --> pdb=" O LEU d 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU d 226 " --> pdb=" O LEU d 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP d 38 " --> pdb=" O LEU d 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU d 226 " --> pdb=" O ASP d 38 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'Y' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU Y 140 " --> pdb=" O SER Y 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE Y 204 " --> pdb=" O TYR Y 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL Y 171 " --> pdb=" O ILE Y 204 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'Z' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP Z 38 " --> pdb=" O LEU Z 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU Z 226 " --> pdb=" O ASP Z 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU Z 226 " --> pdb=" O LEU Z 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU Z 253 " --> pdb=" O LEU Z 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR Z 228 " --> pdb=" O THR Z 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR Z 251 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL Z 230 " --> pdb=" O THR Z 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR Z 249 " --> pdb=" O VAL Z 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE Z 232 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN Z 247 " --> pdb=" O ILE Z 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR Z 234 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR Z 245 " --> pdb=" O TYR Z 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 3 67 " --> pdb=" O ILE 3 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 3 56 " --> pdb=" O ALA 3 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 3 69 " --> pdb=" O ARG 3 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG 3 54 " --> pdb=" O LEU 3 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA 3 71 " --> pdb=" O THR 3 52 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'Z' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA Z 71 " --> pdb=" O THR Z 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG Z 54 " --> pdb=" O LEU Z 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU Z 69 " --> pdb=" O ARG Z 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE Z 56 " --> pdb=" O ALA Z 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA Z 67 " --> pdb=" O ILE Z 56 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N TYR 3 245 " --> pdb=" O TYR 3 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR 3 234 " --> pdb=" O TYR 3 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN 3 247 " --> pdb=" O ILE 3 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 3 232 " --> pdb=" O GLN 3 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR 3 249 " --> pdb=" O VAL 3 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL 3 230 " --> pdb=" O THR 3 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 3 251 " --> pdb=" O THR 3 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 3 228 " --> pdb=" O THR 3 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU 3 253 " --> pdb=" O LEU 3 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU 3 226 " --> pdb=" O LEU 3 253 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP 3 38 " --> pdb=" O LEU 3 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU 3 226 " --> pdb=" O ASP 3 38 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'Z' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU Z 140 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 8.361A pdb=" N ILE Z 204 " --> pdb=" O TYR Z 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL Z 171 " --> pdb=" O ILE Z 204 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'a' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP a 38 " --> pdb=" O LEU a 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU a 226 " --> pdb=" O ASP a 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU a 226 " --> pdb=" O LEU a 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU a 253 " --> pdb=" O LEU a 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR a 228 " --> pdb=" O THR a 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR a 251 " --> pdb=" O THR a 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL a 230 " --> pdb=" O THR a 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR a 249 " --> pdb=" O VAL a 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE a 232 " --> pdb=" O GLN a 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN a 247 " --> pdb=" O ILE a 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR a 234 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR a 245 " --> pdb=" O TYR a 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA t 67 " --> pdb=" O ILE t 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE t 56 " --> pdb=" O ALA t 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU t 69 " --> pdb=" O ARG t 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG t 54 " --> pdb=" O LEU t 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA t 71 " --> pdb=" O THR t 52 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'a' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA a 71 " --> pdb=" O THR a 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG a 54 " --> pdb=" O LEU a 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU a 69 " --> pdb=" O ARG a 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE a 56 " --> pdb=" O ALA a 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA a 67 " --> pdb=" O ILE a 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR t 245 " --> pdb=" O TYR t 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR t 234 " --> pdb=" O TYR t 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN t 247 " --> pdb=" O ILE t 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE t 232 " --> pdb=" O GLN t 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR t 249 " --> pdb=" O VAL t 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL t 230 " --> pdb=" O THR t 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR t 251 " --> pdb=" O THR t 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR t 228 " --> pdb=" O THR t 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU t 253 " --> pdb=" O LEU t 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU t 226 " --> pdb=" O LEU t 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP t 38 " --> pdb=" O LEU t 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU t 226 " --> pdb=" O ASP t 38 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'a' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU a 140 " --> pdb=" O SER a 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE a 204 " --> pdb=" O TYR a 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL a 171 " --> pdb=" O ILE a 204 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'b' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP b 38 " --> pdb=" O LEU b 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU b 226 " --> pdb=" O ASP b 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU b 226 " --> pdb=" O LEU b 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU b 253 " --> pdb=" O LEU b 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR b 228 " --> pdb=" O THR b 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR b 251 " --> pdb=" O THR b 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL b 230 " --> pdb=" O THR b 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR b 249 " --> pdb=" O VAL b 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE b 232 " --> pdb=" O GLN b 247 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N GLN b 247 " --> pdb=" O ILE b 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR b 234 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N TYR b 245 " --> pdb=" O TYR b 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA o 67 " --> pdb=" O ILE o 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE o 56 " --> pdb=" O ALA o 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU o 69 " --> pdb=" O ARG o 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG o 54 " --> pdb=" O LEU o 69 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ALA o 71 " --> pdb=" O THR o 52 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'b' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA b 71 " --> pdb=" O THR b 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG b 54 " --> pdb=" O LEU b 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU b 69 " --> pdb=" O ARG b 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE b 56 " --> pdb=" O ALA b 67 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N ALA b 67 " --> pdb=" O ILE b 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR o 245 " --> pdb=" O TYR o 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR o 234 " --> pdb=" O TYR o 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN o 247 " --> pdb=" O ILE o 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE o 232 " --> pdb=" O GLN o 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR o 249 " --> pdb=" O VAL o 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL o 230 " --> pdb=" O THR o 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR o 251 " --> pdb=" O THR o 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR o 228 " --> pdb=" O THR o 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU o 253 " --> pdb=" O LEU o 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU o 226 " --> pdb=" O LEU o 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP o 38 " --> pdb=" O LEU o 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU o 226 " --> pdb=" O ASP o 38 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'b' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU b 140 " --> pdb=" O SER b 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE b 204 " --> pdb=" O TYR b 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL b 171 " --> pdb=" O ILE b 204 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'c' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP c 38 " --> pdb=" O LEU c 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU c 226 " --> pdb=" O ASP c 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU c 226 " --> pdb=" O LEU c 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU c 253 " --> pdb=" O LEU c 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR c 228 " --> pdb=" O THR c 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR c 251 " --> pdb=" O THR c 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL c 230 " --> pdb=" O THR c 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR c 249 " --> pdb=" O VAL c 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE c 232 " --> pdb=" O GLN c 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN c 247 " --> pdb=" O ILE c 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR c 234 " --> pdb=" O TYR c 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR c 245 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA x 67 " --> pdb=" O ILE x 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE x 56 " --> pdb=" O ALA x 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU x 69 " --> pdb=" O ARG x 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG x 54 " --> pdb=" O LEU x 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA x 71 " --> pdb=" O THR x 52 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'c' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA c 71 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG c 54 " --> pdb=" O LEU c 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU c 69 " --> pdb=" O ARG c 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE c 56 " --> pdb=" O ALA c 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA c 67 " --> pdb=" O ILE c 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR x 245 " --> pdb=" O TYR x 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR x 234 " --> pdb=" O TYR x 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN x 247 " --> pdb=" O ILE x 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE x 232 " --> pdb=" O GLN x 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR x 249 " --> pdb=" O VAL x 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL x 230 " --> pdb=" O THR x 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR x 251 " --> pdb=" O THR x 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR x 228 " --> pdb=" O THR x 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU x 253 " --> pdb=" O LEU x 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU x 226 " --> pdb=" O LEU x 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP x 38 " --> pdb=" O LEU x 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU x 226 " --> pdb=" O ASP x 38 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'c' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU c 140 " --> pdb=" O SER c 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE c 204 " --> pdb=" O TYR c 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL c 171 " --> pdb=" O ILE c 204 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'd' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU d 140 " --> pdb=" O SER d 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE d 204 " --> pdb=" O TYR d 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL d 171 " --> pdb=" O ILE d 204 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'e' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP e 38 " --> pdb=" O LEU e 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU e 226 " --> pdb=" O ASP e 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU e 226 " --> pdb=" O LEU e 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU e 253 " --> pdb=" O LEU e 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR e 228 " --> pdb=" O THR e 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR e 251 " --> pdb=" O THR e 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL e 230 " --> pdb=" O THR e 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR e 249 " --> pdb=" O VAL e 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE e 232 " --> pdb=" O GLN e 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN e 247 " --> pdb=" O ILE e 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR e 234 " --> pdb=" O TYR e 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR e 245 " --> pdb=" O TYR e 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA y 67 " --> pdb=" O ILE y 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE y 56 " --> pdb=" O ALA y 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU y 69 " --> pdb=" O ARG y 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG y 54 " --> pdb=" O LEU y 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA y 71 " --> pdb=" O THR y 52 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'e' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA e 71 " --> pdb=" O THR e 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG e 54 " --> pdb=" O LEU e 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU e 69 " --> pdb=" O ARG e 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE e 56 " --> pdb=" O ALA e 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA e 67 " --> pdb=" O ILE e 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR y 245 " --> pdb=" O TYR y 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR y 234 " --> pdb=" O TYR y 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN y 247 " --> pdb=" O ILE y 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE y 232 " --> pdb=" O GLN y 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR y 249 " --> pdb=" O VAL y 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL y 230 " --> pdb=" O THR y 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR y 251 " --> pdb=" O THR y 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR y 228 " --> pdb=" O THR y 251 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU y 253 " --> pdb=" O LEU y 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU y 226 " --> pdb=" O LEU y 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP y 38 " --> pdb=" O LEU y 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU y 226 " --> pdb=" O ASP y 38 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'e' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU e 140 " --> pdb=" O SER e 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE e 204 " --> pdb=" O TYR e 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL e 171 " --> pdb=" O ILE e 204 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'f' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU f 140 " --> pdb=" O SER f 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE f 204 " --> pdb=" O TYR f 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL f 171 " --> pdb=" O ILE f 204 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'g' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP g 38 " --> pdb=" O LEU g 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU g 226 " --> pdb=" O ASP g 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU g 226 " --> pdb=" O LEU g 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU g 253 " --> pdb=" O LEU g 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR g 228 " --> pdb=" O THR g 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR g 251 " --> pdb=" O THR g 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL g 230 " --> pdb=" O THR g 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR g 249 " --> pdb=" O VAL g 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE g 232 " --> pdb=" O GLN g 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN g 247 " --> pdb=" O ILE g 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR g 234 " --> pdb=" O TYR g 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR g 245 " --> pdb=" O TYR g 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA n 67 " --> pdb=" O ILE n 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE n 56 " --> pdb=" O ALA n 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU n 69 " --> pdb=" O ARG n 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG n 54 " --> pdb=" O LEU n 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA n 71 " --> pdb=" O THR n 52 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'g' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA g 71 " --> pdb=" O THR g 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG g 54 " --> pdb=" O LEU g 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU g 69 " --> pdb=" O ARG g 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE g 56 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA g 67 " --> pdb=" O ILE g 56 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR n 245 " --> pdb=" O TYR n 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR n 234 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN n 247 " --> pdb=" O ILE n 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE n 232 " --> pdb=" O GLN n 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR n 249 " --> pdb=" O VAL n 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL n 230 " --> pdb=" O THR n 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR n 251 " --> pdb=" O THR n 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR n 228 " --> pdb=" O THR n 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU n 253 " --> pdb=" O LEU n 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU n 226 " --> pdb=" O LEU n 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP n 38 " --> pdb=" O LEU n 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU n 226 " --> pdb=" O ASP n 38 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'g' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU g 140 " --> pdb=" O SER g 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE g 204 " --> pdb=" O TYR g 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL g 171 " --> pdb=" O ILE g 204 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'h' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP h 38 " --> pdb=" O LEU h 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU h 226 " --> pdb=" O ASP h 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU h 226 " --> pdb=" O LEU h 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU h 253 " --> pdb=" O LEU h 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR h 228 " --> pdb=" O THR h 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR h 251 " --> pdb=" O THR h 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL h 230 " --> pdb=" O THR h 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR h 249 " --> pdb=" O VAL h 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE h 232 " --> pdb=" O GLN h 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN h 247 " --> pdb=" O ILE h 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR h 234 " --> pdb=" O TYR h 245 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N TYR h 245 " --> pdb=" O TYR h 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA i 67 " --> pdb=" O ILE i 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE i 56 " --> pdb=" O ALA i 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU i 69 " --> pdb=" O ARG i 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG i 54 " --> pdb=" O LEU i 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA i 71 " --> pdb=" O THR i 52 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'h' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA h 71 " --> pdb=" O THR h 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG h 54 " --> pdb=" O LEU h 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU h 69 " --> pdb=" O ARG h 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE h 56 " --> pdb=" O ALA h 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA h 67 " --> pdb=" O ILE h 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR i 245 " --> pdb=" O TYR i 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR i 234 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN i 247 " --> pdb=" O ILE i 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE i 232 " --> pdb=" O GLN i 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR i 249 " --> pdb=" O VAL i 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL i 230 " --> pdb=" O THR i 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR i 251 " --> pdb=" O THR i 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR i 228 " --> pdb=" O THR i 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU i 253 " --> pdb=" O LEU i 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU i 226 " --> pdb=" O LEU i 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP i 38 " --> pdb=" O LEU i 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU i 226 " --> pdb=" O ASP i 38 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'h' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU h 140 " --> pdb=" O SER h 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE h 204 " --> pdb=" O TYR h 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL h 171 " --> pdb=" O ILE h 204 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'i' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU i 140 " --> pdb=" O SER i 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE i 204 " --> pdb=" O TYR i 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL i 171 " --> pdb=" O ILE i 204 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'j' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP j 38 " --> pdb=" O LEU j 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU j 226 " --> pdb=" O ASP j 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU j 226 " --> pdb=" O LEU j 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU j 253 " --> pdb=" O LEU j 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR j 228 " --> pdb=" O THR j 251 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR j 251 " --> pdb=" O THR j 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL j 230 " --> pdb=" O THR j 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR j 249 " --> pdb=" O VAL j 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE j 232 " --> pdb=" O GLN j 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN j 247 " --> pdb=" O ILE j 232 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR j 234 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR j 245 " --> pdb=" O TYR j 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA p 67 " --> pdb=" O ILE p 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE p 56 " --> pdb=" O ALA p 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU p 69 " --> pdb=" O ARG p 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG p 54 " --> pdb=" O LEU p 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA p 71 " --> pdb=" O THR p 52 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'j' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA j 71 " --> pdb=" O THR j 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG j 54 " --> pdb=" O LEU j 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU j 69 " --> pdb=" O ARG j 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE j 56 " --> pdb=" O ALA j 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA j 67 " --> pdb=" O ILE j 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR p 245 " --> pdb=" O TYR p 234 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR p 234 " --> pdb=" O TYR p 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN p 247 " --> pdb=" O ILE p 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE p 232 " --> pdb=" O GLN p 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR p 249 " --> pdb=" O VAL p 230 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL p 230 " --> pdb=" O THR p 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR p 251 " --> pdb=" O THR p 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR p 228 " --> pdb=" O THR p 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU p 253 " --> pdb=" O LEU p 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU p 226 " --> pdb=" O LEU p 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP p 38 " --> pdb=" O LEU p 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU p 226 " --> pdb=" O ASP p 38 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'j' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU j 140 " --> pdb=" O SER j 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE j 204 " --> pdb=" O TYR j 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL j 171 " --> pdb=" O ILE j 204 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'k' and resid 140 through 141 removed outlier: 6.762A pdb=" N LEU k 140 " --> pdb=" O SER k 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE k 204 " --> pdb=" O TYR k 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL k 171 " --> pdb=" O ILE k 204 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'l' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU l 140 " --> pdb=" O SER l 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE l 204 " --> pdb=" O TYR l 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL l 171 " --> pdb=" O ILE l 204 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'm' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU m 140 " --> pdb=" O SER m 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE m 204 " --> pdb=" O TYR m 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL m 171 " --> pdb=" O ILE m 204 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'n' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU n 140 " --> pdb=" O SER n 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE n 204 " --> pdb=" O TYR n 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL n 171 " --> pdb=" O ILE n 204 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'o' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU o 140 " --> pdb=" O SER o 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE o 204 " --> pdb=" O TYR o 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL o 171 " --> pdb=" O ILE o 204 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'p' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU p 140 " --> pdb=" O SER p 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE p 204 " --> pdb=" O TYR p 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL p 171 " --> pdb=" O ILE p 204 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'q' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU q 140 " --> pdb=" O SER q 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE q 204 " --> pdb=" O TYR q 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL q 171 " --> pdb=" O ILE q 204 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'r' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP r 38 " --> pdb=" O LEU r 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU r 226 " --> pdb=" O ASP r 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU r 226 " --> pdb=" O LEU r 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU r 253 " --> pdb=" O LEU r 226 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR r 228 " --> pdb=" O THR r 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR r 251 " --> pdb=" O THR r 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL r 230 " --> pdb=" O THR r 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR r 249 " --> pdb=" O VAL r 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE r 232 " --> pdb=" O GLN r 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN r 247 " --> pdb=" O ILE r 232 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR r 234 " --> pdb=" O TYR r 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR r 245 " --> pdb=" O TYR r 234 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA s 67 " --> pdb=" O ILE s 56 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE s 56 " --> pdb=" O ALA s 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU s 69 " --> pdb=" O ARG s 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG s 54 " --> pdb=" O LEU s 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA s 71 " --> pdb=" O THR s 52 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'r' and resid 49 through 57 removed outlier: 7.200A pdb=" N ALA r 71 " --> pdb=" O THR r 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG r 54 " --> pdb=" O LEU r 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU r 69 " --> pdb=" O ARG r 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE r 56 " --> pdb=" O ALA r 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA r 67 " --> pdb=" O ILE r 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR s 245 " --> pdb=" O TYR s 234 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR s 234 " --> pdb=" O TYR s 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN s 247 " --> pdb=" O ILE s 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE s 232 " --> pdb=" O GLN s 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR s 249 " --> pdb=" O VAL s 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL s 230 " --> pdb=" O THR s 249 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N THR s 251 " --> pdb=" O THR s 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR s 228 " --> pdb=" O THR s 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU s 253 " --> pdb=" O LEU s 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU s 226 " --> pdb=" O LEU s 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP s 38 " --> pdb=" O LEU s 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU s 226 " --> pdb=" O ASP s 38 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'r' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU r 140 " --> pdb=" O SER r 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE r 204 " --> pdb=" O TYR r 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL r 171 " --> pdb=" O ILE r 204 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 's' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU s 140 " --> pdb=" O SER s 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE s 204 " --> pdb=" O TYR s 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL s 171 " --> pdb=" O ILE s 204 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 't' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU t 140 " --> pdb=" O SER t 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE t 204 " --> pdb=" O TYR t 169 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL t 171 " --> pdb=" O ILE t 204 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'u' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU u 140 " --> pdb=" O SER u 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE u 204 " --> pdb=" O TYR u 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL u 171 " --> pdb=" O ILE u 204 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'v' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU v 140 " --> pdb=" O SER v 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE v 204 " --> pdb=" O TYR v 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL v 171 " --> pdb=" O ILE v 204 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'w' and resid 38 through 39 removed outlier: 6.477A pdb=" N ASP w 38 " --> pdb=" O LEU w 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU w 226 " --> pdb=" O ASP w 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU w 226 " --> pdb=" O LEU w 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU w 253 " --> pdb=" O LEU w 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR w 228 " --> pdb=" O THR w 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR w 251 " --> pdb=" O THR w 228 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL w 230 " --> pdb=" O THR w 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR w 249 " --> pdb=" O VAL w 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE w 232 " --> pdb=" O GLN w 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN w 247 " --> pdb=" O ILE w 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR w 234 " --> pdb=" O TYR w 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR w 245 " --> pdb=" O TYR w 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 2 67 " --> pdb=" O ILE 2 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 2 56 " --> pdb=" O ALA 2 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU 2 69 " --> pdb=" O ARG 2 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG 2 54 " --> pdb=" O LEU 2 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA 2 71 " --> pdb=" O THR 2 52 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'w' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA w 71 " --> pdb=" O THR w 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG w 54 " --> pdb=" O LEU w 69 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU w 69 " --> pdb=" O ARG w 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE w 56 " --> pdb=" O ALA w 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA w 67 " --> pdb=" O ILE w 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 2 245 " --> pdb=" O TYR 2 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 2 234 " --> pdb=" O TYR 2 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 2 247 " --> pdb=" O ILE 2 232 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE 2 232 " --> pdb=" O GLN 2 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR 2 249 " --> pdb=" O VAL 2 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL 2 230 " --> pdb=" O THR 2 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 2 251 " --> pdb=" O THR 2 228 " (cutoff:3.500A) removed outlier: 9.646A pdb=" N THR 2 228 " --> pdb=" O THR 2 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU 2 253 " --> pdb=" O LEU 2 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU 2 226 " --> pdb=" O LEU 2 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP 2 38 " --> pdb=" O LEU 2 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU 2 226 " --> pdb=" O ASP 2 38 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'w' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU w 140 " --> pdb=" O SER w 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE w 204 " --> pdb=" O TYR w 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL w 171 " --> pdb=" O ILE w 204 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'x' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU x 140 " --> pdb=" O SER x 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE x 204 " --> pdb=" O TYR x 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL x 171 " --> pdb=" O ILE x 204 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'y' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU y 140 " --> pdb=" O SER y 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE y 204 " --> pdb=" O TYR y 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL y 171 " --> pdb=" O ILE y 204 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'z' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP z 38 " --> pdb=" O LEU z 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU z 226 " --> pdb=" O ASP z 38 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU z 226 " --> pdb=" O LEU z 253 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU z 253 " --> pdb=" O LEU z 226 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR z 228 " --> pdb=" O THR z 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR z 251 " --> pdb=" O THR z 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL z 230 " --> pdb=" O THR z 249 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR z 249 " --> pdb=" O VAL z 230 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ILE z 232 " --> pdb=" O GLN z 247 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N GLN z 247 " --> pdb=" O ILE z 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR z 234 " --> pdb=" O TYR z 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR z 245 " --> pdb=" O TYR z 234 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N ALA 4 67 " --> pdb=" O ILE 4 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 4 56 " --> pdb=" O ALA 4 67 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 4 69 " --> pdb=" O ARG 4 54 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG 4 54 " --> pdb=" O LEU 4 69 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ALA 4 71 " --> pdb=" O THR 4 52 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'z' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA z 71 " --> pdb=" O THR z 52 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ARG z 54 " --> pdb=" O LEU z 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU z 69 " --> pdb=" O ARG z 54 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE z 56 " --> pdb=" O ALA z 67 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ALA z 67 " --> pdb=" O ILE z 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 4 245 " --> pdb=" O TYR 4 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 4 234 " --> pdb=" O TYR 4 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 4 247 " --> pdb=" O ILE 4 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 4 232 " --> pdb=" O GLN 4 247 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR 4 249 " --> pdb=" O VAL 4 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL 4 230 " --> pdb=" O THR 4 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 4 251 " --> pdb=" O THR 4 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 4 228 " --> pdb=" O THR 4 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU 4 253 " --> pdb=" O LEU 4 226 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU 4 226 " --> pdb=" O LEU 4 253 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP 4 38 " --> pdb=" O LEU 4 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU 4 226 " --> pdb=" O ASP 4 38 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'z' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU z 140 " --> pdb=" O SER z 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE z 204 " --> pdb=" O TYR z 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL z 171 " --> pdb=" O ILE z 204 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain '0' and resid 140 through 141 removed outlier: 6.760A pdb=" N LEU 0 140 " --> pdb=" O SER 0 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 0 204 " --> pdb=" O TYR 0 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 0 171 " --> pdb=" O ILE 0 204 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain '1' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 1 140 " --> pdb=" O SER 1 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 1 204 " --> pdb=" O TYR 1 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 1 171 " --> pdb=" O ILE 1 204 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain '2' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 2 140 " --> pdb=" O SER 2 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 2 204 " --> pdb=" O TYR 2 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 2 171 " --> pdb=" O ILE 2 204 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain '3' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 3 140 " --> pdb=" O SER 3 264 " (cutoff:3.500A) removed outlier: 8.361A pdb=" N ILE 3 204 " --> pdb=" O TYR 3 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 3 171 " --> pdb=" O ILE 3 204 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain '4' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 4 140 " --> pdb=" O SER 4 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 4 204 " --> pdb=" O TYR 4 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 4 171 " --> pdb=" O ILE 4 204 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain '5' and resid 38 through 39 removed outlier: 6.476A pdb=" N ASP 5 38 " --> pdb=" O LEU 5 224 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N LEU 5 226 " --> pdb=" O ASP 5 38 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N LEU 5 226 " --> pdb=" O LEU 5 253 " (cutoff:3.500A) removed outlier: 11.349A pdb=" N LEU 5 253 " --> pdb=" O LEU 5 226 " (cutoff:3.500A) removed outlier: 9.648A pdb=" N THR 5 228 " --> pdb=" O THR 5 251 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 5 251 " --> pdb=" O THR 5 228 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL 5 230 " --> pdb=" O THR 5 249 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR 5 249 " --> pdb=" O VAL 5 230 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 5 232 " --> pdb=" O GLN 5 247 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 5 247 " --> pdb=" O ILE 5 232 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N TYR 5 234 " --> pdb=" O TYR 5 245 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 5 245 " --> pdb=" O TYR 5 234 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 7 67 " --> pdb=" O ILE 7 56 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 7 56 " --> pdb=" O ALA 7 67 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N LEU 7 69 " --> pdb=" O ARG 7 54 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG 7 54 " --> pdb=" O LEU 7 69 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ALA 7 71 " --> pdb=" O THR 7 52 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain '5' and resid 49 through 57 removed outlier: 7.199A pdb=" N ALA 5 71 " --> pdb=" O THR 5 52 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N ARG 5 54 " --> pdb=" O LEU 5 69 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU 5 69 " --> pdb=" O ARG 5 54 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE 5 56 " --> pdb=" O ALA 5 67 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA 5 67 " --> pdb=" O ILE 5 56 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N TYR 7 245 " --> pdb=" O TYR 7 234 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N TYR 7 234 " --> pdb=" O TYR 7 245 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N GLN 7 247 " --> pdb=" O ILE 7 232 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ILE 7 232 " --> pdb=" O GLN 7 247 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR 7 249 " --> pdb=" O VAL 7 230 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL 7 230 " --> pdb=" O THR 7 249 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N THR 7 251 " --> pdb=" O THR 7 228 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N THR 7 228 " --> pdb=" O THR 7 251 " (cutoff:3.500A) removed outlier: 11.348A pdb=" N LEU 7 253 " --> pdb=" O LEU 7 226 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N LEU 7 226 " --> pdb=" O LEU 7 253 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASP 7 38 " --> pdb=" O LEU 7 224 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LEU 7 226 " --> pdb=" O ASP 7 38 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain '5' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 5 140 " --> pdb=" O SER 5 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE 5 204 " --> pdb=" O TYR 5 169 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL 5 171 " --> pdb=" O ILE 5 204 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain '6' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 6 140 " --> pdb=" O SER 6 264 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N ILE 6 204 " --> pdb=" O TYR 6 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 6 171 " --> pdb=" O ILE 6 204 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain '7' and resid 140 through 141 removed outlier: 6.761A pdb=" N LEU 7 140 " --> pdb=" O SER 7 264 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 7 204 " --> pdb=" O TYR 7 169 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL 7 171 " --> pdb=" O ILE 7 204 " (cutoff:3.500A) 5700 hydrogen bonds defined for protein. 15480 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: 59.00 Time building geometry restraints manager: 33.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 31346 1.33 - 1.45: 22185 1.45 - 1.57: 70729 1.57 - 1.69: 0 1.69 - 1.80: 180 Bond restraints: 124440 Sorted by residual: bond pdb=" C LYS e 59 " pdb=" O LYS e 59 " ideal model delta sigma weight residual 1.235 1.211 0.024 1.15e-02 7.56e+03 4.50e+00 bond pdb=" C LYS Q 59 " pdb=" O LYS Q 59 " ideal model delta sigma weight residual 1.235 1.213 0.022 1.15e-02 7.56e+03 3.70e+00 bond pdb=" CA LYS e 59 " pdb=" CB LYS e 59 " ideal model delta sigma weight residual 1.526 1.548 -0.023 1.25e-02 6.40e+03 3.32e+00 bond pdb=" C LYS m 59 " pdb=" O LYS m 59 " ideal model delta sigma weight residual 1.235 1.215 0.021 1.15e-02 7.56e+03 3.22e+00 bond pdb=" C LYS i 59 " pdb=" O LYS i 59 " ideal model delta sigma weight residual 1.235 1.215 0.021 1.15e-02 7.56e+03 3.19e+00 ... (remaining 124435 not shown) Histogram of bond angle deviations from ideal: 101.00 - 107.64: 5108 107.64 - 114.28: 72930 114.28 - 120.92: 53156 120.92 - 127.56: 37248 127.56 - 134.20: 1238 Bond angle restraints: 169680 Sorted by residual: angle pdb=" N LYS T 59 " pdb=" CA LYS T 59 " pdb=" C LYS T 59 " ideal model delta sigma weight residual 109.15 116.41 -7.26 1.44e+00 4.82e-01 2.54e+01 angle pdb=" N LYS q 59 " pdb=" CA LYS q 59 " pdb=" C LYS q 59 " ideal model delta sigma weight residual 109.15 114.44 -5.29 1.44e+00 4.82e-01 1.35e+01 angle pdb=" N LYS 0 59 " pdb=" CA LYS 0 59 " pdb=" C LYS 0 59 " ideal model delta sigma weight residual 109.15 114.11 -4.96 1.44e+00 4.82e-01 1.18e+01 angle pdb=" N LYS N 59 " pdb=" CA LYS N 59 " pdb=" C LYS N 59 " ideal model delta sigma weight residual 109.15 114.05 -4.90 1.44e+00 4.82e-01 1.16e+01 angle pdb=" N LYS L 59 " pdb=" CA LYS L 59 " pdb=" C LYS L 59 " ideal model delta sigma weight residual 109.15 114.03 -4.88 1.44e+00 4.82e-01 1.15e+01 ... (remaining 169675 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.01: 64583 12.01 - 24.02: 7312 24.02 - 36.03: 1905 36.03 - 48.04: 1020 48.04 - 60.05: 240 Dihedral angle restraints: 75060 sinusoidal: 28980 harmonic: 46080 Sorted by residual: dihedral pdb=" CA ASP Q 166 " pdb=" CB ASP Q 166 " pdb=" CG ASP Q 166 " pdb=" OD1 ASP Q 166 " ideal model delta sinusoidal sigma weight residual -30.00 -86.84 56.84 1 2.00e+01 2.50e-03 1.09e+01 dihedral pdb=" CA ASP A 166 " pdb=" CB ASP A 166 " pdb=" CG ASP A 166 " pdb=" OD1 ASP A 166 " ideal model delta sinusoidal sigma weight residual -30.00 -86.81 56.81 1 2.00e+01 2.50e-03 1.09e+01 dihedral pdb=" CA ASP U 166 " pdb=" CB ASP U 166 " pdb=" CG ASP U 166 " pdb=" OD1 ASP U 166 " ideal model delta sinusoidal sigma weight residual -30.00 -86.80 56.80 1 2.00e+01 2.50e-03 1.09e+01 ... (remaining 75057 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 11435 0.026 - 0.052: 4845 0.052 - 0.078: 2056 0.078 - 0.104: 824 0.104 - 0.130: 640 Chirality restraints: 19800 Sorted by residual: chirality pdb=" CA ILE V 203 " pdb=" N ILE V 203 " pdb=" C ILE V 203 " pdb=" CB ILE V 203 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.21e-01 chirality pdb=" CA ILE n 203 " pdb=" N ILE n 203 " pdb=" C ILE n 203 " pdb=" CB ILE n 203 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.20e-01 chirality pdb=" CA ILE G 203 " pdb=" N ILE G 203 " pdb=" C ILE G 203 " pdb=" CB ILE G 203 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.19e-01 ... (remaining 19797 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS U 59 " -0.007 2.00e-02 2.50e+03 1.36e-02 1.85e+00 pdb=" C LYS U 59 " 0.024 2.00e-02 2.50e+03 pdb=" O LYS U 59 " -0.009 2.00e-02 2.50e+03 pdb=" N ALA U 60 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS s 59 " 0.007 2.00e-02 2.50e+03 1.33e-02 1.78e+00 pdb=" C LYS s 59 " -0.023 2.00e-02 2.50e+03 pdb=" O LYS s 59 " 0.009 2.00e-02 2.50e+03 pdb=" N ALA s 60 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS x 59 " 0.007 2.00e-02 2.50e+03 1.33e-02 1.77e+00 pdb=" C LYS x 59 " -0.023 2.00e-02 2.50e+03 pdb=" O LYS x 59 " 0.009 2.00e-02 2.50e+03 pdb=" N ALA x 60 " 0.008 2.00e-02 2.50e+03 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.89: 46902 2.89 - 3.39: 116012 3.39 - 3.90: 221729 3.90 - 4.40: 251400 4.40 - 4.90: 422662 Nonbonded interactions: 1058705 Sorted by model distance: nonbonded pdb=" OG1 THR t 83 " pdb=" OG1 THR t 241 " model vdw 2.388 2.440 nonbonded pdb=" OG1 THR j 83 " pdb=" OG1 THR j 241 " model vdw 2.388 2.440 nonbonded pdb=" OG1 THR I 83 " pdb=" OG1 THR I 241 " model vdw 2.388 2.440 nonbonded pdb=" OG1 THR u 83 " pdb=" OG1 THR u 241 " model vdw 2.388 2.440 nonbonded pdb=" OG1 THR R 83 " pdb=" OG1 THR R 241 " model vdw 2.388 2.440 ... (remaining 1058700 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 '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' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 2.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 17.810 Check model and map are aligned: 1.330 Set scattering table: 0.780 Process input model: 237.970 Find NCS groups from input model: 6.250 Set up NCS constraints: 1.550 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:9.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 277.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 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 : 0.003 0.024 124440 Z= 0.210 Angle : 0.493 7.295 169680 Z= 0.268 Chirality : 0.041 0.130 19800 Planarity : 0.003 0.027 22200 Dihedral : 12.642 60.046 45300 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.07 (0.07), residues: 15780 helix: 2.30 (0.07), residues: 5340 sheet: 0.97 (0.08), residues: 4260 loop : 1.00 (0.09), residues: 6180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP p 101 HIS 0.002 0.000 HIS Z 30 PHE 0.009 0.002 PHE 6 120 TYR 0.009 0.001 TYR u 123 ARG 0.003 0.000 ARG Z 94 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2240 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2240 time to evaluate : 10.352 Fit side-chains REVERT: A 62 THR cc_start: 0.8758 (p) cc_final: 0.8462 (t) REVERT: A 238 ASP cc_start: 0.8205 (m-30) cc_final: 0.7766 (m-30) REVERT: B 62 THR cc_start: 0.8636 (p) cc_final: 0.8283 (t) REVERT: C 62 THR cc_start: 0.8697 (p) cc_final: 0.8492 (t) REVERT: C 97 LYS cc_start: 0.8678 (mmtt) cc_final: 0.8477 (mptt) REVERT: C 155 GLN cc_start: 0.8390 (mt0) cc_final: 0.8123 (mt0) REVERT: D 1 MET cc_start: 0.5772 (mtm) cc_final: 0.4755 (ttm) REVERT: D 62 THR cc_start: 0.8689 (p) cc_final: 0.8466 (t) REVERT: D 155 GLN cc_start: 0.8433 (mt0) cc_final: 0.8052 (mt0) REVERT: E 62 THR cc_start: 0.8758 (p) cc_final: 0.8470 (t) REVERT: E 238 ASP cc_start: 0.8150 (m-30) cc_final: 0.7609 (m-30) REVERT: F 62 THR cc_start: 0.8762 (p) cc_final: 0.8530 (p) REVERT: F 155 GLN cc_start: 0.8578 (mt0) cc_final: 0.8185 (mt0) REVERT: G 1 MET cc_start: 0.5929 (mtm) cc_final: 0.4981 (ttm) REVERT: G 155 GLN cc_start: 0.8463 (mt0) cc_final: 0.8071 (mt0) REVERT: H 62 THR cc_start: 0.8605 (p) cc_final: 0.8256 (t) REVERT: H 155 GLN cc_start: 0.8362 (mt0) cc_final: 0.8085 (mt0) REVERT: H 210 ASP cc_start: 0.7772 (m-30) cc_final: 0.7523 (m-30) REVERT: I 155 GLN cc_start: 0.8362 (mt0) cc_final: 0.8088 (mt0) REVERT: J 62 THR cc_start: 0.8774 (p) cc_final: 0.8470 (t) REVERT: K 62 THR cc_start: 0.8777 (p) cc_final: 0.8533 (p) REVERT: K 124 SER cc_start: 0.8837 (p) cc_final: 0.8431 (m) REVERT: K 155 GLN cc_start: 0.8616 (mt0) cc_final: 0.8201 (mt0) REVERT: L 62 THR cc_start: 0.8583 (p) cc_final: 0.8256 (t) REVERT: L 155 GLN cc_start: 0.8420 (mt0) cc_final: 0.8214 (mt0) REVERT: L 210 ASP cc_start: 0.7807 (m-30) cc_final: 0.7546 (m-30) REVERT: M 62 THR cc_start: 0.8698 (p) cc_final: 0.8494 (t) REVERT: M 155 GLN cc_start: 0.8395 (mt0) cc_final: 0.8096 (mt0) REVERT: N 1 MET cc_start: 0.6013 (mtm) cc_final: 0.5761 (ttm) REVERT: N 62 THR cc_start: 0.8686 (p) cc_final: 0.8469 (t) REVERT: N 155 GLN cc_start: 0.8427 (mt0) cc_final: 0.8067 (mt0) REVERT: O 155 GLN cc_start: 0.8449 (mt0) cc_final: 0.8217 (mt0) REVERT: P 1 MET cc_start: 0.5911 (mtm) cc_final: 0.5665 (ttm) REVERT: P 62 THR cc_start: 0.8682 (p) cc_final: 0.8468 (t) REVERT: P 155 GLN cc_start: 0.8462 (mt0) cc_final: 0.8043 (mt0) REVERT: Q 62 THR cc_start: 0.8772 (p) cc_final: 0.8473 (t) REVERT: Q 238 ASP cc_start: 0.8186 (m-30) cc_final: 0.7944 (m-30) REVERT: R 124 SER cc_start: 0.8821 (p) cc_final: 0.8491 (m) REVERT: R 155 GLN cc_start: 0.8583 (mt0) cc_final: 0.8190 (mt0) REVERT: S 62 THR cc_start: 0.8574 (p) cc_final: 0.8247 (t) REVERT: S 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8149 (mt0) REVERT: T 62 THR cc_start: 0.8744 (p) cc_final: 0.8513 (p) REVERT: T 155 GLN cc_start: 0.8601 (mt0) cc_final: 0.8208 (mt0) REVERT: U 62 THR cc_start: 0.8691 (p) cc_final: 0.8420 (t) REVERT: U 238 ASP cc_start: 0.8241 (m-30) cc_final: 0.7820 (m-30) REVERT: V 1 MET cc_start: 0.5761 (mtm) cc_final: 0.5469 (ttm) REVERT: V 62 THR cc_start: 0.8679 (p) cc_final: 0.8460 (t) REVERT: V 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8067 (mt0) REVERT: V 238 ASP cc_start: 0.8050 (m-30) cc_final: 0.7828 (m-30) REVERT: W 155 GLN cc_start: 0.8391 (mt0) cc_final: 0.8118 (mt0) REVERT: X 1 MET cc_start: 0.5912 (mtm) cc_final: 0.5572 (ttm) REVERT: X 62 THR cc_start: 0.8570 (p) cc_final: 0.8227 (t) REVERT: X 155 GLN cc_start: 0.8348 (mt0) cc_final: 0.8086 (mt0) REVERT: X 210 ASP cc_start: 0.7797 (m-30) cc_final: 0.7575 (m-30) REVERT: Y 62 THR cc_start: 0.8754 (p) cc_final: 0.8451 (t) REVERT: Y 238 ASP cc_start: 0.8175 (m-30) cc_final: 0.7908 (m-30) REVERT: Z 155 GLN cc_start: 0.8452 (mt0) cc_final: 0.8202 (mt0) REVERT: a 62 THR cc_start: 0.8571 (p) cc_final: 0.8251 (t) REVERT: a 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8118 (mt0) REVERT: b 124 SER cc_start: 0.8809 (p) cc_final: 0.8494 (m) REVERT: b 155 GLN cc_start: 0.8587 (mt0) cc_final: 0.8189 (mt0) REVERT: c 1 MET cc_start: 0.5999 (mtm) cc_final: 0.5743 (ttm) REVERT: c 62 THR cc_start: 0.8715 (p) cc_final: 0.8497 (t) REVERT: c 155 GLN cc_start: 0.8460 (mt0) cc_final: 0.8087 (mt0) REVERT: d 62 THR cc_start: 0.8779 (p) cc_final: 0.8500 (t) REVERT: d 238 ASP cc_start: 0.8190 (m-30) cc_final: 0.7789 (m-30) REVERT: e 124 SER cc_start: 0.8819 (p) cc_final: 0.8481 (m) REVERT: e 155 GLN cc_start: 0.8607 (mt0) cc_final: 0.8216 (mt0) REVERT: f 62 THR cc_start: 0.8598 (p) cc_final: 0.8252 (t) REVERT: f 155 GLN cc_start: 0.8424 (mt0) cc_final: 0.8161 (mt0) REVERT: f 210 ASP cc_start: 0.7813 (m-30) cc_final: 0.7556 (m-30) REVERT: g 1 MET cc_start: 0.5975 (mtm) cc_final: 0.5416 (mtm) REVERT: g 62 THR cc_start: 0.8687 (p) cc_final: 0.8461 (t) REVERT: g 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8072 (mt0) REVERT: h 62 THR cc_start: 0.8719 (p) cc_final: 0.8516 (t) REVERT: h 155 GLN cc_start: 0.8367 (mt0) cc_final: 0.8136 (mt0) REVERT: i 1 MET cc_start: 0.6012 (mtm) cc_final: 0.5525 (mtm) REVERT: i 62 THR cc_start: 0.8714 (p) cc_final: 0.8496 (t) REVERT: i 155 GLN cc_start: 0.8454 (mt0) cc_final: 0.8081 (mt0) REVERT: j 62 THR cc_start: 0.8708 (p) cc_final: 0.8499 (t) REVERT: j 155 GLN cc_start: 0.8366 (mt0) cc_final: 0.8105 (mt0) REVERT: k 62 THR cc_start: 0.8608 (p) cc_final: 0.8266 (t) REVERT: k 155 GLN cc_start: 0.8407 (mt0) cc_final: 0.8141 (mt0) REVERT: k 210 ASP cc_start: 0.7811 (m-30) cc_final: 0.7554 (m-30) REVERT: l 62 THR cc_start: 0.8763 (p) cc_final: 0.8526 (p) REVERT: l 124 SER cc_start: 0.8813 (p) cc_final: 0.8473 (m) REVERT: l 155 GLN cc_start: 0.8602 (mt0) cc_final: 0.8205 (mt0) REVERT: m 62 THR cc_start: 0.8777 (p) cc_final: 0.8480 (t) REVERT: m 238 ASP cc_start: 0.8198 (m-30) cc_final: 0.7758 (m-30) REVERT: n 155 GLN cc_start: 0.8416 (mt0) cc_final: 0.8148 (mt0) REVERT: o 62 THR cc_start: 0.8593 (p) cc_final: 0.8252 (t) REVERT: o 155 GLN cc_start: 0.8422 (mt0) cc_final: 0.8188 (mt0) REVERT: o 210 ASP cc_start: 0.7825 (m-30) cc_final: 0.7581 (m-30) REVERT: p 1 MET cc_start: 0.6014 (mtm) cc_final: 0.5498 (mtm) REVERT: p 62 THR cc_start: 0.8708 (p) cc_final: 0.8489 (t) REVERT: p 155 GLN cc_start: 0.8427 (mt0) cc_final: 0.8061 (mt0) REVERT: q 62 THR cc_start: 0.8686 (p) cc_final: 0.8435 (t) REVERT: r 62 THR cc_start: 0.8804 (p) cc_final: 0.8558 (p) REVERT: r 124 SER cc_start: 0.8841 (p) cc_final: 0.8463 (t) REVERT: r 155 GLN cc_start: 0.8597 (mt0) cc_final: 0.8172 (mt0) REVERT: s 62 THR cc_start: 0.8563 (p) cc_final: 0.8228 (t) REVERT: s 155 GLN cc_start: 0.8332 (mt0) cc_final: 0.8061 (mt0) REVERT: s 210 ASP cc_start: 0.7760 (m-30) cc_final: 0.7513 (m-30) REVERT: t 62 THR cc_start: 0.8755 (p) cc_final: 0.8523 (p) REVERT: t 124 SER cc_start: 0.8804 (p) cc_final: 0.8456 (m) REVERT: t 155 GLN cc_start: 0.8606 (mt0) cc_final: 0.8210 (mt0) REVERT: u 155 GLN cc_start: 0.8382 (mt0) cc_final: 0.8145 (mt0) REVERT: v 1 MET cc_start: 0.5945 (mtm) cc_final: 0.5014 (ttm) REVERT: v 155 GLN cc_start: 0.8455 (mt0) cc_final: 0.8076 (mt0) REVERT: w 62 THR cc_start: 0.8748 (p) cc_final: 0.8462 (t) REVERT: w 238 ASP cc_start: 0.8139 (m-30) cc_final: 0.7757 (m-30) REVERT: x 155 GLN cc_start: 0.8391 (mt0) cc_final: 0.8149 (mt0) REVERT: y 62 THR cc_start: 0.8584 (p) cc_final: 0.8238 (t) REVERT: y 155 GLN cc_start: 0.8333 (mt0) cc_final: 0.8078 (mt0) REVERT: y 210 ASP cc_start: 0.7772 (m-30) cc_final: 0.7528 (m-30) REVERT: z 1 MET cc_start: 0.5915 (mtm) cc_final: 0.5681 (ttm) REVERT: z 155 GLN cc_start: 0.8450 (mt0) cc_final: 0.8071 (mt0) REVERT: 0 62 THR cc_start: 0.8731 (p) cc_final: 0.8447 (t) REVERT: 1 62 THR cc_start: 0.8785 (p) cc_final: 0.8545 (p) REVERT: 1 124 SER cc_start: 0.8800 (p) cc_final: 0.8476 (m) REVERT: 1 155 GLN cc_start: 0.8603 (mt0) cc_final: 0.8220 (mt0) REVERT: 2 62 THR cc_start: 0.8674 (p) cc_final: 0.8383 (t) REVERT: 2 238 ASP cc_start: 0.8227 (m-30) cc_final: 0.7779 (m-30) REVERT: 3 1 MET cc_start: 0.5761 (mtm) cc_final: 0.5489 (ttm) REVERT: 3 62 THR cc_start: 0.8694 (p) cc_final: 0.8470 (t) REVERT: 3 155 GLN cc_start: 0.8449 (mt0) cc_final: 0.8070 (mt0) REVERT: 3 238 ASP cc_start: 0.8047 (m-30) cc_final: 0.7847 (m-30) REVERT: 5 1 MET cc_start: 0.5870 (mtm) cc_final: 0.5569 (ttm) REVERT: 5 62 THR cc_start: 0.8573 (p) cc_final: 0.8241 (t) REVERT: 5 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8232 (mt0) REVERT: 6 124 SER cc_start: 0.8800 (p) cc_final: 0.8443 (m) REVERT: 6 155 GLN cc_start: 0.8529 (mt0) cc_final: 0.8130 (mt0) REVERT: 7 124 SER cc_start: 0.8815 (p) cc_final: 0.8467 (m) REVERT: 7 155 GLN cc_start: 0.8525 (mt0) cc_final: 0.8125 (mt0) outliers start: 0 outliers final: 0 residues processed: 2240 average time/residue: 2.1053 time to fit residues: 6343.7581 Evaluate side-chains 1414 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1414 time to evaluate : 10.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 7.9990 chunk 1182 optimal weight: 0.5980 chunk 656 optimal weight: 0.9990 chunk 403 optimal weight: 8.9990 chunk 797 optimal weight: 10.0000 chunk 631 optimal weight: 5.9990 chunk 1222 optimal weight: 5.9990 chunk 473 optimal weight: 2.9990 chunk 743 optimal weight: 6.9990 chunk 910 optimal weight: 0.7980 chunk 1416 optimal weight: 2.9990 overall best weight: 1.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN A 225 GLN B 87 ASN C 225 GLN D 87 ASN D 196 ASN E 225 GLN G 87 ASN G 196 ASN H 87 ASN I 225 GLN J 87 ASN J 225 GLN L 87 ASN M 225 GLN N 87 ASN N 196 ASN O 225 GLN P 87 ASN P 196 ASN Q 225 GLN S 87 ASN U 87 ASN V 87 ASN V 196 ASN W 225 GLN X 87 ASN Y 225 GLN Z 225 GLN a 87 ASN c 87 ASN c 196 ASN d 87 ASN d 225 GLN f 87 ASN g 87 ASN g 196 ASN h 225 GLN i 87 ASN i 196 ASN j 225 GLN k 87 ASN m 87 ASN m 225 GLN n 225 GLN o 87 ASN p 87 ASN p 196 ASN s 87 ASN u 225 GLN v 87 ASN v 196 ASN w 225 GLN x 225 GLN y 87 ASN z 87 ASN z 196 ASN 0 225 GLN 2 87 ASN 3 87 ASN 3 196 ASN 4 225 GLN 5 87 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.1527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 124440 Z= 0.188 Angle : 0.468 4.614 169680 Z= 0.243 Chirality : 0.041 0.138 19800 Planarity : 0.003 0.031 22200 Dihedral : 3.867 16.707 17460 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 1.62 % Allowed : 13.30 % Favored : 85.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.83 (0.07), residues: 15780 helix: 2.09 (0.07), residues: 5400 sheet: 0.65 (0.08), residues: 4680 loop : 1.05 (0.10), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP Y 16 HIS 0.003 0.001 HIS M 30 PHE 0.010 0.002 PHE d 120 TYR 0.007 0.001 TYR X 123 ARG 0.005 0.000 ARG K 197 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1792 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1580 time to evaluate : 10.258 Fit side-chains REVERT: A 62 THR cc_start: 0.8784 (p) cc_final: 0.8497 (t) REVERT: A 238 ASP cc_start: 0.8207 (m-30) cc_final: 0.7980 (m-30) REVERT: B 62 THR cc_start: 0.8535 (p) cc_final: 0.8228 (t) REVERT: B 155 GLN cc_start: 0.8520 (mt0) cc_final: 0.8153 (mt0) REVERT: B 202 ASP cc_start: 0.7166 (OUTLIER) cc_final: 0.6914 (t0) REVERT: D 2 ASN cc_start: 0.7915 (p0) cc_final: 0.7545 (p0) REVERT: D 62 THR cc_start: 0.8728 (p) cc_final: 0.8497 (t) REVERT: D 155 GLN cc_start: 0.8428 (mt0) cc_final: 0.8023 (mt0) REVERT: D 265 HIS cc_start: 0.7117 (OUTLIER) cc_final: 0.6684 (m-70) REVERT: E 62 THR cc_start: 0.8773 (p) cc_final: 0.8501 (t) REVERT: E 238 ASP cc_start: 0.8243 (m-30) cc_final: 0.7949 (m-30) REVERT: F 1 MET cc_start: 0.6139 (mtm) cc_final: 0.4694 (tpt) REVERT: F 62 THR cc_start: 0.8811 (p) cc_final: 0.8543 (p) REVERT: F 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8134 (mt0) REVERT: G 2 ASN cc_start: 0.7913 (p0) cc_final: 0.7538 (p0) REVERT: G 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8077 (mt0) REVERT: G 265 HIS cc_start: 0.7091 (OUTLIER) cc_final: 0.6676 (m-70) REVERT: H 62 THR cc_start: 0.8510 (p) cc_final: 0.8209 (t) REVERT: H 155 GLN cc_start: 0.8421 (mt0) cc_final: 0.8095 (mt0) REVERT: H 202 ASP cc_start: 0.7179 (OUTLIER) cc_final: 0.6944 (t0) REVERT: J 62 THR cc_start: 0.8788 (p) cc_final: 0.8495 (t) REVERT: J 238 ASP cc_start: 0.7962 (m-30) cc_final: 0.7746 (m-30) REVERT: K 62 THR cc_start: 0.8805 (p) cc_final: 0.8541 (p) REVERT: K 155 GLN cc_start: 0.8529 (mt0) cc_final: 0.8205 (mt0) REVERT: L 62 THR cc_start: 0.8481 (p) cc_final: 0.8217 (t) REVERT: L 202 ASP cc_start: 0.7106 (OUTLIER) cc_final: 0.6841 (t0) REVERT: N 2 ASN cc_start: 0.7987 (p0) cc_final: 0.7606 (p0) REVERT: N 62 THR cc_start: 0.8740 (p) cc_final: 0.8515 (t) REVERT: N 155 GLN cc_start: 0.8429 (mt0) cc_final: 0.8017 (mt0) REVERT: N 265 HIS cc_start: 0.7098 (OUTLIER) cc_final: 0.6675 (m-70) REVERT: P 2 ASN cc_start: 0.8003 (p0) cc_final: 0.7623 (p0) REVERT: P 62 THR cc_start: 0.8740 (p) cc_final: 0.8519 (t) REVERT: P 155 GLN cc_start: 0.8431 (mt0) cc_final: 0.8092 (mt0) REVERT: P 265 HIS cc_start: 0.7125 (OUTLIER) cc_final: 0.6740 (m-70) REVERT: Q 62 THR cc_start: 0.8777 (p) cc_final: 0.8496 (t) REVERT: Q 238 ASP cc_start: 0.8251 (m-30) cc_final: 0.7918 (m-30) REVERT: R 62 THR cc_start: 0.8798 (p) cc_final: 0.8519 (p) REVERT: R 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8116 (mt0) REVERT: S 62 THR cc_start: 0.8486 (p) cc_final: 0.8205 (t) REVERT: S 202 ASP cc_start: 0.7106 (OUTLIER) cc_final: 0.6863 (t0) REVERT: T 62 THR cc_start: 0.8799 (p) cc_final: 0.8527 (p) REVERT: T 155 GLN cc_start: 0.8500 (mt0) cc_final: 0.8192 (mt0) REVERT: U 62 THR cc_start: 0.8765 (p) cc_final: 0.8482 (t) REVERT: U 238 ASP cc_start: 0.8248 (m-30) cc_final: 0.8003 (m-30) REVERT: V 2 ASN cc_start: 0.7923 (p0) cc_final: 0.7544 (p0) REVERT: V 62 THR cc_start: 0.8727 (p) cc_final: 0.8494 (t) REVERT: V 155 GLN cc_start: 0.8427 (mt0) cc_final: 0.8059 (mt0) REVERT: V 265 HIS cc_start: 0.7105 (OUTLIER) cc_final: 0.6680 (m-70) REVERT: W 109 LYS cc_start: 0.8814 (OUTLIER) cc_final: 0.8466 (tttt) REVERT: W 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8241 (mt0) REVERT: X 62 THR cc_start: 0.8566 (p) cc_final: 0.8259 (t) REVERT: X 202 ASP cc_start: 0.7182 (OUTLIER) cc_final: 0.6951 (t0) REVERT: Y 62 THR cc_start: 0.8796 (p) cc_final: 0.8499 (t) REVERT: Y 238 ASP cc_start: 0.8234 (m-30) cc_final: 0.7888 (m-30) REVERT: a 1 MET cc_start: 0.6462 (mtp) cc_final: 0.6261 (ttm) REVERT: a 62 THR cc_start: 0.8467 (p) cc_final: 0.8212 (t) REVERT: a 151 ASP cc_start: 0.6746 (OUTLIER) cc_final: 0.6513 (m-30) REVERT: a 202 ASP cc_start: 0.7095 (OUTLIER) cc_final: 0.6845 (t0) REVERT: b 155 GLN cc_start: 0.8468 (mt0) cc_final: 0.8150 (mt0) REVERT: c 2 ASN cc_start: 0.7996 (p0) cc_final: 0.7617 (p0) REVERT: c 62 THR cc_start: 0.8731 (p) cc_final: 0.8508 (t) REVERT: c 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8067 (mt0) REVERT: c 265 HIS cc_start: 0.7105 (OUTLIER) cc_final: 0.6688 (m-70) REVERT: d 62 THR cc_start: 0.8783 (p) cc_final: 0.8501 (t) REVERT: d 238 ASP cc_start: 0.8231 (m-30) cc_final: 0.8012 (m-30) REVERT: e 62 THR cc_start: 0.8801 (p) cc_final: 0.8529 (p) REVERT: e 155 GLN cc_start: 0.8462 (mt0) cc_final: 0.8149 (mt0) REVERT: f 62 THR cc_start: 0.8522 (p) cc_final: 0.8229 (t) REVERT: f 202 ASP cc_start: 0.7158 (OUTLIER) cc_final: 0.6927 (t0) REVERT: g 2 ASN cc_start: 0.7885 (p0) cc_final: 0.7520 (p0) REVERT: g 62 THR cc_start: 0.8699 (p) cc_final: 0.8485 (t) REVERT: g 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8077 (mt0) REVERT: g 265 HIS cc_start: 0.7130 (OUTLIER) cc_final: 0.6726 (m-70) REVERT: h 264 SER cc_start: 0.8749 (p) cc_final: 0.8508 (m) REVERT: i 2 ASN cc_start: 0.7911 (p0) cc_final: 0.7541 (p0) REVERT: i 62 THR cc_start: 0.8733 (p) cc_final: 0.8510 (t) REVERT: i 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8068 (mt0) REVERT: i 265 HIS cc_start: 0.7139 (OUTLIER) cc_final: 0.6729 (m-70) REVERT: j 264 SER cc_start: 0.8740 (p) cc_final: 0.8500 (m) REVERT: k 62 THR cc_start: 0.8527 (p) cc_final: 0.8231 (t) REVERT: k 155 GLN cc_start: 0.8429 (mt0) cc_final: 0.8103 (mt0) REVERT: k 202 ASP cc_start: 0.7160 (OUTLIER) cc_final: 0.6926 (t0) REVERT: l 62 THR cc_start: 0.8799 (p) cc_final: 0.8526 (p) REVERT: l 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8123 (mt0) REVERT: m 59 LYS cc_start: 0.8065 (tttm) cc_final: 0.7850 (tptm) REVERT: m 62 THR cc_start: 0.8781 (p) cc_final: 0.8497 (t) REVERT: m 238 ASP cc_start: 0.8218 (m-30) cc_final: 0.7986 (m-30) REVERT: n 264 SER cc_start: 0.8791 (OUTLIER) cc_final: 0.8580 (m) REVERT: o 62 THR cc_start: 0.8527 (p) cc_final: 0.8229 (t) REVERT: o 155 GLN cc_start: 0.8447 (mt0) cc_final: 0.8141 (mt0) REVERT: o 202 ASP cc_start: 0.7177 (OUTLIER) cc_final: 0.6940 (t0) REVERT: p 2 ASN cc_start: 0.7903 (p0) cc_final: 0.7536 (p0) REVERT: p 62 THR cc_start: 0.8731 (p) cc_final: 0.8507 (t) REVERT: p 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8109 (mt0) REVERT: p 265 HIS cc_start: 0.7092 (OUTLIER) cc_final: 0.6658 (m-70) REVERT: q 62 THR cc_start: 0.8730 (p) cc_final: 0.8451 (t) REVERT: r 62 THR cc_start: 0.8811 (p) cc_final: 0.8548 (p) REVERT: r 155 GLN cc_start: 0.8532 (mt0) cc_final: 0.8239 (mt0) REVERT: s 62 THR cc_start: 0.8611 (p) cc_final: 0.8317 (t) REVERT: s 155 GLN cc_start: 0.8376 (mt0) cc_final: 0.8058 (mt0) REVERT: s 202 ASP cc_start: 0.7157 (OUTLIER) cc_final: 0.6916 (t0) REVERT: t 1 MET cc_start: 0.6117 (mtm) cc_final: 0.4676 (tpt) REVERT: t 62 THR cc_start: 0.8805 (p) cc_final: 0.8535 (p) REVERT: t 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8125 (mt0) REVERT: u 109 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8564 (ttmt) REVERT: v 2 ASN cc_start: 0.7911 (p0) cc_final: 0.7539 (p0) REVERT: v 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8090 (mt0) REVERT: v 265 HIS cc_start: 0.7075 (OUTLIER) cc_final: 0.6647 (m-70) REVERT: w 62 THR cc_start: 0.8777 (p) cc_final: 0.8497 (t) REVERT: w 238 ASP cc_start: 0.8210 (m-30) cc_final: 0.8001 (m-30) REVERT: x 109 LYS cc_start: 0.8849 (OUTLIER) cc_final: 0.8567 (ttmt) REVERT: y 62 THR cc_start: 0.8508 (p) cc_final: 0.8212 (t) REVERT: y 155 GLN cc_start: 0.8416 (mt0) cc_final: 0.8097 (mt0) REVERT: y 202 ASP cc_start: 0.7189 (OUTLIER) cc_final: 0.6955 (t0) REVERT: z 2 ASN cc_start: 0.7984 (p0) cc_final: 0.7596 (p0) REVERT: z 155 GLN cc_start: 0.8455 (mt0) cc_final: 0.8102 (mt0) REVERT: z 265 HIS cc_start: 0.7102 (OUTLIER) cc_final: 0.6676 (m-70) REVERT: 0 62 THR cc_start: 0.8787 (p) cc_final: 0.8499 (t) REVERT: 0 238 ASP cc_start: 0.7930 (m-30) cc_final: 0.7723 (m-30) REVERT: 1 1 MET cc_start: 0.6129 (mtm) cc_final: 0.4690 (tpt) REVERT: 1 62 THR cc_start: 0.8809 (p) cc_final: 0.8546 (p) REVERT: 1 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8128 (mt0) REVERT: 2 62 THR cc_start: 0.8773 (p) cc_final: 0.8484 (t) REVERT: 2 238 ASP cc_start: 0.8235 (m-30) cc_final: 0.7991 (m-30) REVERT: 3 2 ASN cc_start: 0.7987 (p0) cc_final: 0.7604 (p0) REVERT: 3 62 THR cc_start: 0.8719 (p) cc_final: 0.8496 (t) REVERT: 3 155 GLN cc_start: 0.8431 (mt0) cc_final: 0.8065 (mt0) REVERT: 3 265 HIS cc_start: 0.7119 (OUTLIER) cc_final: 0.6700 (m-70) REVERT: 4 109 LYS cc_start: 0.8818 (OUTLIER) cc_final: 0.8467 (tttt) REVERT: 5 62 THR cc_start: 0.8491 (p) cc_final: 0.8208 (t) REVERT: 5 151 ASP cc_start: 0.6723 (OUTLIER) cc_final: 0.6521 (m-30) REVERT: 5 202 ASP cc_start: 0.7099 (OUTLIER) cc_final: 0.6851 (t0) REVERT: 6 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8108 (mt0) REVERT: 7 1 MET cc_start: 0.6118 (mtm) cc_final: 0.4676 (tpt) REVERT: 7 62 THR cc_start: 0.8787 (p) cc_final: 0.8508 (p) REVERT: 7 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8140 (mt0) outliers start: 212 outliers final: 103 residues processed: 1607 average time/residue: 1.9134 time to fit residues: 4277.6921 Evaluate side-chains 1627 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1493 time to evaluate : 10.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 202 ASP Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 202 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 202 ASP Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 21 LEU Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 202 ASP Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 202 ASP Chi-restraints excluded: chain K residue 28 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 202 ASP Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 202 ASP Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 202 ASP Chi-restraints excluded: chain T residue 28 LYS Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 109 LYS Chi-restraints excluded: chain W residue 202 ASP Chi-restraints excluded: chain W residue 264 SER Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 202 ASP Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain a residue 21 LEU Chi-restraints excluded: chain a residue 151 ASP Chi-restraints excluded: chain a residue 202 ASP Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 202 ASP Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain f residue 21 LEU Chi-restraints excluded: chain f residue 202 ASP Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 202 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 210 ASP Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 202 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 202 ASP Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 202 ASP Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 202 ASP Chi-restraints excluded: chain n residue 264 SER Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 202 ASP Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 202 ASP Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 202 ASP Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 151 ASP Chi-restraints excluded: chain u residue 202 ASP Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 202 ASP Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 202 ASP Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 202 ASP Chi-restraints excluded: chain z residue 210 ASP Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 202 ASP Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 151 ASP Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 202 ASP Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 202 ASP Chi-restraints excluded: chain 5 residue 21 LEU Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 151 ASP Chi-restraints excluded: chain 5 residue 202 ASP Chi-restraints excluded: chain 6 residue 28 LYS Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 151 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 5.9990 chunk 439 optimal weight: 8.9990 chunk 1179 optimal weight: 9.9990 chunk 964 optimal weight: 0.8980 chunk 390 optimal weight: 10.0000 chunk 1419 optimal weight: 0.8980 chunk 1533 optimal weight: 9.9990 chunk 1263 optimal weight: 0.7980 chunk 1407 optimal weight: 6.9990 chunk 483 optimal weight: 7.9990 chunk 1138 optimal weight: 5.9990 overall best weight: 2.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 GLN C 225 GLN E 225 GLN I 225 GLN J 225 GLN L 155 GLN M 225 GLN O 225 GLN Q 225 GLN S 155 GLN W 225 GLN X 155 GLN Y 225 GLN Z 225 GLN a 155 GLN d 225 GLN f 155 GLN h 225 GLN j 225 GLN m 225 GLN n 225 GLN q 225 GLN u 225 GLN w 225 GLN x 225 GLN 0 225 GLN 4 225 GLN 5 155 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8524 moved from start: 0.1784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 124440 Z= 0.285 Angle : 0.514 5.847 169680 Z= 0.266 Chirality : 0.043 0.143 19800 Planarity : 0.004 0.033 22200 Dihedral : 4.165 18.411 17460 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 4.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 2.19 % Allowed : 14.44 % Favored : 83.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.07), residues: 15780 helix: 1.75 (0.07), residues: 5400 sheet: 0.65 (0.08), residues: 4680 loop : 1.05 (0.09), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP P 16 HIS 0.003 0.001 HIS W 237 PHE 0.015 0.002 PHE X 120 TYR 0.010 0.001 TYR E 123 ARG 0.004 0.001 ARG q 54 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1789 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 1502 time to evaluate : 10.421 Fit side-chains REVERT: A 62 THR cc_start: 0.8775 (p) cc_final: 0.8453 (t) REVERT: A 192 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.7534 (ttm170) REVERT: A 238 ASP cc_start: 0.8286 (m-30) cc_final: 0.7985 (m-30) REVERT: B 62 THR cc_start: 0.8606 (p) cc_final: 0.8248 (t) REVERT: B 155 GLN cc_start: 0.8491 (mt0) cc_final: 0.8102 (mt0) REVERT: B 200 ASP cc_start: 0.7616 (OUTLIER) cc_final: 0.6983 (p0) REVERT: C 109 LYS cc_start: 0.8855 (OUTLIER) cc_final: 0.8566 (ttmt) REVERT: C 192 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7525 (ttm110) REVERT: D 2 ASN cc_start: 0.7950 (p0) cc_final: 0.7590 (p0) REVERT: D 62 THR cc_start: 0.8716 (p) cc_final: 0.8438 (t) REVERT: D 155 GLN cc_start: 0.8429 (mt0) cc_final: 0.8061 (mt0) REVERT: D 265 HIS cc_start: 0.7176 (OUTLIER) cc_final: 0.6735 (m-70) REVERT: E 62 THR cc_start: 0.8775 (p) cc_final: 0.8457 (t) REVERT: E 192 ARG cc_start: 0.7938 (OUTLIER) cc_final: 0.7501 (ttm170) REVERT: E 238 ASP cc_start: 0.8299 (m-30) cc_final: 0.7994 (m-30) REVERT: F 62 THR cc_start: 0.8837 (p) cc_final: 0.8577 (p) REVERT: F 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8132 (mt0) REVERT: G 2 ASN cc_start: 0.7944 (p0) cc_final: 0.7588 (p0) REVERT: G 155 GLN cc_start: 0.8452 (mt0) cc_final: 0.8104 (mt0) REVERT: G 265 HIS cc_start: 0.7182 (OUTLIER) cc_final: 0.6756 (m-70) REVERT: H 62 THR cc_start: 0.8621 (p) cc_final: 0.8247 (t) REVERT: H 155 GLN cc_start: 0.8492 (mt0) cc_final: 0.8287 (mt0) REVERT: H 200 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.6943 (p0) REVERT: I 109 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8569 (ttmt) REVERT: I 192 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7507 (ttm110) REVERT: J 62 THR cc_start: 0.8777 (p) cc_final: 0.8455 (t) REVERT: J 192 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.7498 (ttm170) REVERT: K 62 THR cc_start: 0.8842 (p) cc_final: 0.8577 (p) REVERT: K 124 SER cc_start: 0.8898 (p) cc_final: 0.8498 (t) REVERT: K 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8117 (mt0) REVERT: L 62 THR cc_start: 0.8606 (p) cc_final: 0.8246 (t) REVERT: L 200 ASP cc_start: 0.7592 (OUTLIER) cc_final: 0.6942 (p0) REVERT: M 109 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8552 (ttmt) REVERT: M 192 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7518 (ttm110) REVERT: N 2 ASN cc_start: 0.7946 (p0) cc_final: 0.7590 (p0) REVERT: N 62 THR cc_start: 0.8715 (p) cc_final: 0.8437 (t) REVERT: N 155 GLN cc_start: 0.8432 (mt0) cc_final: 0.8064 (mt0) REVERT: N 265 HIS cc_start: 0.7206 (OUTLIER) cc_final: 0.6759 (m-70) REVERT: O 109 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8568 (ttmt) REVERT: O 192 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7515 (ttm110) REVERT: P 2 ASN cc_start: 0.7954 (p0) cc_final: 0.7598 (p0) REVERT: P 62 THR cc_start: 0.8719 (p) cc_final: 0.8441 (t) REVERT: P 155 GLN cc_start: 0.8426 (mt0) cc_final: 0.8055 (mt0) REVERT: P 265 HIS cc_start: 0.7185 (OUTLIER) cc_final: 0.6755 (m-70) REVERT: Q 62 THR cc_start: 0.8773 (p) cc_final: 0.8454 (t) REVERT: Q 192 ARG cc_start: 0.7971 (OUTLIER) cc_final: 0.7532 (ttm170) REVERT: Q 238 ASP cc_start: 0.8298 (m-30) cc_final: 0.7991 (m-30) REVERT: R 62 THR cc_start: 0.8826 (p) cc_final: 0.8559 (p) REVERT: R 124 SER cc_start: 0.8908 (p) cc_final: 0.8504 (t) REVERT: R 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8124 (mt0) REVERT: S 62 THR cc_start: 0.8599 (p) cc_final: 0.8224 (t) REVERT: S 200 ASP cc_start: 0.7600 (OUTLIER) cc_final: 0.6947 (p0) REVERT: T 62 THR cc_start: 0.8828 (p) cc_final: 0.8561 (p) REVERT: T 155 GLN cc_start: 0.8435 (mt0) cc_final: 0.8124 (mt0) REVERT: U 62 THR cc_start: 0.8761 (p) cc_final: 0.8449 (t) REVERT: U 192 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7483 (ttm170) REVERT: U 238 ASP cc_start: 0.8294 (m-30) cc_final: 0.7990 (m-30) REVERT: V 1 MET cc_start: 0.6139 (mtm) cc_final: 0.5836 (ttm) REVERT: V 2 ASN cc_start: 0.7941 (p0) cc_final: 0.7577 (p0) REVERT: V 62 THR cc_start: 0.8714 (p) cc_final: 0.8433 (t) REVERT: V 155 GLN cc_start: 0.8449 (mt0) cc_final: 0.8102 (mt0) REVERT: V 265 HIS cc_start: 0.7166 (OUTLIER) cc_final: 0.6721 (m-70) REVERT: W 1 MET cc_start: 0.5714 (OUTLIER) cc_final: 0.5322 (ttm) REVERT: W 109 LYS cc_start: 0.8826 (OUTLIER) cc_final: 0.8512 (tttt) REVERT: W 155 GLN cc_start: 0.8473 (mt0) cc_final: 0.8268 (mt0) REVERT: W 192 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7500 (ttm110) REVERT: X 62 THR cc_start: 0.8585 (p) cc_final: 0.8226 (t) REVERT: X 200 ASP cc_start: 0.7627 (OUTLIER) cc_final: 0.6997 (p0) REVERT: Y 62 THR cc_start: 0.8781 (p) cc_final: 0.8455 (t) REVERT: Y 192 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7513 (ttm170) REVERT: Y 238 ASP cc_start: 0.8298 (m-30) cc_final: 0.7986 (m-30) REVERT: Z 109 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8564 (ttmt) REVERT: Z 192 ARG cc_start: 0.8118 (OUTLIER) cc_final: 0.7503 (ttm110) REVERT: a 62 THR cc_start: 0.8602 (p) cc_final: 0.8219 (t) REVERT: a 200 ASP cc_start: 0.7573 (OUTLIER) cc_final: 0.6931 (p0) REVERT: b 62 THR cc_start: 0.8829 (p) cc_final: 0.8555 (p) REVERT: b 124 SER cc_start: 0.8903 (p) cc_final: 0.8500 (t) REVERT: b 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8126 (mt0) REVERT: c 2 ASN cc_start: 0.7934 (p0) cc_final: 0.7583 (p0) REVERT: c 62 THR cc_start: 0.8716 (p) cc_final: 0.8440 (t) REVERT: c 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8106 (mt0) REVERT: c 265 HIS cc_start: 0.7197 (OUTLIER) cc_final: 0.6765 (m-70) REVERT: d 62 THR cc_start: 0.8776 (p) cc_final: 0.8456 (t) REVERT: d 192 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.7532 (ttm170) REVERT: d 238 ASP cc_start: 0.8284 (m-30) cc_final: 0.7992 (m-30) REVERT: e 62 THR cc_start: 0.8829 (p) cc_final: 0.8560 (p) REVERT: e 124 SER cc_start: 0.8904 (p) cc_final: 0.8499 (t) REVERT: e 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8124 (mt0) REVERT: f 62 THR cc_start: 0.8607 (p) cc_final: 0.8250 (t) REVERT: f 200 ASP cc_start: 0.7594 (OUTLIER) cc_final: 0.6947 (p0) REVERT: g 2 ASN cc_start: 0.7948 (p0) cc_final: 0.7593 (p0) REVERT: g 62 THR cc_start: 0.8711 (p) cc_final: 0.8437 (t) REVERT: g 155 GLN cc_start: 0.8450 (mt0) cc_final: 0.8110 (mt0) REVERT: g 265 HIS cc_start: 0.7189 (OUTLIER) cc_final: 0.6767 (m-70) REVERT: h 109 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8568 (ttmt) REVERT: h 192 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7513 (ttm110) REVERT: i 2 ASN cc_start: 0.7973 (p0) cc_final: 0.7602 (p0) REVERT: i 62 THR cc_start: 0.8717 (p) cc_final: 0.8446 (t) REVERT: i 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8105 (mt0) REVERT: i 265 HIS cc_start: 0.7190 (OUTLIER) cc_final: 0.6768 (m-70) REVERT: j 109 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8568 (ttmt) REVERT: j 192 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7527 (ttm110) REVERT: k 62 THR cc_start: 0.8608 (p) cc_final: 0.8249 (t) REVERT: k 155 GLN cc_start: 0.8495 (mt0) cc_final: 0.8142 (mt0) REVERT: k 192 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.7703 (ttm170) REVERT: k 200 ASP cc_start: 0.7608 (OUTLIER) cc_final: 0.6974 (p0) REVERT: l 62 THR cc_start: 0.8823 (p) cc_final: 0.8562 (p) REVERT: l 124 SER cc_start: 0.8905 (p) cc_final: 0.8499 (t) REVERT: l 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8121 (mt0) REVERT: m 62 THR cc_start: 0.8777 (p) cc_final: 0.8457 (t) REVERT: m 238 ASP cc_start: 0.8285 (m-30) cc_final: 0.7991 (m-30) REVERT: n 109 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8566 (ttmt) REVERT: o 62 THR cc_start: 0.8607 (p) cc_final: 0.8246 (t) REVERT: o 155 GLN cc_start: 0.8522 (mt0) cc_final: 0.8321 (mt0) REVERT: o 200 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.6996 (p0) REVERT: o 202 ASP cc_start: 0.7226 (OUTLIER) cc_final: 0.7020 (t0) REVERT: p 2 ASN cc_start: 0.7973 (p0) cc_final: 0.7602 (p0) REVERT: p 62 THR cc_start: 0.8715 (p) cc_final: 0.8443 (t) REVERT: p 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8089 (mt0) REVERT: p 265 HIS cc_start: 0.7206 (OUTLIER) cc_final: 0.6763 (m-70) REVERT: q 62 THR cc_start: 0.8796 (p) cc_final: 0.8470 (t) REVERT: q 192 ARG cc_start: 0.7923 (OUTLIER) cc_final: 0.7488 (ttm170) REVERT: r 62 THR cc_start: 0.8840 (p) cc_final: 0.8579 (p) REVERT: r 124 SER cc_start: 0.8896 (p) cc_final: 0.8495 (t) REVERT: r 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8126 (mt0) REVERT: s 62 THR cc_start: 0.8607 (p) cc_final: 0.8244 (t) REVERT: s 155 GLN cc_start: 0.8496 (mt0) cc_final: 0.8145 (mt0) REVERT: s 200 ASP cc_start: 0.7584 (OUTLIER) cc_final: 0.6928 (p0) REVERT: t 62 THR cc_start: 0.8836 (p) cc_final: 0.8576 (p) REVERT: t 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8122 (mt0) REVERT: u 109 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8597 (ttmt) REVERT: u 192 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7545 (ttm110) REVERT: v 2 ASN cc_start: 0.7946 (p0) cc_final: 0.7591 (p0) REVERT: v 155 GLN cc_start: 0.8455 (mt0) cc_final: 0.8102 (mt0) REVERT: v 265 HIS cc_start: 0.7162 (OUTLIER) cc_final: 0.6752 (m-70) REVERT: w 62 THR cc_start: 0.8772 (p) cc_final: 0.8452 (t) REVERT: w 192 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7499 (ttm170) REVERT: w 238 ASP cc_start: 0.8288 (m-30) cc_final: 0.7992 (m-30) REVERT: x 109 LYS cc_start: 0.8877 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: x 192 ARG cc_start: 0.8153 (OUTLIER) cc_final: 0.7533 (ttm110) REVERT: y 62 THR cc_start: 0.8588 (p) cc_final: 0.8231 (t) REVERT: y 155 GLN cc_start: 0.8494 (mt0) cc_final: 0.8144 (mt0) REVERT: y 200 ASP cc_start: 0.7612 (OUTLIER) cc_final: 0.6961 (p0) REVERT: z 2 ASN cc_start: 0.7931 (p0) cc_final: 0.7579 (p0) REVERT: z 155 GLN cc_start: 0.8451 (mt0) cc_final: 0.8100 (mt0) REVERT: z 265 HIS cc_start: 0.7168 (OUTLIER) cc_final: 0.6760 (m-70) REVERT: 0 62 THR cc_start: 0.8781 (p) cc_final: 0.8455 (t) REVERT: 0 192 ARG cc_start: 0.7949 (OUTLIER) cc_final: 0.7505 (ttm170) REVERT: 1 62 THR cc_start: 0.8835 (p) cc_final: 0.8573 (p) REVERT: 1 155 GLN cc_start: 0.8435 (mt0) cc_final: 0.8151 (mt0) REVERT: 2 62 THR cc_start: 0.8765 (p) cc_final: 0.8449 (t) REVERT: 2 192 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7491 (ttm170) REVERT: 2 238 ASP cc_start: 0.8291 (m-30) cc_final: 0.7985 (m-30) REVERT: 3 1 MET cc_start: 0.6147 (mtm) cc_final: 0.5843 (ttm) REVERT: 3 2 ASN cc_start: 0.7938 (p0) cc_final: 0.7578 (p0) REVERT: 3 62 THR cc_start: 0.8715 (p) cc_final: 0.8435 (t) REVERT: 3 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8099 (mt0) REVERT: 3 265 HIS cc_start: 0.7176 (OUTLIER) cc_final: 0.6746 (m-70) REVERT: 4 109 LYS cc_start: 0.8827 (OUTLIER) cc_final: 0.8513 (tttt) REVERT: 4 192 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.7519 (ttm110) REVERT: 5 62 THR cc_start: 0.8599 (p) cc_final: 0.8225 (t) REVERT: 6 62 THR cc_start: 0.8809 (p) cc_final: 0.8546 (p) REVERT: 6 124 SER cc_start: 0.8906 (p) cc_final: 0.8503 (t) REVERT: 6 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8144 (mt0) REVERT: 7 62 THR cc_start: 0.8815 (p) cc_final: 0.8554 (p) REVERT: 7 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8144 (mt0) outliers start: 287 outliers final: 129 residues processed: 1610 average time/residue: 1.9261 time to fit residues: 4298.8169 Evaluate side-chains 1590 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1401 time to evaluate : 10.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 200 ASP Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 109 LYS Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 202 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 21 LEU Chi-restraints excluded: chain H residue 200 ASP Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 202 ASP Chi-restraints excluded: chain I residue 264 SER Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 200 ASP Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain S residue 200 ASP Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 109 LYS Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 202 ASP Chi-restraints excluded: chain W residue 264 SER Chi-restraints excluded: chain X residue 200 ASP Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain a residue 21 LEU Chi-restraints excluded: chain a residue 200 ASP Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 28 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain f residue 200 ASP Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 202 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 210 ASP Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 202 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 200 ASP Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 109 LYS Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 202 ASP Chi-restraints excluded: chain n residue 264 SER Chi-restraints excluded: chain n residue 265 HIS Chi-restraints excluded: chain o residue 200 ASP Chi-restraints excluded: chain o residue 202 ASP Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 200 ASP Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 151 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 202 ASP Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 202 ASP Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 200 ASP Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 210 ASP Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 110 LYS Chi-restraints excluded: chain 1 residue 151 ASP Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 202 ASP Chi-restraints excluded: chain 5 residue 21 LEU Chi-restraints excluded: chain 5 residue 83 THR Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 110 LYS Chi-restraints excluded: chain 7 residue 151 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 3.9990 chunk 1067 optimal weight: 20.0000 chunk 736 optimal weight: 7.9990 chunk 157 optimal weight: 6.9990 chunk 677 optimal weight: 2.9990 chunk 952 optimal weight: 7.9990 chunk 1424 optimal weight: 1.9990 chunk 1507 optimal weight: 0.9980 chunk 744 optimal weight: 8.9990 chunk 1349 optimal weight: 1.9990 chunk 406 optimal weight: 0.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 GLN C 225 GLN D 196 ASN E 225 GLN I 225 GLN J 225 GLN M 225 GLN O 225 GLN Q 225 GLN S 155 GLN W 225 GLN Y 225 GLN Z 225 GLN d 225 GLN f 155 GLN h 225 GLN j 225 GLN m 225 GLN n 225 GLN p 196 ASN q 225 GLN u 225 GLN w 225 GLN x 225 GLN 0 225 GLN 4 225 GLN 5 155 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8501 moved from start: 0.1840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 124440 Z= 0.193 Angle : 0.460 4.642 169680 Z= 0.237 Chirality : 0.040 0.135 19800 Planarity : 0.003 0.030 22200 Dihedral : 3.950 17.790 17460 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 5.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 2.46 % Allowed : 15.15 % Favored : 82.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.91 (0.07), residues: 15780 helix: 1.92 (0.07), residues: 5400 sheet: 1.03 (0.08), residues: 4320 loop : 1.03 (0.09), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP w 16 HIS 0.003 0.001 HIS X 237 PHE 0.011 0.001 PHE X 120 TYR 0.006 0.001 TYR w 123 ARG 0.003 0.000 ARG q 54 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 1471 time to evaluate : 10.306 Fit side-chains REVERT: A 62 THR cc_start: 0.8777 (p) cc_final: 0.8460 (t) REVERT: A 192 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7502 (ttm170) REVERT: A 238 ASP cc_start: 0.8194 (m-30) cc_final: 0.7952 (m-30) REVERT: B 62 THR cc_start: 0.8625 (p) cc_final: 0.8247 (t) REVERT: B 155 GLN cc_start: 0.8460 (mt0) cc_final: 0.8067 (mt0) REVERT: B 192 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7672 (ttm170) REVERT: C 109 LYS cc_start: 0.8825 (OUTLIER) cc_final: 0.8527 (ttmt) REVERT: C 192 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7543 (ttm110) REVERT: D 2 ASN cc_start: 0.7970 (p0) cc_final: 0.7597 (p0) REVERT: D 62 THR cc_start: 0.8724 (p) cc_final: 0.8444 (t) REVERT: D 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8061 (mt0) REVERT: D 189 TYR cc_start: 0.7186 (m-80) cc_final: 0.6885 (m-80) REVERT: D 265 HIS cc_start: 0.7173 (OUTLIER) cc_final: 0.6720 (m-70) REVERT: E 62 THR cc_start: 0.8776 (p) cc_final: 0.8468 (t) REVERT: E 192 ARG cc_start: 0.7943 (OUTLIER) cc_final: 0.7501 (ttm170) REVERT: E 238 ASP cc_start: 0.8228 (m-30) cc_final: 0.7958 (m-30) REVERT: F 62 THR cc_start: 0.8846 (p) cc_final: 0.8580 (p) REVERT: F 124 SER cc_start: 0.8881 (p) cc_final: 0.8502 (t) REVERT: F 155 GLN cc_start: 0.8458 (mt0) cc_final: 0.8157 (mt0) REVERT: G 2 ASN cc_start: 0.7970 (p0) cc_final: 0.7598 (p0) REVERT: G 155 GLN cc_start: 0.8403 (mt0) cc_final: 0.8031 (mt0) REVERT: G 265 HIS cc_start: 0.7185 (OUTLIER) cc_final: 0.6738 (m-70) REVERT: H 2 ASN cc_start: 0.7980 (p0) cc_final: 0.7632 (p0) REVERT: H 62 THR cc_start: 0.8627 (p) cc_final: 0.8247 (t) REVERT: H 155 GLN cc_start: 0.8393 (mt0) cc_final: 0.8064 (mt0) REVERT: H 192 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7662 (ttm170) REVERT: I 109 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8539 (ttmt) REVERT: I 192 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7525 (ttm110) REVERT: J 62 THR cc_start: 0.8779 (p) cc_final: 0.8462 (t) REVERT: J 192 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7495 (ttm170) REVERT: K 62 THR cc_start: 0.8864 (p) cc_final: 0.8594 (p) REVERT: K 124 SER cc_start: 0.8882 (p) cc_final: 0.8508 (t) REVERT: K 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8130 (mt0) REVERT: L 2 ASN cc_start: 0.7972 (p0) cc_final: 0.7624 (p0) REVERT: L 62 THR cc_start: 0.8626 (p) cc_final: 0.8245 (t) REVERT: L 192 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7675 (ttm170) REVERT: M 109 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8523 (ttmt) REVERT: M 192 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7527 (ttm110) REVERT: N 2 ASN cc_start: 0.8010 (p0) cc_final: 0.7628 (p0) REVERT: N 62 THR cc_start: 0.8725 (p) cc_final: 0.8446 (t) REVERT: N 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8064 (mt0) REVERT: N 215 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8758 (pp) REVERT: N 265 HIS cc_start: 0.7177 (OUTLIER) cc_final: 0.6720 (m-70) REVERT: O 109 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8539 (ttmt) REVERT: O 192 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7528 (ttm110) REVERT: P 1 MET cc_start: 0.5779 (mtm) cc_final: 0.5539 (ttm) REVERT: P 2 ASN cc_start: 0.8011 (p0) cc_final: 0.7629 (p0) REVERT: P 62 THR cc_start: 0.8727 (p) cc_final: 0.8446 (t) REVERT: P 155 GLN cc_start: 0.8418 (mt0) cc_final: 0.8044 (mt0) REVERT: P 265 HIS cc_start: 0.7187 (OUTLIER) cc_final: 0.6739 (m-70) REVERT: Q 62 THR cc_start: 0.8775 (p) cc_final: 0.8465 (t) REVERT: Q 192 ARG cc_start: 0.7947 (OUTLIER) cc_final: 0.7500 (ttm170) REVERT: Q 238 ASP cc_start: 0.8227 (m-30) cc_final: 0.7952 (m-30) REVERT: R 62 THR cc_start: 0.8843 (p) cc_final: 0.8571 (p) REVERT: R 124 SER cc_start: 0.8886 (p) cc_final: 0.8508 (t) REVERT: R 155 GLN cc_start: 0.8455 (mt0) cc_final: 0.8166 (mt0) REVERT: S 2 ASN cc_start: 0.7980 (p0) cc_final: 0.7634 (p0) REVERT: S 62 THR cc_start: 0.8602 (p) cc_final: 0.8227 (t) REVERT: S 192 ARG cc_start: 0.8174 (OUTLIER) cc_final: 0.7685 (ttm170) REVERT: T 62 THR cc_start: 0.8843 (p) cc_final: 0.8577 (p) REVERT: T 155 GLN cc_start: 0.8435 (mt0) cc_final: 0.8144 (mt0) REVERT: U 62 THR cc_start: 0.8767 (p) cc_final: 0.8461 (t) REVERT: U 192 ARG cc_start: 0.7936 (OUTLIER) cc_final: 0.7467 (ttm170) REVERT: U 238 ASP cc_start: 0.8211 (m-30) cc_final: 0.7967 (m-30) REVERT: V 1 MET cc_start: 0.5796 (mtm) cc_final: 0.5567 (ttm) REVERT: V 2 ASN cc_start: 0.8007 (p0) cc_final: 0.7623 (p0) REVERT: V 62 THR cc_start: 0.8721 (p) cc_final: 0.8441 (t) REVERT: V 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8087 (mt0) REVERT: V 189 TYR cc_start: 0.7216 (m-80) cc_final: 0.6921 (m-80) REVERT: V 265 HIS cc_start: 0.7179 (OUTLIER) cc_final: 0.6725 (m-70) REVERT: W 1 MET cc_start: 0.5622 (OUTLIER) cc_final: 0.5205 (ttm) REVERT: W 109 LYS cc_start: 0.8771 (OUTLIER) cc_final: 0.8451 (tttt) REVERT: W 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8265 (mt0) REVERT: W 192 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7526 (ttm110) REVERT: X 2 ASN cc_start: 0.7975 (p0) cc_final: 0.7613 (p0) REVERT: X 62 THR cc_start: 0.8623 (p) cc_final: 0.8245 (t) REVERT: X 192 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7695 (ttm170) REVERT: Y 62 THR cc_start: 0.8776 (p) cc_final: 0.8460 (t) REVERT: Y 192 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7495 (ttm170) REVERT: Y 238 ASP cc_start: 0.8237 (m-30) cc_final: 0.7893 (m-30) REVERT: Z 109 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8534 (ttmt) REVERT: Z 192 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7531 (ttm110) REVERT: Z 264 SER cc_start: 0.8725 (p) cc_final: 0.8490 (m) REVERT: a 62 THR cc_start: 0.8621 (p) cc_final: 0.8244 (t) REVERT: a 151 ASP cc_start: 0.6793 (m-30) cc_final: 0.6590 (m-30) REVERT: a 192 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7689 (ttm170) REVERT: b 62 THR cc_start: 0.8840 (p) cc_final: 0.8567 (p) REVERT: b 124 SER cc_start: 0.8881 (p) cc_final: 0.8504 (t) REVERT: b 155 GLN cc_start: 0.8453 (mt0) cc_final: 0.8169 (mt0) REVERT: c 2 ASN cc_start: 0.8003 (p0) cc_final: 0.7623 (p0) REVERT: c 62 THR cc_start: 0.8721 (p) cc_final: 0.8447 (t) REVERT: c 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8095 (mt0) REVERT: c 265 HIS cc_start: 0.7195 (OUTLIER) cc_final: 0.6745 (m-70) REVERT: d 62 THR cc_start: 0.8776 (p) cc_final: 0.8466 (t) REVERT: d 192 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7491 (ttm170) REVERT: d 238 ASP cc_start: 0.8198 (m-30) cc_final: 0.7955 (m-30) REVERT: e 62 THR cc_start: 0.8850 (p) cc_final: 0.8584 (p) REVERT: e 124 SER cc_start: 0.8882 (p) cc_final: 0.8508 (t) REVERT: e 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8138 (mt0) REVERT: f 2 ASN cc_start: 0.7966 (p0) cc_final: 0.7623 (p0) REVERT: f 62 THR cc_start: 0.8628 (p) cc_final: 0.8248 (t) REVERT: f 192 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.7663 (ttm170) REVERT: f 215 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8928 (pp) REVERT: g 2 ASN cc_start: 0.7970 (p0) cc_final: 0.7604 (p0) REVERT: g 62 THR cc_start: 0.8717 (p) cc_final: 0.8444 (t) REVERT: g 155 GLN cc_start: 0.8448 (mt0) cc_final: 0.8106 (mt0) REVERT: g 215 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8762 (pp) REVERT: g 265 HIS cc_start: 0.7190 (OUTLIER) cc_final: 0.6744 (m-70) REVERT: h 109 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8543 (ttmt) REVERT: h 192 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7526 (ttm110) REVERT: i 2 ASN cc_start: 0.7971 (p0) cc_final: 0.7602 (p0) REVERT: i 62 THR cc_start: 0.8724 (p) cc_final: 0.8451 (t) REVERT: i 155 GLN cc_start: 0.8458 (mt0) cc_final: 0.8102 (mt0) REVERT: i 215 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8760 (pp) REVERT: i 265 HIS cc_start: 0.7190 (OUTLIER) cc_final: 0.6741 (m-70) REVERT: j 109 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8538 (ttmt) REVERT: j 192 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7536 (ttm110) REVERT: k 2 ASN cc_start: 0.7980 (p0) cc_final: 0.7630 (p0) REVERT: k 62 THR cc_start: 0.8631 (p) cc_final: 0.8250 (t) REVERT: k 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8116 (mt0) REVERT: k 192 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7681 (ttm170) REVERT: l 62 THR cc_start: 0.8843 (p) cc_final: 0.8572 (p) REVERT: l 124 SER cc_start: 0.8884 (p) cc_final: 0.8507 (t) REVERT: l 155 GLN cc_start: 0.8451 (mt0) cc_final: 0.8164 (mt0) REVERT: m 62 THR cc_start: 0.8779 (p) cc_final: 0.8467 (t) REVERT: m 192 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7486 (ttm170) REVERT: m 238 ASP cc_start: 0.8205 (m-30) cc_final: 0.7965 (m-30) REVERT: n 109 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8535 (ttmt) REVERT: o 62 THR cc_start: 0.8629 (p) cc_final: 0.8249 (t) REVERT: o 192 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.7666 (ttm170) REVERT: o 197 ARG cc_start: 0.7065 (OUTLIER) cc_final: 0.6807 (mtm-85) REVERT: o 215 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8924 (pp) REVERT: p 2 ASN cc_start: 0.7974 (p0) cc_final: 0.7606 (p0) REVERT: p 62 THR cc_start: 0.8723 (p) cc_final: 0.8448 (t) REVERT: p 155 GLN cc_start: 0.8432 (mt0) cc_final: 0.8077 (mt0) REVERT: p 189 TYR cc_start: 0.7193 (m-80) cc_final: 0.6875 (m-80) REVERT: p 215 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8764 (pp) REVERT: p 265 HIS cc_start: 0.7200 (OUTLIER) cc_final: 0.6747 (m-70) REVERT: q 62 THR cc_start: 0.8795 (p) cc_final: 0.8477 (t) REVERT: q 192 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7466 (ttm170) REVERT: r 62 THR cc_start: 0.8861 (p) cc_final: 0.8598 (p) REVERT: r 124 SER cc_start: 0.8879 (p) cc_final: 0.8503 (t) REVERT: r 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8111 (mt0) REVERT: s 2 ASN cc_start: 0.7965 (p0) cc_final: 0.7623 (p0) REVERT: s 62 THR cc_start: 0.8628 (p) cc_final: 0.8245 (t) REVERT: s 155 GLN cc_start: 0.8393 (mt0) cc_final: 0.8065 (mt0) REVERT: s 192 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7678 (ttm170) REVERT: t 62 THR cc_start: 0.8844 (p) cc_final: 0.8581 (p) REVERT: t 124 SER cc_start: 0.8879 (p) cc_final: 0.8511 (t) REVERT: t 155 GLN cc_start: 0.8451 (mt0) cc_final: 0.8167 (mt0) REVERT: u 109 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8582 (tttt) REVERT: u 192 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7536 (ttm110) REVERT: v 2 ASN cc_start: 0.7969 (p0) cc_final: 0.7600 (p0) REVERT: v 155 GLN cc_start: 0.8423 (mt0) cc_final: 0.8086 (mt0) REVERT: v 265 HIS cc_start: 0.7207 (OUTLIER) cc_final: 0.6768 (m-70) REVERT: w 62 THR cc_start: 0.8774 (p) cc_final: 0.8464 (t) REVERT: w 192 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7505 (ttm170) REVERT: w 238 ASP cc_start: 0.8202 (m-30) cc_final: 0.7958 (m-30) REVERT: x 109 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8586 (tttt) REVERT: x 192 ARG cc_start: 0.8136 (OUTLIER) cc_final: 0.7539 (ttm110) REVERT: y 2 ASN cc_start: 0.7974 (p0) cc_final: 0.7623 (p0) REVERT: y 62 THR cc_start: 0.8626 (p) cc_final: 0.8249 (t) REVERT: y 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8116 (mt0) REVERT: y 192 ARG cc_start: 0.8163 (OUTLIER) cc_final: 0.7668 (ttm170) REVERT: z 2 ASN cc_start: 0.8006 (p0) cc_final: 0.7630 (p0) REVERT: z 155 GLN cc_start: 0.8456 (mt0) cc_final: 0.8104 (mt0) REVERT: z 265 HIS cc_start: 0.7186 (OUTLIER) cc_final: 0.6747 (m-70) REVERT: 0 62 THR cc_start: 0.8778 (p) cc_final: 0.8460 (t) REVERT: 0 192 ARG cc_start: 0.7931 (OUTLIER) cc_final: 0.7484 (ttm170) REVERT: 1 62 THR cc_start: 0.8844 (p) cc_final: 0.8577 (p) REVERT: 1 124 SER cc_start: 0.8885 (p) cc_final: 0.8513 (t) REVERT: 1 155 GLN cc_start: 0.8449 (mt0) cc_final: 0.8164 (mt0) REVERT: 2 62 THR cc_start: 0.8769 (p) cc_final: 0.8462 (t) REVERT: 2 192 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7496 (ttm170) REVERT: 2 238 ASP cc_start: 0.8205 (m-30) cc_final: 0.7960 (m-30) REVERT: 3 1 MET cc_start: 0.5806 (mtm) cc_final: 0.5584 (ttm) REVERT: 3 2 ASN cc_start: 0.8006 (p0) cc_final: 0.7621 (p0) REVERT: 3 62 THR cc_start: 0.8720 (p) cc_final: 0.8439 (t) REVERT: 3 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8095 (mt0) REVERT: 3 265 HIS cc_start: 0.7174 (OUTLIER) cc_final: 0.6729 (m-70) REVERT: 4 109 LYS cc_start: 0.8775 (OUTLIER) cc_final: 0.8453 (tttt) REVERT: 4 192 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7521 (ttm110) REVERT: 5 2 ASN cc_start: 0.7962 (p0) cc_final: 0.7617 (p0) REVERT: 5 62 THR cc_start: 0.8623 (p) cc_final: 0.8248 (t) REVERT: 6 62 THR cc_start: 0.8838 (p) cc_final: 0.8567 (p) REVERT: 6 124 SER cc_start: 0.8886 (p) cc_final: 0.8507 (t) REVERT: 6 155 GLN cc_start: 0.8466 (mt0) cc_final: 0.8179 (mt0) REVERT: 7 62 THR cc_start: 0.8837 (p) cc_final: 0.8570 (p) REVERT: 7 124 SER cc_start: 0.8881 (p) cc_final: 0.8511 (t) REVERT: 7 155 GLN cc_start: 0.8463 (mt0) cc_final: 0.8172 (mt0) outliers start: 322 outliers final: 143 residues processed: 1584 average time/residue: 1.9582 time to fit residues: 4283.8581 Evaluate side-chains 1661 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1452 time to evaluate : 10.154 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 28 LYS Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 109 LYS Chi-restraints excluded: chain C residue 151 ASP Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 202 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 106 GLU Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 106 GLU Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 21 LEU Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 202 ASP Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 28 LYS Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 151 ASP Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 28 LYS Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 109 LYS Chi-restraints excluded: chain W residue 151 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 202 ASP Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain a residue 21 LEU Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain b residue 28 LYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 83 THR Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain f residue 21 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 215 LEU Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain g residue 215 LEU Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 202 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 106 GLU Chi-restraints excluded: chain i residue 210 ASP Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 202 ASP Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 109 LYS Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 202 ASP Chi-restraints excluded: chain n residue 265 HIS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 197 ARG Chi-restraints excluded: chain o residue 215 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 28 LYS Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 151 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 202 ASP Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 106 GLU Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 202 ASP Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 106 GLU Chi-restraints excluded: chain z residue 210 ASP Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 110 LYS Chi-restraints excluded: chain 1 residue 151 ASP Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 202 ASP Chi-restraints excluded: chain 5 residue 21 LEU Chi-restraints excluded: chain 6 residue 21 LEU Chi-restraints excluded: chain 6 residue 28 LYS Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 110 LYS Chi-restraints excluded: chain 7 residue 151 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 7.9990 chunk 855 optimal weight: 7.9990 chunk 21 optimal weight: 9.9990 chunk 1122 optimal weight: 6.9990 chunk 622 optimal weight: 2.9990 chunk 1286 optimal weight: 3.9990 chunk 1042 optimal weight: 5.9990 chunk 1 optimal weight: 3.9990 chunk 769 optimal weight: 0.9990 chunk 1353 optimal weight: 3.9990 chunk 380 optimal weight: 9.9990 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 225 GLN C 225 GLN D 196 ASN E 225 GLN I 225 GLN J 225 GLN L 155 GLN M 225 GLN O 225 GLN Q 225 GLN S 155 GLN W 225 GLN X 155 GLN Y 225 GLN Z 225 GLN a 155 GLN d 225 GLN f 155 GLN h 225 GLN j 225 GLN m 225 GLN n 225 GLN o 155 GLN p 196 ASN q 225 GLN u 225 GLN w 225 GLN x 225 GLN 0 225 GLN 4 225 GLN 5 155 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8530 moved from start: 0.1925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.029 124440 Z= 0.304 Angle : 0.522 6.769 169680 Z= 0.268 Chirality : 0.043 0.143 19800 Planarity : 0.004 0.036 22200 Dihedral : 4.227 18.888 17460 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 5.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 2.55 % Allowed : 15.38 % Favored : 82.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.66 (0.07), residues: 15780 helix: 1.63 (0.07), residues: 5400 sheet: 0.98 (0.08), residues: 4320 loop : 0.90 (0.09), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP U 101 HIS 0.003 0.001 HIS H 237 PHE 0.016 0.002 PHE 5 120 TYR 0.007 0.001 TYR w 5 ARG 0.004 0.001 ARG u 25 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1730 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1397 time to evaluate : 10.332 Fit side-chains REVERT: A 62 THR cc_start: 0.8737 (p) cc_final: 0.8404 (t) REVERT: A 192 ARG cc_start: 0.7905 (OUTLIER) cc_final: 0.7550 (ttm170) REVERT: A 238 ASP cc_start: 0.8306 (m-30) cc_final: 0.8023 (m-30) REVERT: B 62 THR cc_start: 0.8598 (p) cc_final: 0.8208 (t) REVERT: B 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8058 (mt0) REVERT: B 192 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.7688 (ttm170) REVERT: C 109 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8515 (ttmt) REVERT: C 192 ARG cc_start: 0.8130 (OUTLIER) cc_final: 0.7532 (ttm110) REVERT: D 62 THR cc_start: 0.8723 (p) cc_final: 0.8425 (t) REVERT: D 155 GLN cc_start: 0.8443 (mt0) cc_final: 0.8078 (mt0) REVERT: D 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8760 (pp) REVERT: D 265 HIS cc_start: 0.7191 (OUTLIER) cc_final: 0.6751 (m-70) REVERT: E 62 THR cc_start: 0.8739 (p) cc_final: 0.8412 (t) REVERT: E 192 ARG cc_start: 0.7905 (OUTLIER) cc_final: 0.7546 (ttm170) REVERT: E 238 ASP cc_start: 0.8317 (m-30) cc_final: 0.7954 (m-30) REVERT: F 62 THR cc_start: 0.8843 (p) cc_final: 0.8579 (p) REVERT: F 124 SER cc_start: 0.8888 (p) cc_final: 0.8552 (t) REVERT: F 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8114 (mt0) REVERT: G 1 MET cc_start: 0.5354 (OUTLIER) cc_final: 0.4379 (ttm) REVERT: G 155 GLN cc_start: 0.8398 (mt0) cc_final: 0.8075 (mt0) REVERT: G 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8759 (pp) REVERT: G 265 HIS cc_start: 0.7210 (OUTLIER) cc_final: 0.6771 (m-70) REVERT: H 62 THR cc_start: 0.8595 (p) cc_final: 0.8207 (t) REVERT: H 192 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7674 (ttm170) REVERT: I 109 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8587 (ttmt) REVERT: I 192 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7529 (ttm110) REVERT: J 62 THR cc_start: 0.8740 (p) cc_final: 0.8406 (t) REVERT: J 192 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7540 (ttm170) REVERT: K 62 THR cc_start: 0.8860 (p) cc_final: 0.8600 (p) REVERT: K 124 SER cc_start: 0.8886 (p) cc_final: 0.8549 (t) REVERT: K 155 GLN cc_start: 0.8433 (mt0) cc_final: 0.8138 (mt0) REVERT: L 62 THR cc_start: 0.8597 (p) cc_final: 0.8205 (t) REVERT: L 192 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7682 (ttm170) REVERT: M 109 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8537 (ttmt) REVERT: M 192 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7549 (ttm110) REVERT: N 2 ASN cc_start: 0.7952 (p0) cc_final: 0.7610 (p0) REVERT: N 62 THR cc_start: 0.8723 (p) cc_final: 0.8426 (t) REVERT: N 155 GLN cc_start: 0.8444 (mt0) cc_final: 0.8083 (mt0) REVERT: N 215 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8774 (pp) REVERT: N 265 HIS cc_start: 0.7196 (OUTLIER) cc_final: 0.6752 (m-70) REVERT: O 109 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8523 (ttmt) REVERT: O 192 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7531 (ttm110) REVERT: P 2 ASN cc_start: 0.7959 (p0) cc_final: 0.7615 (p0) REVERT: P 62 THR cc_start: 0.8725 (p) cc_final: 0.8426 (t) REVERT: P 155 GLN cc_start: 0.8423 (mt0) cc_final: 0.8060 (mt0) REVERT: P 215 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8763 (pp) REVERT: P 265 HIS cc_start: 0.7208 (OUTLIER) cc_final: 0.6769 (m-70) REVERT: Q 62 THR cc_start: 0.8735 (p) cc_final: 0.8403 (t) REVERT: Q 192 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7496 (ttm170) REVERT: Q 238 ASP cc_start: 0.8318 (m-30) cc_final: 0.7964 (m-30) REVERT: R 62 THR cc_start: 0.8839 (p) cc_final: 0.8573 (p) REVERT: R 124 SER cc_start: 0.8896 (p) cc_final: 0.8560 (t) REVERT: R 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8113 (mt0) REVERT: S 62 THR cc_start: 0.8591 (p) cc_final: 0.8211 (t) REVERT: S 192 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7673 (ttm170) REVERT: T 1 MET cc_start: 0.6155 (OUTLIER) cc_final: 0.5684 (mtp) REVERT: T 62 THR cc_start: 0.8833 (p) cc_final: 0.8564 (p) REVERT: T 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8117 (mt0) REVERT: U 62 THR cc_start: 0.8732 (p) cc_final: 0.8405 (t) REVERT: U 192 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7548 (ttm170) REVERT: U 238 ASP cc_start: 0.8305 (m-30) cc_final: 0.8022 (m-30) REVERT: V 2 ASN cc_start: 0.7954 (p0) cc_final: 0.7610 (p0) REVERT: V 62 THR cc_start: 0.8721 (p) cc_final: 0.8424 (t) REVERT: V 155 GLN cc_start: 0.8426 (mt0) cc_final: 0.8114 (mt0) REVERT: V 215 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8761 (pp) REVERT: V 265 HIS cc_start: 0.7194 (OUTLIER) cc_final: 0.6750 (m-70) REVERT: W 109 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8512 (tttt) REVERT: W 192 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.7525 (ttm110) REVERT: X 62 THR cc_start: 0.8593 (p) cc_final: 0.8207 (t) REVERT: X 192 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7707 (ttm170) REVERT: X 210 ASP cc_start: 0.7695 (m-30) cc_final: 0.7421 (m-30) REVERT: Y 62 THR cc_start: 0.8736 (p) cc_final: 0.8405 (t) REVERT: Y 192 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.7493 (ttm170) REVERT: Y 238 ASP cc_start: 0.8311 (m-30) cc_final: 0.7960 (m-30) REVERT: Z 109 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8532 (ttmt) REVERT: Z 192 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7532 (ttm110) REVERT: a 62 THR cc_start: 0.8594 (p) cc_final: 0.8208 (t) REVERT: a 192 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.7705 (ttm170) REVERT: b 1 MET cc_start: 0.5945 (OUTLIER) cc_final: 0.5471 (mtp) REVERT: b 62 THR cc_start: 0.8851 (p) cc_final: 0.8588 (p) REVERT: b 124 SER cc_start: 0.8884 (p) cc_final: 0.8544 (t) REVERT: b 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8117 (mt0) REVERT: c 2 ASN cc_start: 0.7941 (p0) cc_final: 0.7601 (p0) REVERT: c 62 THR cc_start: 0.8726 (p) cc_final: 0.8430 (t) REVERT: c 155 GLN cc_start: 0.8431 (mt0) cc_final: 0.8100 (mt0) REVERT: c 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8763 (pp) REVERT: c 265 HIS cc_start: 0.7216 (OUTLIER) cc_final: 0.6774 (m-70) REVERT: d 62 THR cc_start: 0.8735 (p) cc_final: 0.8406 (t) REVERT: d 192 ARG cc_start: 0.7904 (OUTLIER) cc_final: 0.7547 (ttm170) REVERT: d 238 ASP cc_start: 0.8303 (m-30) cc_final: 0.8024 (m-30) REVERT: e 62 THR cc_start: 0.8846 (p) cc_final: 0.8581 (p) REVERT: e 124 SER cc_start: 0.8897 (p) cc_final: 0.8558 (t) REVERT: e 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8143 (mt0) REVERT: f 62 THR cc_start: 0.8598 (p) cc_final: 0.8210 (t) REVERT: f 192 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7667 (ttm170) REVERT: f 215 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8936 (pp) REVERT: g 1 MET cc_start: 0.5335 (OUTLIER) cc_final: 0.4365 (ttm) REVERT: g 62 THR cc_start: 0.8723 (p) cc_final: 0.8429 (t) REVERT: g 155 GLN cc_start: 0.8458 (mt0) cc_final: 0.8130 (mt0) REVERT: g 215 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8775 (pp) REVERT: g 265 HIS cc_start: 0.7211 (OUTLIER) cc_final: 0.6772 (m-70) REVERT: h 109 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8546 (ttmt) REVERT: h 192 ARG cc_start: 0.8152 (OUTLIER) cc_final: 0.7551 (ttm110) REVERT: i 1 MET cc_start: 0.5367 (OUTLIER) cc_final: 0.4406 (ttm) REVERT: i 62 THR cc_start: 0.8728 (p) cc_final: 0.8433 (t) REVERT: i 155 GLN cc_start: 0.8428 (mt0) cc_final: 0.8100 (mt0) REVERT: i 215 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8774 (pp) REVERT: i 265 HIS cc_start: 0.7211 (OUTLIER) cc_final: 0.6767 (m-70) REVERT: j 109 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8540 (ttmt) REVERT: j 192 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7533 (ttm110) REVERT: k 62 THR cc_start: 0.8598 (p) cc_final: 0.8210 (t) REVERT: k 155 GLN cc_start: 0.8513 (mt0) cc_final: 0.8311 (mt0) REVERT: k 192 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7713 (ttm170) REVERT: l 62 THR cc_start: 0.8839 (p) cc_final: 0.8576 (p) REVERT: l 124 SER cc_start: 0.8899 (p) cc_final: 0.8560 (t) REVERT: l 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8115 (mt0) REVERT: m 62 THR cc_start: 0.8741 (p) cc_final: 0.8412 (t) REVERT: m 192 ARG cc_start: 0.7902 (OUTLIER) cc_final: 0.7547 (ttm170) REVERT: m 238 ASP cc_start: 0.8307 (m-30) cc_final: 0.8014 (m-30) REVERT: n 109 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8541 (ttmt) REVERT: n 192 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7528 (ttm110) REVERT: o 62 THR cc_start: 0.8598 (p) cc_final: 0.8210 (t) REVERT: o 192 ARG cc_start: 0.8214 (OUTLIER) cc_final: 0.7696 (ttm170) REVERT: o 197 ARG cc_start: 0.6989 (OUTLIER) cc_final: 0.6719 (mtm-85) REVERT: o 215 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8926 (pp) REVERT: p 1 MET cc_start: 0.5355 (OUTLIER) cc_final: 0.4390 (ttm) REVERT: p 62 THR cc_start: 0.8728 (p) cc_final: 0.8434 (t) REVERT: p 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8112 (mt0) REVERT: p 215 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8751 (pp) REVERT: p 265 HIS cc_start: 0.7195 (OUTLIER) cc_final: 0.6755 (m-70) REVERT: q 62 THR cc_start: 0.8774 (p) cc_final: 0.8430 (t) REVERT: q 192 ARG cc_start: 0.7899 (OUTLIER) cc_final: 0.7551 (ttm170) REVERT: r 62 THR cc_start: 0.8849 (p) cc_final: 0.8584 (p) REVERT: r 124 SER cc_start: 0.8882 (p) cc_final: 0.8540 (t) REVERT: r 155 GLN cc_start: 0.8435 (mt0) cc_final: 0.8033 (mt0) REVERT: r 159 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7619 (mm-30) REVERT: s 62 THR cc_start: 0.8604 (p) cc_final: 0.8201 (t) REVERT: s 155 GLN cc_start: 0.8513 (mt0) cc_final: 0.8311 (mt0) REVERT: s 192 ARG cc_start: 0.8236 (OUTLIER) cc_final: 0.7699 (ttm170) REVERT: t 62 THR cc_start: 0.8844 (p) cc_final: 0.8581 (p) REVERT: t 124 SER cc_start: 0.8896 (p) cc_final: 0.8557 (t) REVERT: t 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8114 (mt0) REVERT: u 109 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: u 192 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7549 (ttm110) REVERT: v 1 MET cc_start: 0.5366 (OUTLIER) cc_final: 0.4393 (ttm) REVERT: v 155 GLN cc_start: 0.8444 (mt0) cc_final: 0.8125 (mt0) REVERT: v 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8760 (pp) REVERT: v 265 HIS cc_start: 0.7210 (OUTLIER) cc_final: 0.6776 (m-70) REVERT: w 62 THR cc_start: 0.8736 (p) cc_final: 0.8407 (t) REVERT: w 192 ARG cc_start: 0.7899 (OUTLIER) cc_final: 0.7547 (ttm170) REVERT: w 238 ASP cc_start: 0.8309 (m-30) cc_final: 0.8020 (m-30) REVERT: x 109 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8583 (tttt) REVERT: x 192 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7530 (ttm110) REVERT: y 62 THR cc_start: 0.8595 (p) cc_final: 0.8208 (t) REVERT: y 155 GLN cc_start: 0.8514 (mt0) cc_final: 0.8310 (mt0) REVERT: y 192 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7689 (ttm170) REVERT: z 2 ASN cc_start: 0.7954 (p0) cc_final: 0.7614 (p0) REVERT: z 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8116 (mt0) REVERT: z 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8765 (pp) REVERT: z 265 HIS cc_start: 0.7212 (OUTLIER) cc_final: 0.6772 (m-70) REVERT: 0 62 THR cc_start: 0.8742 (p) cc_final: 0.8409 (t) REVERT: 0 192 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.7539 (ttm170) REVERT: 1 62 THR cc_start: 0.8840 (p) cc_final: 0.8576 (p) REVERT: 1 124 SER cc_start: 0.8900 (p) cc_final: 0.8563 (t) REVERT: 1 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8140 (mt0) REVERT: 2 62 THR cc_start: 0.8734 (p) cc_final: 0.8405 (t) REVERT: 2 192 ARG cc_start: 0.7896 (OUTLIER) cc_final: 0.7542 (ttm170) REVERT: 2 238 ASP cc_start: 0.8305 (m-30) cc_final: 0.8024 (m-30) REVERT: 3 2 ASN cc_start: 0.7958 (p0) cc_final: 0.7613 (p0) REVERT: 3 62 THR cc_start: 0.8718 (p) cc_final: 0.8422 (t) REVERT: 3 155 GLN cc_start: 0.8428 (mt0) cc_final: 0.8100 (mt0) REVERT: 3 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8763 (pp) REVERT: 3 265 HIS cc_start: 0.7191 (OUTLIER) cc_final: 0.6754 (m-70) REVERT: 4 109 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8517 (tttt) REVERT: 4 192 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7526 (ttm110) REVERT: 5 62 THR cc_start: 0.8595 (p) cc_final: 0.8209 (t) REVERT: 5 192 ARG cc_start: 0.8234 (OUTLIER) cc_final: 0.7708 (ttm170) REVERT: 6 62 THR cc_start: 0.8847 (p) cc_final: 0.8586 (p) REVERT: 6 124 SER cc_start: 0.8895 (p) cc_final: 0.8557 (t) REVERT: 6 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8110 (mt0) REVERT: 7 62 THR cc_start: 0.8837 (p) cc_final: 0.8572 (p) REVERT: 7 124 SER cc_start: 0.8883 (p) cc_final: 0.8545 (t) REVERT: 7 155 GLN cc_start: 0.8432 (mt0) cc_final: 0.8138 (mt0) outliers start: 333 outliers final: 154 residues processed: 1562 average time/residue: 1.9400 time to fit residues: 4213.6399 Evaluate side-chains 1617 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 1380 time to evaluate : 10.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 28 LYS Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 109 LYS Chi-restraints excluded: chain C residue 151 ASP Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 265 HIS Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 21 LEU Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 200 ASP Chi-restraints excluded: chain I residue 264 SER Chi-restraints excluded: chain I residue 265 HIS Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 151 ASP Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 216 THR Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain M residue 265 HIS Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 216 THR Chi-restraints excluded: chain O residue 264 SER Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 109 LYS Chi-restraints excluded: chain W residue 151 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 264 SER Chi-restraints excluded: chain W residue 265 HIS Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain a residue 21 LEU Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 28 LYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 83 THR Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain f residue 21 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 215 LEU Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain g residue 215 LEU Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 216 THR Chi-restraints excluded: chain h residue 264 SER Chi-restraints excluded: chain h residue 265 HIS Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 210 ASP Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 264 SER Chi-restraints excluded: chain j residue 265 HIS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 109 LYS Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 192 ARG Chi-restraints excluded: chain n residue 200 ASP Chi-restraints excluded: chain n residue 264 SER Chi-restraints excluded: chain n residue 265 HIS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 197 ARG Chi-restraints excluded: chain o residue 215 LEU Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 159 GLU Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 83 THR Chi-restraints excluded: chain t residue 110 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 151 ASP Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 264 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 264 SER Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 210 ASP Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 264 SER Chi-restraints excluded: chain 5 residue 21 LEU Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 83 THR Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 151 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 4.9990 chunk 1357 optimal weight: 3.9990 chunk 298 optimal weight: 0.9980 chunk 885 optimal weight: 3.9990 chunk 372 optimal weight: 2.9990 chunk 1509 optimal weight: 2.9990 chunk 1252 optimal weight: 3.9990 chunk 698 optimal weight: 10.0000 chunk 125 optimal weight: 7.9990 chunk 499 optimal weight: 5.9990 chunk 792 optimal weight: 2.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 GLN D 196 ASN E 225 GLN H 155 GLN I 225 GLN J 225 GLN L 155 GLN N 196 ASN Q 225 GLN S 155 GLN V 196 ASN X 155 GLN a 155 GLN f 155 GLN h 225 GLN j 225 GLN o 155 GLN p 196 ASN q 225 GLN u 225 GLN w 225 GLN x 225 GLN 0 225 GLN 4 225 GLN 5 155 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8524 moved from start: 0.1961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 124440 Z= 0.272 Angle : 0.503 6.010 169680 Z= 0.259 Chirality : 0.042 0.140 19800 Planarity : 0.004 0.036 22200 Dihedral : 4.201 19.037 17460 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Rotamer: Outliers : 2.60 % Allowed : 15.47 % Favored : 81.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.62 (0.07), residues: 15780 helix: 1.64 (0.07), residues: 5400 sheet: 0.90 (0.08), residues: 4320 loop : 0.87 (0.09), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP w 16 HIS 0.004 0.001 HIS X 237 PHE 0.014 0.002 PHE X 120 TYR 0.007 0.001 TYR m 5 ARG 0.004 0.000 ARG C 86 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1757 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1417 time to evaluate : 10.282 Fit side-chains REVERT: A 62 THR cc_start: 0.8733 (p) cc_final: 0.8396 (t) REVERT: A 192 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7543 (ttm170) REVERT: A 238 ASP cc_start: 0.8276 (m-30) cc_final: 0.7960 (m-30) REVERT: B 62 THR cc_start: 0.8600 (p) cc_final: 0.8181 (t) REVERT: B 155 GLN cc_start: 0.8459 (mt0) cc_final: 0.8084 (mt0) REVERT: B 192 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7689 (ttm170) REVERT: C 109 LYS cc_start: 0.8856 (OUTLIER) cc_final: 0.8564 (ttmt) REVERT: C 192 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7541 (ttm110) REVERT: D 2 ASN cc_start: 0.7934 (p0) cc_final: 0.7594 (p0) REVERT: D 62 THR cc_start: 0.8717 (p) cc_final: 0.8420 (t) REVERT: D 155 GLN cc_start: 0.8448 (mt0) cc_final: 0.8092 (mt0) REVERT: D 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8758 (pp) REVERT: D 265 HIS cc_start: 0.7177 (OUTLIER) cc_final: 0.6723 (m-70) REVERT: E 62 THR cc_start: 0.8742 (p) cc_final: 0.8407 (t) REVERT: E 192 ARG cc_start: 0.7936 (OUTLIER) cc_final: 0.7557 (ttm170) REVERT: E 238 ASP cc_start: 0.8285 (m-30) cc_final: 0.7969 (m-30) REVERT: F 62 THR cc_start: 0.8839 (p) cc_final: 0.8574 (p) REVERT: F 124 SER cc_start: 0.8886 (p) cc_final: 0.8572 (t) REVERT: F 155 GLN cc_start: 0.8435 (mt0) cc_final: 0.8119 (mt0) REVERT: G 1 MET cc_start: 0.5321 (OUTLIER) cc_final: 0.4352 (ttm) REVERT: G 2 ASN cc_start: 0.7943 (p0) cc_final: 0.7588 (p0) REVERT: G 155 GLN cc_start: 0.8418 (mt0) cc_final: 0.8100 (mt0) REVERT: G 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8757 (pp) REVERT: G 265 HIS cc_start: 0.7200 (OUTLIER) cc_final: 0.6749 (m-70) REVERT: H 62 THR cc_start: 0.8598 (p) cc_final: 0.8181 (t) REVERT: H 192 ARG cc_start: 0.8226 (OUTLIER) cc_final: 0.7704 (ttm170) REVERT: I 109 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8566 (ttmt) REVERT: I 192 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7554 (ttm110) REVERT: J 62 THR cc_start: 0.8745 (p) cc_final: 0.8409 (t) REVERT: J 192 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7570 (ttm170) REVERT: K 1 MET cc_start: 0.6018 (OUTLIER) cc_final: 0.5568 (mtp) REVERT: K 62 THR cc_start: 0.8839 (p) cc_final: 0.8570 (p) REVERT: K 124 SER cc_start: 0.8883 (p) cc_final: 0.8572 (t) REVERT: K 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8120 (mt0) REVERT: L 62 THR cc_start: 0.8598 (p) cc_final: 0.8177 (t) REVERT: L 192 ARG cc_start: 0.8188 (OUTLIER) cc_final: 0.7689 (ttm170) REVERT: M 109 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8555 (ttmt) REVERT: M 192 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7554 (ttm110) REVERT: N 2 ASN cc_start: 0.7926 (p0) cc_final: 0.7580 (p0) REVERT: N 62 THR cc_start: 0.8717 (p) cc_final: 0.8420 (t) REVERT: N 155 GLN cc_start: 0.8449 (mt0) cc_final: 0.8096 (mt0) REVERT: N 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8777 (pp) REVERT: N 265 HIS cc_start: 0.7180 (OUTLIER) cc_final: 0.6725 (m-70) REVERT: O 109 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8573 (ttmt) REVERT: O 192 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.7555 (ttm110) REVERT: O 264 SER cc_start: 0.8812 (OUTLIER) cc_final: 0.8605 (m) REVERT: P 2 ASN cc_start: 0.7924 (p0) cc_final: 0.7581 (p0) REVERT: P 62 THR cc_start: 0.8720 (p) cc_final: 0.8424 (t) REVERT: P 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8120 (mt0) REVERT: P 159 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7779 (mm-30) REVERT: P 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8757 (pp) REVERT: P 265 HIS cc_start: 0.7172 (OUTLIER) cc_final: 0.6726 (m-70) REVERT: Q 62 THR cc_start: 0.8732 (p) cc_final: 0.8392 (t) REVERT: Q 192 ARG cc_start: 0.7903 (OUTLIER) cc_final: 0.7547 (ttm170) REVERT: Q 238 ASP cc_start: 0.8283 (m-30) cc_final: 0.7961 (m-30) REVERT: R 1 MET cc_start: 0.5802 (OUTLIER) cc_final: 0.5371 (mtp) REVERT: R 62 THR cc_start: 0.8837 (p) cc_final: 0.8572 (p) REVERT: R 124 SER cc_start: 0.8889 (p) cc_final: 0.8571 (t) REVERT: R 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8128 (mt0) REVERT: S 62 THR cc_start: 0.8594 (p) cc_final: 0.8185 (t) REVERT: S 192 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.7698 (ttm170) REVERT: T 1 MET cc_start: 0.6082 (OUTLIER) cc_final: 0.5686 (mtp) REVERT: T 62 THR cc_start: 0.8831 (p) cc_final: 0.8562 (p) REVERT: T 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8136 (mt0) REVERT: U 62 THR cc_start: 0.8754 (p) cc_final: 0.8412 (t) REVERT: U 192 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7572 (ttm170) REVERT: U 238 ASP cc_start: 0.8291 (m-30) cc_final: 0.7975 (m-30) REVERT: V 1 MET cc_start: 0.5926 (mtm) cc_final: 0.5692 (ttm) REVERT: V 2 ASN cc_start: 0.7921 (p0) cc_final: 0.7572 (p0) REVERT: V 62 THR cc_start: 0.8716 (p) cc_final: 0.8423 (t) REVERT: V 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8118 (mt0) REVERT: V 215 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8757 (pp) REVERT: V 265 HIS cc_start: 0.7179 (OUTLIER) cc_final: 0.6725 (m-70) REVERT: W 109 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8517 (tttt) REVERT: W 192 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7548 (ttm110) REVERT: X 62 THR cc_start: 0.8599 (p) cc_final: 0.8183 (t) REVERT: X 192 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7692 (ttm170) REVERT: X 210 ASP cc_start: 0.7668 (m-30) cc_final: 0.7403 (m-30) REVERT: Y 62 THR cc_start: 0.8739 (p) cc_final: 0.8399 (t) REVERT: Y 192 ARG cc_start: 0.7888 (OUTLIER) cc_final: 0.7537 (ttm170) REVERT: Y 238 ASP cc_start: 0.8275 (m-30) cc_final: 0.7958 (m-30) REVERT: Z 109 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8568 (ttmt) REVERT: Z 192 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7533 (ttm110) REVERT: Z 264 SER cc_start: 0.8736 (p) cc_final: 0.8495 (m) REVERT: a 62 THR cc_start: 0.8596 (p) cc_final: 0.8180 (t) REVERT: a 192 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7703 (ttm170) REVERT: b 62 THR cc_start: 0.8836 (p) cc_final: 0.8569 (p) REVERT: b 124 SER cc_start: 0.8881 (p) cc_final: 0.8569 (t) REVERT: b 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8131 (mt0) REVERT: c 2 ASN cc_start: 0.7913 (p0) cc_final: 0.7560 (p0) REVERT: c 62 THR cc_start: 0.8719 (p) cc_final: 0.8423 (t) REVERT: c 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8122 (mt0) REVERT: c 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8756 (pp) REVERT: c 265 HIS cc_start: 0.7180 (OUTLIER) cc_final: 0.6731 (m-70) REVERT: d 62 THR cc_start: 0.8732 (p) cc_final: 0.8395 (t) REVERT: d 192 ARG cc_start: 0.7914 (OUTLIER) cc_final: 0.7549 (ttm170) REVERT: d 238 ASP cc_start: 0.8279 (m-30) cc_final: 0.7956 (m-30) REVERT: e 62 THR cc_start: 0.8842 (p) cc_final: 0.8577 (p) REVERT: e 124 SER cc_start: 0.8887 (p) cc_final: 0.8571 (t) REVERT: e 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8122 (mt0) REVERT: f 62 THR cc_start: 0.8601 (p) cc_final: 0.8187 (t) REVERT: f 192 ARG cc_start: 0.8193 (OUTLIER) cc_final: 0.7695 (ttm170) REVERT: g 1 MET cc_start: 0.5327 (OUTLIER) cc_final: 0.4359 (ttm) REVERT: g 2 ASN cc_start: 0.7943 (p0) cc_final: 0.7586 (p0) REVERT: g 62 THR cc_start: 0.8714 (p) cc_final: 0.8419 (t) REVERT: g 155 GLN cc_start: 0.8454 (mt0) cc_final: 0.8151 (mt0) REVERT: g 215 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8769 (pp) REVERT: g 265 HIS cc_start: 0.7200 (OUTLIER) cc_final: 0.6752 (m-70) REVERT: h 109 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8572 (ttmt) REVERT: h 192 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7659 (ttm110) REVERT: i 1 MET cc_start: 0.5331 (OUTLIER) cc_final: 0.4369 (ttm) REVERT: i 2 ASN cc_start: 0.7940 (p0) cc_final: 0.7583 (p0) REVERT: i 62 THR cc_start: 0.8722 (p) cc_final: 0.8426 (t) REVERT: i 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8124 (mt0) REVERT: i 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8778 (pp) REVERT: i 265 HIS cc_start: 0.7176 (OUTLIER) cc_final: 0.6728 (m-70) REVERT: j 109 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8559 (ttmt) REVERT: j 192 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7536 (ttm110) REVERT: k 62 THR cc_start: 0.8602 (p) cc_final: 0.8183 (t) REVERT: k 192 ARG cc_start: 0.8246 (OUTLIER) cc_final: 0.7724 (ttm170) REVERT: l 1 MET cc_start: 0.6012 (OUTLIER) cc_final: 0.5562 (mtp) REVERT: l 62 THR cc_start: 0.8840 (p) cc_final: 0.8575 (p) REVERT: l 124 SER cc_start: 0.8891 (p) cc_final: 0.8571 (t) REVERT: l 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8127 (mt0) REVERT: m 62 THR cc_start: 0.8739 (p) cc_final: 0.8402 (t) REVERT: m 192 ARG cc_start: 0.7944 (OUTLIER) cc_final: 0.7572 (ttm170) REVERT: m 238 ASP cc_start: 0.8284 (m-30) cc_final: 0.7963 (m-30) REVERT: n 109 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8569 (ttmt) REVERT: n 192 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7538 (ttm110) REVERT: o 62 THR cc_start: 0.8600 (p) cc_final: 0.8181 (t) REVERT: o 192 ARG cc_start: 0.8225 (OUTLIER) cc_final: 0.7691 (ttm170) REVERT: o 197 ARG cc_start: 0.6984 (OUTLIER) cc_final: 0.6692 (mtm-85) REVERT: p 1 MET cc_start: 0.5318 (OUTLIER) cc_final: 0.4358 (ttm) REVERT: p 2 ASN cc_start: 0.7942 (p0) cc_final: 0.7588 (p0) REVERT: p 62 THR cc_start: 0.8720 (p) cc_final: 0.8423 (t) REVERT: p 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8119 (mt0) REVERT: p 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8780 (pp) REVERT: p 265 HIS cc_start: 0.7184 (OUTLIER) cc_final: 0.6731 (m-70) REVERT: q 62 THR cc_start: 0.8748 (p) cc_final: 0.8420 (t) REVERT: q 192 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7567 (ttm170) REVERT: r 62 THR cc_start: 0.8846 (p) cc_final: 0.8583 (p) REVERT: r 124 SER cc_start: 0.8882 (p) cc_final: 0.8564 (t) REVERT: r 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8065 (mt0) REVERT: r 159 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7586 (mm-30) REVERT: s 62 THR cc_start: 0.8608 (p) cc_final: 0.8190 (t) REVERT: s 192 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.7692 (ttm170) REVERT: s 210 ASP cc_start: 0.7658 (m-30) cc_final: 0.7387 (m-30) REVERT: t 62 THR cc_start: 0.8842 (p) cc_final: 0.8577 (p) REVERT: t 124 SER cc_start: 0.8887 (p) cc_final: 0.8571 (t) REVERT: t 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8126 (mt0) REVERT: u 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8614 (ttmt) REVERT: u 192 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7559 (ttm110) REVERT: u 264 SER cc_start: 0.8813 (OUTLIER) cc_final: 0.8604 (m) REVERT: v 1 MET cc_start: 0.5332 (OUTLIER) cc_final: 0.4350 (ttm) REVERT: v 2 ASN cc_start: 0.7941 (p0) cc_final: 0.7589 (p0) REVERT: v 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8127 (mt0) REVERT: v 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8757 (pp) REVERT: v 265 HIS cc_start: 0.7202 (OUTLIER) cc_final: 0.6756 (m-70) REVERT: w 62 THR cc_start: 0.8738 (p) cc_final: 0.8399 (t) REVERT: w 192 ARG cc_start: 0.7930 (OUTLIER) cc_final: 0.7549 (ttm170) REVERT: w 238 ASP cc_start: 0.8284 (m-30) cc_final: 0.7967 (m-30) REVERT: x 109 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: x 192 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7560 (ttm110) REVERT: x 264 SER cc_start: 0.8813 (OUTLIER) cc_final: 0.8605 (m) REVERT: y 62 THR cc_start: 0.8600 (p) cc_final: 0.8182 (t) REVERT: y 192 ARG cc_start: 0.8193 (OUTLIER) cc_final: 0.7693 (ttm170) REVERT: z 2 ASN cc_start: 0.7919 (p0) cc_final: 0.7580 (p0) REVERT: z 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8119 (mt0) REVERT: z 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8760 (pp) REVERT: z 265 HIS cc_start: 0.7203 (OUTLIER) cc_final: 0.6753 (m-70) REVERT: 0 62 THR cc_start: 0.8743 (p) cc_final: 0.8401 (t) REVERT: 0 192 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7567 (ttm170) REVERT: 1 62 THR cc_start: 0.8840 (p) cc_final: 0.8575 (p) REVERT: 1 124 SER cc_start: 0.8898 (p) cc_final: 0.8579 (t) REVERT: 1 155 GLN cc_start: 0.8430 (mt0) cc_final: 0.8113 (mt0) REVERT: 2 62 THR cc_start: 0.8731 (p) cc_final: 0.8396 (t) REVERT: 2 192 ARG cc_start: 0.7944 (OUTLIER) cc_final: 0.7570 (ttm170) REVERT: 2 238 ASP cc_start: 0.8277 (m-30) cc_final: 0.7962 (m-30) REVERT: 3 1 MET cc_start: 0.5927 (mtm) cc_final: 0.5691 (ttm) REVERT: 3 2 ASN cc_start: 0.7921 (p0) cc_final: 0.7569 (p0) REVERT: 3 62 THR cc_start: 0.8713 (p) cc_final: 0.8422 (t) REVERT: 3 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8135 (mt0) REVERT: 3 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8758 (pp) REVERT: 3 265 HIS cc_start: 0.7179 (OUTLIER) cc_final: 0.6732 (m-70) REVERT: 4 109 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8520 (tttt) REVERT: 4 192 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7557 (ttm110) REVERT: 4 264 SER cc_start: 0.8811 (OUTLIER) cc_final: 0.8607 (m) REVERT: 5 62 THR cc_start: 0.8598 (p) cc_final: 0.8184 (t) REVERT: 5 192 ARG cc_start: 0.8233 (OUTLIER) cc_final: 0.7694 (ttm170) REVERT: 6 1 MET cc_start: 0.5986 (OUTLIER) cc_final: 0.5628 (mtp) REVERT: 6 62 THR cc_start: 0.8833 (p) cc_final: 0.8566 (p) REVERT: 6 124 SER cc_start: 0.8885 (p) cc_final: 0.8570 (t) REVERT: 6 155 GLN cc_start: 0.8443 (mt0) cc_final: 0.8125 (mt0) REVERT: 7 62 THR cc_start: 0.8837 (p) cc_final: 0.8573 (p) REVERT: 7 124 SER cc_start: 0.8880 (p) cc_final: 0.8566 (t) REVERT: 7 155 GLN cc_start: 0.8438 (mt0) cc_final: 0.8120 (mt0) outliers start: 340 outliers final: 184 residues processed: 1591 average time/residue: 1.8897 time to fit residues: 4173.2540 Evaluate side-chains 1660 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1387 time to evaluate : 10.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 28 LYS Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 109 LYS Chi-restraints excluded: chain C residue 151 ASP Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 265 HIS Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 106 GLU Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 83 THR Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 215 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 106 GLU Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 21 LEU Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 251 THR Chi-restraints excluded: chain I residue 264 SER Chi-restraints excluded: chain I residue 265 HIS Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 151 ASP Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 251 THR Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain M residue 265 HIS Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 251 THR Chi-restraints excluded: chain O residue 264 SER Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 106 GLU Chi-restraints excluded: chain P residue 159 GLU Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain R residue 215 LEU Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 28 LYS Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 106 GLU Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 109 LYS Chi-restraints excluded: chain W residue 151 ASP Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 251 THR Chi-restraints excluded: chain W residue 264 SER Chi-restraints excluded: chain W residue 265 HIS Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 251 THR Chi-restraints excluded: chain a residue 21 LEU Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 28 LYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 28 LYS Chi-restraints excluded: chain e residue 83 THR Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 21 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain g residue 215 LEU Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 251 THR Chi-restraints excluded: chain h residue 264 SER Chi-restraints excluded: chain h residue 265 HIS Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 106 GLU Chi-restraints excluded: chain i residue 210 ASP Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 251 THR Chi-restraints excluded: chain j residue 264 SER Chi-restraints excluded: chain j residue 265 HIS Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 109 LYS Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 192 ARG Chi-restraints excluded: chain n residue 251 THR Chi-restraints excluded: chain n residue 264 SER Chi-restraints excluded: chain n residue 265 HIS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 197 ARG Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain p residue 210 ASP Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 28 LYS Chi-restraints excluded: chain r residue 83 THR Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 159 GLU Chi-restraints excluded: chain r residue 215 LEU Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 83 THR Chi-restraints excluded: chain t residue 110 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 215 LEU Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 264 SER Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 106 GLU Chi-restraints excluded: chain v residue 210 ASP Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 251 THR Chi-restraints excluded: chain x residue 264 SER Chi-restraints excluded: chain y residue 21 LEU Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 106 GLU Chi-restraints excluded: chain z residue 210 ASP Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 110 LYS Chi-restraints excluded: chain 1 residue 151 ASP Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 106 GLU Chi-restraints excluded: chain 3 residue 210 ASP Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 251 THR Chi-restraints excluded: chain 4 residue 264 SER Chi-restraints excluded: chain 5 residue 21 LEU Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 83 THR Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 6 residue 215 LEU Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 83 THR Chi-restraints excluded: chain 7 residue 110 LYS Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.3980 chunk 170 optimal weight: 2.9990 chunk 859 optimal weight: 0.9980 chunk 1102 optimal weight: 0.8980 chunk 854 optimal weight: 0.9990 chunk 1270 optimal weight: 8.9990 chunk 842 optimal weight: 2.9990 chunk 1503 optimal weight: 9.9990 chunk 940 optimal weight: 10.0000 chunk 916 optimal weight: 0.3980 chunk 694 optimal weight: 0.6980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 155 GLN V 196 ASN Y 225 GLN a 155 GLN d 225 GLN k 155 GLN m 225 GLN p 196 ASN s 155 GLN y 155 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.1991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 124440 Z= 0.119 Angle : 0.421 6.655 169680 Z= 0.215 Chirality : 0.039 0.131 19800 Planarity : 0.003 0.030 22200 Dihedral : 3.669 17.164 17460 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.13 % Favored : 98.87 % Rotamer: Outliers : 1.85 % Allowed : 16.18 % Favored : 81.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.80 (0.07), residues: 15780 helix: 2.15 (0.07), residues: 5400 sheet: 0.49 (0.08), residues: 4680 loop : 1.08 (0.10), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Y 16 HIS 0.003 0.001 HIS s 237 PHE 0.007 0.001 PHE y 82 TYR 0.004 0.001 TYR R 234 ARG 0.002 0.000 ARG q 54 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1771 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1529 time to evaluate : 10.253 Fit side-chains REVERT: A 62 THR cc_start: 0.8759 (p) cc_final: 0.8430 (t) REVERT: A 192 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.7529 (ttm170) REVERT: A 238 ASP cc_start: 0.8034 (m-30) cc_final: 0.7811 (m-30) REVERT: B 2 ASN cc_start: 0.7839 (p0) cc_final: 0.7465 (p0) REVERT: B 62 THR cc_start: 0.8641 (p) cc_final: 0.8244 (t) REVERT: B 155 GLN cc_start: 0.8448 (mt0) cc_final: 0.8096 (mt0) REVERT: B 192 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7670 (ttm170) REVERT: C 59 LYS cc_start: 0.8833 (tttm) cc_final: 0.8594 (ttpp) REVERT: C 192 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7623 (ttm110) REVERT: D 2 ASN cc_start: 0.7860 (p0) cc_final: 0.7490 (p0) REVERT: D 62 THR cc_start: 0.8730 (p) cc_final: 0.8447 (t) REVERT: D 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8094 (mt0) REVERT: D 189 TYR cc_start: 0.7139 (m-80) cc_final: 0.6905 (m-80) REVERT: D 215 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8681 (pp) REVERT: D 265 HIS cc_start: 0.7162 (OUTLIER) cc_final: 0.6691 (m-70) REVERT: E 62 THR cc_start: 0.8769 (p) cc_final: 0.8447 (t) REVERT: E 192 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.7496 (ttm170) REVERT: E 238 ASP cc_start: 0.8076 (m-30) cc_final: 0.7802 (m-30) REVERT: F 62 THR cc_start: 0.8852 (p) cc_final: 0.8578 (p) REVERT: F 124 SER cc_start: 0.8888 (p) cc_final: 0.8539 (t) REVERT: F 155 GLN cc_start: 0.8477 (mt0) cc_final: 0.8177 (mt0) REVERT: F 210 ASP cc_start: 0.7258 (m-30) cc_final: 0.7048 (m-30) REVERT: G 2 ASN cc_start: 0.7877 (p0) cc_final: 0.7503 (p0) REVERT: G 155 GLN cc_start: 0.8432 (mt0) cc_final: 0.8066 (mt0) REVERT: G 215 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8679 (pp) REVERT: G 265 HIS cc_start: 0.7159 (OUTLIER) cc_final: 0.6694 (m-70) REVERT: H 2 ASN cc_start: 0.7865 (p0) cc_final: 0.7483 (p0) REVERT: H 62 THR cc_start: 0.8645 (p) cc_final: 0.8243 (t) REVERT: H 192 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7654 (ttm170) REVERT: I 192 ARG cc_start: 0.8106 (OUTLIER) cc_final: 0.7557 (ttm110) REVERT: J 62 THR cc_start: 0.8767 (p) cc_final: 0.8440 (t) REVERT: J 192 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7525 (ttm170) REVERT: K 62 THR cc_start: 0.8862 (p) cc_final: 0.8582 (p) REVERT: K 124 SER cc_start: 0.8886 (p) cc_final: 0.8537 (t) REVERT: K 155 GLN cc_start: 0.8470 (mt0) cc_final: 0.8162 (mt0) REVERT: K 210 ASP cc_start: 0.7364 (m-30) cc_final: 0.7151 (m-30) REVERT: L 2 ASN cc_start: 0.7861 (p0) cc_final: 0.7484 (p0) REVERT: L 62 THR cc_start: 0.8647 (p) cc_final: 0.8246 (t) REVERT: L 192 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7649 (ttm170) REVERT: M 59 LYS cc_start: 0.8836 (tttm) cc_final: 0.8596 (ttpp) REVERT: M 192 ARG cc_start: 0.8113 (OUTLIER) cc_final: 0.7560 (ttm110) REVERT: N 2 ASN cc_start: 0.7862 (p0) cc_final: 0.7490 (p0) REVERT: N 62 THR cc_start: 0.8728 (p) cc_final: 0.8448 (t) REVERT: N 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8072 (mt0) REVERT: N 189 TYR cc_start: 0.7127 (m-80) cc_final: 0.6880 (m-80) REVERT: N 265 HIS cc_start: 0.7182 (OUTLIER) cc_final: 0.6710 (m-70) REVERT: O 192 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7554 (ttm110) REVERT: P 2 ASN cc_start: 0.7875 (p0) cc_final: 0.7503 (p0) REVERT: P 62 THR cc_start: 0.8729 (p) cc_final: 0.8430 (t) REVERT: P 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8127 (mt0) REVERT: P 159 GLU cc_start: 0.7939 (mt-10) cc_final: 0.7684 (mm-30) REVERT: P 189 TYR cc_start: 0.7193 (m-80) cc_final: 0.6911 (m-80) REVERT: P 215 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8680 (pp) REVERT: P 265 HIS cc_start: 0.7160 (OUTLIER) cc_final: 0.6699 (m-70) REVERT: Q 62 THR cc_start: 0.8736 (p) cc_final: 0.8422 (t) REVERT: Q 192 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.7529 (ttm170) REVERT: Q 238 ASP cc_start: 0.8074 (m-30) cc_final: 0.7797 (m-30) REVERT: R 62 THR cc_start: 0.8861 (p) cc_final: 0.8588 (p) REVERT: R 124 SER cc_start: 0.8891 (p) cc_final: 0.8534 (t) REVERT: R 155 GLN cc_start: 0.8477 (mt0) cc_final: 0.8174 (mt0) REVERT: R 210 ASP cc_start: 0.7259 (m-30) cc_final: 0.7048 (m-30) REVERT: S 2 ASN cc_start: 0.7862 (p0) cc_final: 0.7479 (p0) REVERT: S 62 THR cc_start: 0.8632 (p) cc_final: 0.8245 (t) REVERT: S 192 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7657 (ttm170) REVERT: T 62 THR cc_start: 0.8857 (p) cc_final: 0.8570 (p) REVERT: T 155 GLN cc_start: 0.8477 (mt0) cc_final: 0.8183 (mt0) REVERT: T 210 ASP cc_start: 0.7259 (m-30) cc_final: 0.7048 (m-30) REVERT: U 62 THR cc_start: 0.8735 (p) cc_final: 0.8421 (t) REVERT: U 192 ARG cc_start: 0.7880 (OUTLIER) cc_final: 0.7494 (ttm170) REVERT: U 238 ASP cc_start: 0.8057 (m-30) cc_final: 0.7842 (m-30) REVERT: V 2 ASN cc_start: 0.7858 (p0) cc_final: 0.7485 (p0) REVERT: V 62 THR cc_start: 0.8727 (p) cc_final: 0.8447 (t) REVERT: V 155 GLN cc_start: 0.8393 (mt0) cc_final: 0.8077 (mt0) REVERT: V 189 TYR cc_start: 0.7116 (m-80) cc_final: 0.6871 (m-80) REVERT: V 215 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8683 (pp) REVERT: V 265 HIS cc_start: 0.7185 (OUTLIER) cc_final: 0.6710 (m-70) REVERT: W 59 LYS cc_start: 0.8841 (tttm) cc_final: 0.8624 (ttpp) REVERT: W 192 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7642 (ttm110) REVERT: X 2 ASN cc_start: 0.7877 (p0) cc_final: 0.7570 (p0) REVERT: X 62 THR cc_start: 0.8639 (p) cc_final: 0.8228 (t) REVERT: X 192 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.7657 (ttm170) REVERT: Y 62 THR cc_start: 0.8763 (p) cc_final: 0.8434 (t) REVERT: Y 238 ASP cc_start: 0.8075 (m-30) cc_final: 0.7798 (m-30) REVERT: Z 192 ARG cc_start: 0.8068 (OUTLIER) cc_final: 0.7617 (ttm110) REVERT: Z 264 SER cc_start: 0.8715 (p) cc_final: 0.8503 (m) REVERT: a 2 ASN cc_start: 0.7872 (p0) cc_final: 0.7563 (p0) REVERT: a 62 THR cc_start: 0.8646 (p) cc_final: 0.8239 (t) REVERT: a 192 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7680 (ttm170) REVERT: b 62 THR cc_start: 0.8859 (p) cc_final: 0.8585 (p) REVERT: b 124 SER cc_start: 0.8885 (p) cc_final: 0.8542 (t) REVERT: b 155 GLN cc_start: 0.8474 (mt0) cc_final: 0.8177 (mt0) REVERT: c 2 ASN cc_start: 0.7868 (p0) cc_final: 0.7496 (p0) REVERT: c 62 THR cc_start: 0.8731 (p) cc_final: 0.8450 (t) REVERT: c 155 GLN cc_start: 0.8423 (mt0) cc_final: 0.8072 (mt0) REVERT: c 189 TYR cc_start: 0.7091 (m-80) cc_final: 0.6779 (m-80) REVERT: c 215 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8679 (pp) REVERT: c 265 HIS cc_start: 0.7165 (OUTLIER) cc_final: 0.6698 (m-70) REVERT: d 62 THR cc_start: 0.8761 (p) cc_final: 0.8435 (t) REVERT: d 192 ARG cc_start: 0.7911 (OUTLIER) cc_final: 0.7529 (ttm170) REVERT: d 238 ASP cc_start: 0.8033 (m-30) cc_final: 0.7816 (m-30) REVERT: e 62 THR cc_start: 0.8865 (p) cc_final: 0.8591 (p) REVERT: e 124 SER cc_start: 0.8889 (p) cc_final: 0.8541 (t) REVERT: e 155 GLN cc_start: 0.8473 (mt0) cc_final: 0.8164 (mt0) REVERT: e 210 ASP cc_start: 0.7259 (m-30) cc_final: 0.7046 (m-30) REVERT: f 2 ASN cc_start: 0.7861 (p0) cc_final: 0.7555 (p0) REVERT: f 62 THR cc_start: 0.8653 (p) cc_final: 0.8247 (t) REVERT: f 192 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7667 (ttm170) REVERT: g 2 ASN cc_start: 0.7878 (p0) cc_final: 0.7507 (p0) REVERT: g 62 THR cc_start: 0.8725 (p) cc_final: 0.8428 (t) REVERT: g 155 GLN cc_start: 0.8412 (mt0) cc_final: 0.8077 (mt0) REVERT: g 189 TYR cc_start: 0.7119 (m-80) cc_final: 0.6807 (m-80) REVERT: g 265 HIS cc_start: 0.7163 (OUTLIER) cc_final: 0.6703 (m-70) REVERT: h 1 MET cc_start: 0.6410 (mtt) cc_final: 0.5967 (mtp) REVERT: h 59 LYS cc_start: 0.8853 (tttm) cc_final: 0.8616 (ttpp) REVERT: h 192 ARG cc_start: 0.8096 (OUTLIER) cc_final: 0.7648 (ttm110) REVERT: i 2 ASN cc_start: 0.7873 (p0) cc_final: 0.7499 (p0) REVERT: i 62 THR cc_start: 0.8734 (p) cc_final: 0.8436 (t) REVERT: i 155 GLN cc_start: 0.8422 (mt0) cc_final: 0.8077 (mt0) REVERT: i 265 HIS cc_start: 0.7163 (OUTLIER) cc_final: 0.6700 (m-70) REVERT: j 192 ARG cc_start: 0.8116 (OUTLIER) cc_final: 0.7561 (ttm110) REVERT: k 2 ASN cc_start: 0.7867 (p0) cc_final: 0.7561 (p0) REVERT: k 62 THR cc_start: 0.8651 (p) cc_final: 0.8245 (t) REVERT: k 192 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7676 (ttm170) REVERT: l 62 THR cc_start: 0.8863 (p) cc_final: 0.8590 (p) REVERT: l 124 SER cc_start: 0.8890 (p) cc_final: 0.8538 (t) REVERT: l 155 GLN cc_start: 0.8472 (mt0) cc_final: 0.8172 (mt0) REVERT: l 210 ASP cc_start: 0.7260 (m-30) cc_final: 0.7045 (m-30) REVERT: m 62 THR cc_start: 0.8762 (p) cc_final: 0.8433 (t) REVERT: m 192 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7543 (ttm170) REVERT: o 2 ASN cc_start: 0.7887 (p0) cc_final: 0.7580 (p0) REVERT: o 62 THR cc_start: 0.8647 (p) cc_final: 0.8228 (t) REVERT: o 192 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7705 (ttm170) REVERT: p 2 ASN cc_start: 0.7879 (p0) cc_final: 0.7506 (p0) REVERT: p 62 THR cc_start: 0.8732 (p) cc_final: 0.8433 (t) REVERT: p 155 GLN cc_start: 0.8397 (mt0) cc_final: 0.8059 (mt0) REVERT: p 189 TYR cc_start: 0.7142 (m-80) cc_final: 0.6863 (m-80) REVERT: p 265 HIS cc_start: 0.7186 (OUTLIER) cc_final: 0.6715 (m-70) REVERT: q 62 THR cc_start: 0.8777 (p) cc_final: 0.8450 (t) REVERT: q 192 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7497 (ttm170) REVERT: r 62 THR cc_start: 0.8867 (p) cc_final: 0.8594 (p) REVERT: r 124 SER cc_start: 0.8881 (p) cc_final: 0.8530 (t) REVERT: r 155 GLN cc_start: 0.8478 (mt0) cc_final: 0.8184 (mt0) REVERT: r 210 ASP cc_start: 0.7253 (m-30) cc_final: 0.7042 (m-30) REVERT: s 2 ASN cc_start: 0.7865 (p0) cc_final: 0.7478 (p0) REVERT: s 62 THR cc_start: 0.8648 (p) cc_final: 0.8254 (t) REVERT: s 192 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7675 (ttm170) REVERT: t 62 THR cc_start: 0.8864 (p) cc_final: 0.8591 (p) REVERT: t 124 SER cc_start: 0.8888 (p) cc_final: 0.8541 (t) REVERT: t 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8164 (mt0) REVERT: t 210 ASP cc_start: 0.7256 (m-30) cc_final: 0.7044 (m-30) REVERT: u 59 LYS cc_start: 0.8847 (tttm) cc_final: 0.8624 (ttpp) REVERT: u 192 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7559 (ttm110) REVERT: v 2 ASN cc_start: 0.7877 (p0) cc_final: 0.7504 (p0) REVERT: v 155 GLN cc_start: 0.8425 (mt0) cc_final: 0.8078 (mt0) REVERT: v 189 TYR cc_start: 0.7108 (m-80) cc_final: 0.6885 (m-80) REVERT: v 215 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8687 (pp) REVERT: v 265 HIS cc_start: 0.7187 (OUTLIER) cc_final: 0.6724 (m-70) REVERT: w 62 THR cc_start: 0.8766 (p) cc_final: 0.8439 (t) REVERT: w 192 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7493 (ttm170) REVERT: x 59 LYS cc_start: 0.8835 (tttm) cc_final: 0.8590 (ttpp) REVERT: x 192 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7560 (ttm110) REVERT: y 2 ASN cc_start: 0.7864 (p0) cc_final: 0.7476 (p0) REVERT: y 62 THR cc_start: 0.8632 (p) cc_final: 0.8244 (t) REVERT: y 192 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7673 (ttm170) REVERT: z 2 ASN cc_start: 0.7847 (p0) cc_final: 0.7477 (p0) REVERT: z 155 GLN cc_start: 0.8418 (mt0) cc_final: 0.8067 (mt0) REVERT: z 189 TYR cc_start: 0.7185 (m-80) cc_final: 0.6911 (m-80) REVERT: z 215 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8685 (pp) REVERT: z 265 HIS cc_start: 0.7177 (OUTLIER) cc_final: 0.6723 (m-70) REVERT: 0 62 THR cc_start: 0.8769 (p) cc_final: 0.8436 (t) REVERT: 1 62 THR cc_start: 0.8863 (p) cc_final: 0.8591 (p) REVERT: 1 124 SER cc_start: 0.8893 (p) cc_final: 0.8529 (t) REVERT: 1 155 GLN cc_start: 0.8471 (mt0) cc_final: 0.8164 (mt0) REVERT: 1 210 ASP cc_start: 0.7257 (m-30) cc_final: 0.7046 (m-30) REVERT: 2 62 THR cc_start: 0.8733 (p) cc_final: 0.8420 (t) REVERT: 2 192 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.7532 (ttm170) REVERT: 2 238 ASP cc_start: 0.8039 (m-30) cc_final: 0.7816 (m-30) REVERT: 3 2 ASN cc_start: 0.7857 (p0) cc_final: 0.7490 (p0) REVERT: 3 62 THR cc_start: 0.8726 (p) cc_final: 0.8444 (t) REVERT: 3 155 GLN cc_start: 0.8418 (mt0) cc_final: 0.8091 (mt0) REVERT: 3 189 TYR cc_start: 0.7188 (m-80) cc_final: 0.6923 (m-80) REVERT: 3 215 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8682 (pp) REVERT: 3 265 HIS cc_start: 0.7166 (OUTLIER) cc_final: 0.6699 (m-70) REVERT: 4 192 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7555 (ttm110) REVERT: 5 2 ASN cc_start: 0.7864 (p0) cc_final: 0.7563 (p0) REVERT: 5 62 THR cc_start: 0.8647 (p) cc_final: 0.8243 (t) REVERT: 5 192 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7655 (ttm170) REVERT: 6 62 THR cc_start: 0.8857 (p) cc_final: 0.8585 (p) REVERT: 6 124 SER cc_start: 0.8887 (p) cc_final: 0.8543 (t) REVERT: 6 155 GLN cc_start: 0.8475 (mt0) cc_final: 0.8169 (mt0) REVERT: 7 62 THR cc_start: 0.8861 (p) cc_final: 0.8589 (p) REVERT: 7 124 SER cc_start: 0.8884 (p) cc_final: 0.8540 (t) REVERT: 7 155 GLN cc_start: 0.8474 (mt0) cc_final: 0.8165 (mt0) REVERT: 7 210 ASP cc_start: 0.7252 (m-30) cc_final: 0.7044 (m-30) outliers start: 242 outliers final: 80 residues processed: 1629 average time/residue: 1.9702 time to fit residues: 4441.5446 Evaluate side-chains 1583 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1450 time to evaluate : 10.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 28 LYS Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 215 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 251 THR Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 251 THR Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 251 THR Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain R residue 215 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 251 THR Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 251 THR Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 251 THR Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 251 THR Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 251 THR Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 215 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 215 LEU Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 251 THR Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 251 THR Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 6 residue 215 LEU Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 5.9990 chunk 600 optimal weight: 6.9990 chunk 898 optimal weight: 2.9990 chunk 452 optimal weight: 2.9990 chunk 295 optimal weight: 8.9990 chunk 291 optimal weight: 10.0000 chunk 955 optimal weight: 10.0000 chunk 1024 optimal weight: 6.9990 chunk 743 optimal weight: 3.9990 chunk 140 optimal weight: 2.9990 chunk 1181 optimal weight: 8.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 GLN C 225 GLN D 196 ASN E 225 GLN H 155 GLN I 225 GLN J 225 GLN M 225 GLN N 196 ASN O 225 GLN P 196 ASN Q 225 GLN S 155 GLN U 225 GLN V 196 ASN W 225 GLN Y 225 GLN Z 225 GLN a 155 GLN d 225 GLN f 155 GLN h 225 GLN j 225 GLN k 155 GLN m 225 GLN n 225 GLN o 155 GLN p 196 ASN q 225 GLN s 155 GLN u 225 GLN w 225 GLN x 225 GLN y 155 GLN 0 225 GLN 4 225 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8537 moved from start: 0.2053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.031 124440 Z= 0.352 Angle : 0.548 6.809 169680 Z= 0.281 Chirality : 0.044 0.147 19800 Planarity : 0.004 0.037 22200 Dihedral : 4.318 19.275 17460 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.05 % Allowed : 16.48 % Favored : 81.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.07), residues: 15780 helix: 1.59 (0.07), residues: 5400 sheet: 0.87 (0.08), residues: 4320 loop : 0.82 (0.09), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP r 16 HIS 0.003 0.001 HIS B 237 PHE 0.016 0.002 PHE H 120 TYR 0.008 0.002 TYR E 5 ARG 0.007 0.001 ARG q 54 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1661 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1393 time to evaluate : 10.325 Fit side-chains REVERT: A 62 THR cc_start: 0.8762 (p) cc_final: 0.8399 (t) REVERT: A 192 ARG cc_start: 0.7959 (OUTLIER) cc_final: 0.7586 (ttm170) REVERT: A 238 ASP cc_start: 0.8320 (m-30) cc_final: 0.7967 (m-30) REVERT: B 62 THR cc_start: 0.8594 (p) cc_final: 0.8167 (t) REVERT: B 155 GLN cc_start: 0.8471 (mt0) cc_final: 0.8073 (mt0) REVERT: B 192 ARG cc_start: 0.8254 (OUTLIER) cc_final: 0.7727 (ttm170) REVERT: C 192 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7640 (ttm110) REVERT: D 62 THR cc_start: 0.8718 (p) cc_final: 0.8417 (t) REVERT: D 155 GLN cc_start: 0.8452 (mt0) cc_final: 0.8099 (mt0) REVERT: D 215 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8762 (pp) REVERT: D 265 HIS cc_start: 0.7237 (OUTLIER) cc_final: 0.6763 (m-70) REVERT: E 62 THR cc_start: 0.8764 (p) cc_final: 0.8409 (t) REVERT: E 192 ARG cc_start: 0.7956 (OUTLIER) cc_final: 0.7581 (ttm170) REVERT: E 238 ASP cc_start: 0.8300 (m-30) cc_final: 0.7956 (m-30) REVERT: F 62 THR cc_start: 0.8846 (p) cc_final: 0.8582 (p) REVERT: F 124 SER cc_start: 0.8885 (p) cc_final: 0.8603 (t) REVERT: F 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8157 (mt0) REVERT: G 155 GLN cc_start: 0.8425 (mt0) cc_final: 0.8108 (mt0) REVERT: G 215 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8758 (pp) REVERT: G 265 HIS cc_start: 0.7189 (OUTLIER) cc_final: 0.6711 (m-70) REVERT: H 62 THR cc_start: 0.8573 (p) cc_final: 0.8176 (t) REVERT: H 192 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7708 (ttm170) REVERT: I 192 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7625 (ttm110) REVERT: J 62 THR cc_start: 0.8730 (p) cc_final: 0.8382 (t) REVERT: J 192 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.7576 (ttm170) REVERT: K 62 THR cc_start: 0.8828 (p) cc_final: 0.8567 (p) REVERT: K 124 SER cc_start: 0.8885 (p) cc_final: 0.8602 (t) REVERT: K 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8150 (mt0) REVERT: L 62 THR cc_start: 0.8594 (p) cc_final: 0.8167 (t) REVERT: L 192 ARG cc_start: 0.8236 (OUTLIER) cc_final: 0.7700 (ttm170) REVERT: M 192 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7666 (ttm110) REVERT: N 62 THR cc_start: 0.8716 (p) cc_final: 0.8417 (t) REVERT: N 155 GLN cc_start: 0.8454 (mt0) cc_final: 0.8105 (mt0) REVERT: N 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8778 (pp) REVERT: N 265 HIS cc_start: 0.7240 (OUTLIER) cc_final: 0.6763 (m-70) REVERT: O 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8595 (ttmt) REVERT: O 192 ARG cc_start: 0.8101 (OUTLIER) cc_final: 0.7627 (ttm110) REVERT: O 264 SER cc_start: 0.8815 (OUTLIER) cc_final: 0.8611 (m) REVERT: P 62 THR cc_start: 0.8700 (p) cc_final: 0.8403 (t) REVERT: P 155 GLN cc_start: 0.8423 (mt0) cc_final: 0.8065 (mt0) REVERT: P 215 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8760 (pp) REVERT: P 265 HIS cc_start: 0.7187 (OUTLIER) cc_final: 0.6712 (m-70) REVERT: Q 62 THR cc_start: 0.8756 (p) cc_final: 0.8396 (t) REVERT: Q 192 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7584 (ttm170) REVERT: Q 238 ASP cc_start: 0.8298 (m-30) cc_final: 0.7950 (m-30) REVERT: R 62 THR cc_start: 0.8845 (p) cc_final: 0.8585 (p) REVERT: R 124 SER cc_start: 0.8888 (p) cc_final: 0.8599 (t) REVERT: R 155 GLN cc_start: 0.8443 (mt0) cc_final: 0.8152 (mt0) REVERT: S 62 THR cc_start: 0.8576 (p) cc_final: 0.8197 (t) REVERT: S 192 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7708 (ttm170) REVERT: T 62 THR cc_start: 0.8826 (p) cc_final: 0.8561 (p) REVERT: T 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8131 (mt0) REVERT: U 62 THR cc_start: 0.8726 (p) cc_final: 0.8382 (t) REVERT: U 192 ARG cc_start: 0.7956 (OUTLIER) cc_final: 0.7577 (ttm170) REVERT: U 238 ASP cc_start: 0.8321 (m-30) cc_final: 0.7980 (m-30) REVERT: V 62 THR cc_start: 0.8719 (p) cc_final: 0.8422 (t) REVERT: V 155 GLN cc_start: 0.8453 (mt0) cc_final: 0.8152 (mt0) REVERT: V 215 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8761 (pp) REVERT: V 265 HIS cc_start: 0.7242 (OUTLIER) cc_final: 0.6765 (m-70) REVERT: W 192 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7610 (ttm110) REVERT: W 264 SER cc_start: 0.8865 (OUTLIER) cc_final: 0.8633 (m) REVERT: X 62 THR cc_start: 0.8584 (p) cc_final: 0.8165 (t) REVERT: X 192 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.7717 (ttm170) REVERT: Y 62 THR cc_start: 0.8724 (p) cc_final: 0.8381 (t) REVERT: Y 192 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7581 (ttm170) REVERT: Y 238 ASP cc_start: 0.8296 (m-30) cc_final: 0.7958 (m-30) REVERT: Z 109 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8575 (ttmt) REVERT: Z 192 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7623 (ttm110) REVERT: Z 264 SER cc_start: 0.8740 (p) cc_final: 0.8501 (m) REVERT: a 62 THR cc_start: 0.8576 (p) cc_final: 0.8196 (t) REVERT: a 192 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7739 (ttm170) REVERT: b 62 THR cc_start: 0.8845 (p) cc_final: 0.8587 (p) REVERT: b 124 SER cc_start: 0.8887 (p) cc_final: 0.8600 (t) REVERT: b 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8159 (mt0) REVERT: c 62 THR cc_start: 0.8822 (p) cc_final: 0.8517 (t) REVERT: c 155 GLN cc_start: 0.8430 (mt0) cc_final: 0.8130 (mt0) REVERT: c 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8757 (pp) REVERT: c 265 HIS cc_start: 0.7239 (OUTLIER) cc_final: 0.6768 (m-70) REVERT: d 62 THR cc_start: 0.8724 (p) cc_final: 0.8378 (t) REVERT: d 192 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7582 (ttm170) REVERT: d 238 ASP cc_start: 0.8330 (m-30) cc_final: 0.7980 (m-30) REVERT: e 62 THR cc_start: 0.8847 (p) cc_final: 0.8589 (p) REVERT: e 124 SER cc_start: 0.8884 (p) cc_final: 0.8603 (t) REVERT: e 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8148 (mt0) REVERT: f 62 THR cc_start: 0.8598 (p) cc_final: 0.8173 (t) REVERT: f 192 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7703 (ttm170) REVERT: g 62 THR cc_start: 0.8704 (p) cc_final: 0.8401 (t) REVERT: g 155 GLN cc_start: 0.8459 (mt0) cc_final: 0.8161 (mt0) REVERT: g 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8778 (pp) REVERT: g 265 HIS cc_start: 0.7190 (OUTLIER) cc_final: 0.6714 (m-70) REVERT: h 192 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.7627 (ttm110) REVERT: h 264 SER cc_start: 0.8863 (OUTLIER) cc_final: 0.8630 (m) REVERT: i 62 THR cc_start: 0.8810 (p) cc_final: 0.8505 (t) REVERT: i 155 GLN cc_start: 0.8428 (mt0) cc_final: 0.8140 (mt0) REVERT: i 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8778 (pp) REVERT: i 265 HIS cc_start: 0.7193 (OUTLIER) cc_final: 0.6712 (m-70) REVERT: j 192 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.7629 (ttm110) REVERT: j 264 SER cc_start: 0.8863 (OUTLIER) cc_final: 0.8631 (m) REVERT: k 62 THR cc_start: 0.8595 (p) cc_final: 0.8171 (t) REVERT: k 192 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7717 (ttm170) REVERT: l 62 THR cc_start: 0.8846 (p) cc_final: 0.8582 (p) REVERT: l 124 SER cc_start: 0.8888 (p) cc_final: 0.8601 (t) REVERT: l 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8153 (mt0) REVERT: m 62 THR cc_start: 0.8764 (p) cc_final: 0.8403 (t) REVERT: m 192 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7585 (ttm170) REVERT: n 192 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7513 (ttm110) REVERT: o 62 THR cc_start: 0.8588 (p) cc_final: 0.8162 (t) REVERT: o 192 ARG cc_start: 0.8234 (OUTLIER) cc_final: 0.7706 (ttm170) REVERT: p 62 THR cc_start: 0.8704 (p) cc_final: 0.8404 (t) REVERT: p 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8146 (mt0) REVERT: p 215 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8778 (pp) REVERT: p 265 HIS cc_start: 0.7242 (OUTLIER) cc_final: 0.6767 (m-70) REVERT: q 62 THR cc_start: 0.8765 (p) cc_final: 0.8413 (t) REVERT: q 192 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7578 (ttm170) REVERT: r 62 THR cc_start: 0.8851 (p) cc_final: 0.8587 (p) REVERT: r 124 SER cc_start: 0.8887 (p) cc_final: 0.8599 (t) REVERT: r 155 GLN cc_start: 0.8444 (mt0) cc_final: 0.8154 (mt0) REVERT: s 62 THR cc_start: 0.8587 (p) cc_final: 0.8170 (t) REVERT: s 192 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7717 (ttm170) REVERT: t 62 THR cc_start: 0.8848 (p) cc_final: 0.8589 (p) REVERT: t 124 SER cc_start: 0.8885 (p) cc_final: 0.8607 (t) REVERT: t 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8152 (mt0) REVERT: u 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8626 (ttmt) REVERT: u 192 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7581 (ttm110) REVERT: u 264 SER cc_start: 0.8827 (OUTLIER) cc_final: 0.8618 (m) REVERT: v 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8160 (mt0) REVERT: v 215 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8759 (pp) REVERT: v 265 HIS cc_start: 0.7216 (OUTLIER) cc_final: 0.6736 (m-70) REVERT: w 62 THR cc_start: 0.8725 (p) cc_final: 0.8382 (t) REVERT: w 192 ARG cc_start: 0.7956 (OUTLIER) cc_final: 0.7580 (ttm170) REVERT: x 109 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8632 (ttmt) REVERT: x 192 ARG cc_start: 0.8163 (OUTLIER) cc_final: 0.7577 (ttm110) REVERT: x 264 SER cc_start: 0.8817 (OUTLIER) cc_final: 0.8614 (m) REVERT: y 62 THR cc_start: 0.8590 (p) cc_final: 0.8166 (t) REVERT: y 192 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7732 (ttm170) REVERT: z 155 GLN cc_start: 0.8428 (mt0) cc_final: 0.8136 (mt0) REVERT: z 215 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8761 (pp) REVERT: z 265 HIS cc_start: 0.7191 (OUTLIER) cc_final: 0.6709 (m-70) REVERT: 0 62 THR cc_start: 0.8732 (p) cc_final: 0.8383 (t) REVERT: 0 192 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7574 (ttm170) REVERT: 1 62 THR cc_start: 0.8847 (p) cc_final: 0.8581 (p) REVERT: 1 124 SER cc_start: 0.8878 (p) cc_final: 0.8572 (t) REVERT: 1 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8148 (mt0) REVERT: 2 62 THR cc_start: 0.8728 (p) cc_final: 0.8381 (t) REVERT: 2 192 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7580 (ttm170) REVERT: 2 238 ASP cc_start: 0.8326 (m-30) cc_final: 0.7971 (m-30) REVERT: 3 62 THR cc_start: 0.8715 (p) cc_final: 0.8418 (t) REVERT: 3 155 GLN cc_start: 0.8451 (mt0) cc_final: 0.8160 (mt0) REVERT: 3 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8760 (pp) REVERT: 3 265 HIS cc_start: 0.7242 (OUTLIER) cc_final: 0.6771 (m-70) REVERT: 4 192 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7573 (ttm110) REVERT: 4 264 SER cc_start: 0.8816 (OUTLIER) cc_final: 0.8611 (m) REVERT: 5 62 THR cc_start: 0.8594 (p) cc_final: 0.8170 (t) REVERT: 5 192 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7707 (ttm170) REVERT: 6 1 MET cc_start: 0.6109 (OUTLIER) cc_final: 0.5666 (mtp) REVERT: 6 62 THR cc_start: 0.8844 (p) cc_final: 0.8584 (p) REVERT: 6 124 SER cc_start: 0.8881 (p) cc_final: 0.8600 (t) REVERT: 6 155 GLN cc_start: 0.8442 (mt0) cc_final: 0.8148 (mt0) REVERT: 7 62 THR cc_start: 0.8845 (p) cc_final: 0.8588 (p) REVERT: 7 124 SER cc_start: 0.8882 (p) cc_final: 0.8604 (t) REVERT: 7 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8148 (mt0) outliers start: 268 outliers final: 120 residues processed: 1528 average time/residue: 1.9777 time to fit residues: 4234.7445 Evaluate side-chains 1570 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 1378 time to evaluate : 10.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 28 LYS Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 265 HIS Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 215 LEU Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 200 ASP Chi-restraints excluded: chain I residue 251 THR Chi-restraints excluded: chain I residue 264 SER Chi-restraints excluded: chain I residue 265 HIS Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 200 ASP Chi-restraints excluded: chain M residue 251 THR Chi-restraints excluded: chain M residue 264 SER Chi-restraints excluded: chain M residue 265 HIS Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 215 LEU Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 200 ASP Chi-restraints excluded: chain O residue 251 THR Chi-restraints excluded: chain O residue 264 SER Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain R residue 215 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain U residue 251 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 200 ASP Chi-restraints excluded: chain W residue 210 ASP Chi-restraints excluded: chain W residue 251 THR Chi-restraints excluded: chain W residue 264 SER Chi-restraints excluded: chain W residue 265 HIS Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 251 THR Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 215 LEU Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain h residue 251 THR Chi-restraints excluded: chain h residue 264 SER Chi-restraints excluded: chain h residue 265 HIS Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 210 ASP Chi-restraints excluded: chain j residue 251 THR Chi-restraints excluded: chain j residue 264 SER Chi-restraints excluded: chain j residue 265 HIS Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 192 ARG Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain n residue 251 THR Chi-restraints excluded: chain n residue 265 HIS Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 215 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 110 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 215 LEU Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain u residue 264 SER Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 109 LYS Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 251 THR Chi-restraints excluded: chain x residue 264 SER Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 0 residue 251 THR Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 2 residue 251 THR Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 251 THR Chi-restraints excluded: chain 4 residue 264 SER Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 6 residue 215 LEU Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 110 LYS Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 0.9980 chunk 1440 optimal weight: 3.9990 chunk 1314 optimal weight: 5.9990 chunk 1401 optimal weight: 8.9990 chunk 843 optimal weight: 0.5980 chunk 610 optimal weight: 0.7980 chunk 1100 optimal weight: 5.9990 chunk 429 optimal weight: 7.9990 chunk 1266 optimal weight: 0.9980 chunk 1325 optimal weight: 0.9980 chunk 1396 optimal weight: 1.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 196 ASN H 155 GLN V 196 ASN k 155 GLN p 196 ASN s 155 GLN y 155 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8473 moved from start: 0.2052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 124440 Z= 0.130 Angle : 0.429 5.815 169680 Z= 0.219 Chirality : 0.039 0.133 19800 Planarity : 0.003 0.031 22200 Dihedral : 3.756 17.577 17460 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.86 % Favored : 99.14 % Rotamer: Outliers : 1.54 % Allowed : 17.10 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.07), residues: 15780 helix: 2.08 (0.07), residues: 5400 sheet: 0.47 (0.08), residues: 4680 loop : 1.05 (0.10), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP W 16 HIS 0.003 0.001 HIS X 237 PHE 0.007 0.001 PHE H 82 TYR 0.005 0.001 TYR 2 189 ARG 0.006 0.000 ARG d 54 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1675 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1474 time to evaluate : 10.446 Fit side-chains REVERT: A 62 THR cc_start: 0.8753 (p) cc_final: 0.8428 (t) REVERT: A 192 ARG cc_start: 0.7903 (OUTLIER) cc_final: 0.7517 (ttm170) REVERT: B 2 ASN cc_start: 0.7853 (p0) cc_final: 0.7541 (p0) REVERT: B 62 THR cc_start: 0.8632 (p) cc_final: 0.8232 (t) REVERT: B 155 GLN cc_start: 0.8436 (mt0) cc_final: 0.8085 (mt0) REVERT: B 192 ARG cc_start: 0.8143 (OUTLIER) cc_final: 0.7659 (ttm170) REVERT: C 109 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: C 192 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7609 (ttm110) REVERT: D 2 ASN cc_start: 0.7911 (p0) cc_final: 0.7554 (p0) REVERT: D 62 THR cc_start: 0.8726 (p) cc_final: 0.8442 (t) REVERT: D 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8093 (mt0) REVERT: D 189 TYR cc_start: 0.7098 (m-80) cc_final: 0.6852 (m-80) REVERT: D 215 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8681 (pp) REVERT: D 265 HIS cc_start: 0.7206 (OUTLIER) cc_final: 0.6730 (m-70) REVERT: E 62 THR cc_start: 0.8756 (p) cc_final: 0.8431 (t) REVERT: E 192 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7508 (ttm170) REVERT: E 238 ASP cc_start: 0.8069 (m-30) cc_final: 0.7816 (m-30) REVERT: F 62 THR cc_start: 0.8864 (p) cc_final: 0.8598 (p) REVERT: F 124 SER cc_start: 0.8900 (p) cc_final: 0.8572 (t) REVERT: F 155 GLN cc_start: 0.8471 (mt0) cc_final: 0.8146 (mt0) REVERT: F 210 ASP cc_start: 0.7346 (m-30) cc_final: 0.7133 (m-30) REVERT: G 2 ASN cc_start: 0.7912 (p0) cc_final: 0.7552 (p0) REVERT: G 155 GLN cc_start: 0.8431 (mt0) cc_final: 0.8080 (mt0) REVERT: G 215 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8678 (pp) REVERT: G 265 HIS cc_start: 0.7206 (OUTLIER) cc_final: 0.6732 (m-70) REVERT: H 2 ASN cc_start: 0.7856 (p0) cc_final: 0.7537 (p0) REVERT: H 62 THR cc_start: 0.8628 (p) cc_final: 0.8231 (t) REVERT: H 192 ARG cc_start: 0.8175 (OUTLIER) cc_final: 0.7680 (ttm170) REVERT: I 1 MET cc_start: 0.6383 (mtt) cc_final: 0.5888 (mtp) REVERT: I 192 ARG cc_start: 0.8065 (OUTLIER) cc_final: 0.7611 (ttm110) REVERT: J 62 THR cc_start: 0.8734 (p) cc_final: 0.8415 (t) REVERT: J 192 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.7507 (ttm170) REVERT: K 62 THR cc_start: 0.8853 (p) cc_final: 0.8581 (p) REVERT: K 124 SER cc_start: 0.8898 (p) cc_final: 0.8563 (t) REVERT: K 155 GLN cc_start: 0.8447 (mt0) cc_final: 0.8125 (mt0) REVERT: K 210 ASP cc_start: 0.7390 (m-30) cc_final: 0.7167 (m-30) REVERT: L 2 ASN cc_start: 0.7871 (p0) cc_final: 0.7543 (p0) REVERT: L 62 THR cc_start: 0.8632 (p) cc_final: 0.8234 (t) REVERT: L 192 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7673 (ttm170) REVERT: M 109 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8609 (ttpp) REVERT: M 192 ARG cc_start: 0.8114 (OUTLIER) cc_final: 0.7561 (ttm110) REVERT: N 2 ASN cc_start: 0.7888 (p0) cc_final: 0.7522 (p0) REVERT: N 62 THR cc_start: 0.8728 (p) cc_final: 0.8441 (t) REVERT: N 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8071 (mt0) REVERT: N 189 TYR cc_start: 0.7092 (m-80) cc_final: 0.6877 (m-80) REVERT: N 265 HIS cc_start: 0.7209 (OUTLIER) cc_final: 0.6730 (m-70) REVERT: O 192 ARG cc_start: 0.8068 (OUTLIER) cc_final: 0.7613 (ttm110) REVERT: P 2 ASN cc_start: 0.7921 (p0) cc_final: 0.7563 (p0) REVERT: P 62 THR cc_start: 0.8708 (p) cc_final: 0.8416 (t) REVERT: P 155 GLN cc_start: 0.8437 (mt0) cc_final: 0.8150 (mt0) REVERT: P 159 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7689 (mm-30) REVERT: P 189 TYR cc_start: 0.7132 (m-80) cc_final: 0.6910 (m-80) REVERT: P 215 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8681 (pp) REVERT: P 265 HIS cc_start: 0.7207 (OUTLIER) cc_final: 0.6733 (m-70) REVERT: Q 62 THR cc_start: 0.8751 (p) cc_final: 0.8428 (t) REVERT: Q 192 ARG cc_start: 0.7904 (OUTLIER) cc_final: 0.7524 (ttm170) REVERT: Q 238 ASP cc_start: 0.8067 (m-30) cc_final: 0.7816 (m-30) REVERT: R 62 THR cc_start: 0.8862 (p) cc_final: 0.8596 (p) REVERT: R 124 SER cc_start: 0.8905 (p) cc_final: 0.8571 (t) REVERT: R 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8142 (mt0) REVERT: S 2 ASN cc_start: 0.7876 (p0) cc_final: 0.7542 (p0) REVERT: S 62 THR cc_start: 0.8628 (p) cc_final: 0.8233 (t) REVERT: S 192 ARG cc_start: 0.8175 (OUTLIER) cc_final: 0.7681 (ttm170) REVERT: T 62 THR cc_start: 0.8864 (p) cc_final: 0.8588 (p) REVERT: T 155 GLN cc_start: 0.8466 (mt0) cc_final: 0.8139 (mt0) REVERT: T 210 ASP cc_start: 0.7345 (m-30) cc_final: 0.7133 (m-30) REVERT: U 62 THR cc_start: 0.8727 (p) cc_final: 0.8410 (t) REVERT: U 192 ARG cc_start: 0.7904 (OUTLIER) cc_final: 0.7516 (ttm170) REVERT: U 238 ASP cc_start: 0.8074 (m-30) cc_final: 0.7833 (m-30) REVERT: V 2 ASN cc_start: 0.7868 (p0) cc_final: 0.7497 (p0) REVERT: V 62 THR cc_start: 0.8727 (p) cc_final: 0.8441 (t) REVERT: V 155 GLN cc_start: 0.8448 (mt0) cc_final: 0.8091 (mt0) REVERT: V 189 TYR cc_start: 0.7078 (m-80) cc_final: 0.6865 (m-80) REVERT: V 215 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8682 (pp) REVERT: V 265 HIS cc_start: 0.7212 (OUTLIER) cc_final: 0.6734 (m-70) REVERT: W 192 ARG cc_start: 0.8040 (OUTLIER) cc_final: 0.7591 (ttm110) REVERT: X 2 ASN cc_start: 0.7864 (p0) cc_final: 0.7533 (p0) REVERT: X 62 THR cc_start: 0.8628 (p) cc_final: 0.8232 (t) REVERT: X 192 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7688 (ttm170) REVERT: Y 62 THR cc_start: 0.8748 (p) cc_final: 0.8425 (t) REVERT: Y 192 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7517 (ttm170) REVERT: Y 238 ASP cc_start: 0.8065 (m-30) cc_final: 0.7807 (m-30) REVERT: Z 192 ARG cc_start: 0.8066 (OUTLIER) cc_final: 0.7605 (ttm110) REVERT: Z 264 SER cc_start: 0.8706 (p) cc_final: 0.8491 (m) REVERT: a 2 ASN cc_start: 0.7858 (p0) cc_final: 0.7529 (p0) REVERT: a 62 THR cc_start: 0.8629 (p) cc_final: 0.8233 (t) REVERT: a 192 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7660 (ttm170) REVERT: b 62 THR cc_start: 0.8858 (p) cc_final: 0.8594 (p) REVERT: b 124 SER cc_start: 0.8904 (p) cc_final: 0.8574 (t) REVERT: b 155 GLN cc_start: 0.8466 (mt0) cc_final: 0.8137 (mt0) REVERT: b 210 ASP cc_start: 0.7322 (m-30) cc_final: 0.7115 (m-30) REVERT: c 2 ASN cc_start: 0.7880 (p0) cc_final: 0.7514 (p0) REVERT: c 62 THR cc_start: 0.8728 (p) cc_final: 0.8437 (t) REVERT: c 155 GLN cc_start: 0.8421 (mt0) cc_final: 0.8072 (mt0) REVERT: c 189 TYR cc_start: 0.7094 (m-80) cc_final: 0.6768 (m-80) REVERT: c 215 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8676 (pp) REVERT: c 265 HIS cc_start: 0.7209 (OUTLIER) cc_final: 0.6736 (m-70) REVERT: d 62 THR cc_start: 0.8727 (p) cc_final: 0.8407 (t) REVERT: d 192 ARG cc_start: 0.7903 (OUTLIER) cc_final: 0.7514 (ttm170) REVERT: e 62 THR cc_start: 0.8864 (p) cc_final: 0.8600 (p) REVERT: e 124 SER cc_start: 0.8904 (p) cc_final: 0.8575 (t) REVERT: e 155 GLN cc_start: 0.8462 (mt0) cc_final: 0.8151 (mt0) REVERT: e 210 ASP cc_start: 0.7393 (m-30) cc_final: 0.7171 (m-30) REVERT: f 2 ASN cc_start: 0.7873 (p0) cc_final: 0.7542 (p0) REVERT: f 62 THR cc_start: 0.8632 (p) cc_final: 0.8236 (t) REVERT: f 192 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7700 (ttm170) REVERT: g 2 ASN cc_start: 0.7892 (p0) cc_final: 0.7528 (p0) REVERT: g 62 THR cc_start: 0.8710 (p) cc_final: 0.8420 (t) REVERT: g 155 GLN cc_start: 0.8434 (mt0) cc_final: 0.8089 (mt0) REVERT: g 189 TYR cc_start: 0.7124 (m-80) cc_final: 0.6894 (m-80) REVERT: g 265 HIS cc_start: 0.7208 (OUTLIER) cc_final: 0.6737 (m-70) REVERT: h 109 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: h 192 ARG cc_start: 0.8073 (OUTLIER) cc_final: 0.7612 (ttm110) REVERT: i 2 ASN cc_start: 0.7915 (p0) cc_final: 0.7549 (p0) REVERT: i 62 THR cc_start: 0.8712 (p) cc_final: 0.8425 (t) REVERT: i 155 GLN cc_start: 0.8421 (mt0) cc_final: 0.8076 (mt0) REVERT: i 189 TYR cc_start: 0.7116 (m-80) cc_final: 0.6781 (m-80) REVERT: i 265 HIS cc_start: 0.7210 (OUTLIER) cc_final: 0.6736 (m-70) REVERT: j 1 MET cc_start: 0.6377 (mtt) cc_final: 0.5885 (mtp) REVERT: j 109 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: j 192 ARG cc_start: 0.8075 (OUTLIER) cc_final: 0.7617 (ttm110) REVERT: k 2 ASN cc_start: 0.7878 (p0) cc_final: 0.7544 (p0) REVERT: k 62 THR cc_start: 0.8636 (p) cc_final: 0.8230 (t) REVERT: k 192 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7673 (ttm170) REVERT: l 62 THR cc_start: 0.8861 (p) cc_final: 0.8598 (p) REVERT: l 124 SER cc_start: 0.8904 (p) cc_final: 0.8573 (t) REVERT: l 155 GLN cc_start: 0.8463 (mt0) cc_final: 0.8137 (mt0) REVERT: l 210 ASP cc_start: 0.7392 (m-30) cc_final: 0.7173 (m-30) REVERT: m 62 THR cc_start: 0.8778 (p) cc_final: 0.8454 (t) REVERT: m 192 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7549 (ttm170) REVERT: n 1 MET cc_start: 0.6336 (mtt) cc_final: 0.5845 (mtp) REVERT: o 2 ASN cc_start: 0.7799 (p0) cc_final: 0.7468 (p0) REVERT: o 62 THR cc_start: 0.8624 (p) cc_final: 0.8230 (t) REVERT: o 192 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7674 (ttm170) REVERT: p 2 ASN cc_start: 0.7914 (p0) cc_final: 0.7546 (p0) REVERT: p 62 THR cc_start: 0.8707 (p) cc_final: 0.8423 (t) REVERT: p 155 GLN cc_start: 0.8419 (mt0) cc_final: 0.8070 (mt0) REVERT: p 189 TYR cc_start: 0.7170 (m-80) cc_final: 0.6923 (m-80) REVERT: p 265 HIS cc_start: 0.7209 (OUTLIER) cc_final: 0.6767 (m-70) REVERT: q 62 THR cc_start: 0.8761 (p) cc_final: 0.8433 (t) REVERT: q 192 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7518 (ttm170) REVERT: r 62 THR cc_start: 0.8864 (p) cc_final: 0.8602 (p) REVERT: r 124 SER cc_start: 0.8900 (p) cc_final: 0.8566 (t) REVERT: r 155 GLN cc_start: 0.8471 (mt0) cc_final: 0.8171 (mt0) REVERT: r 210 ASP cc_start: 0.7341 (m-30) cc_final: 0.7126 (m-30) REVERT: s 2 ASN cc_start: 0.7858 (p0) cc_final: 0.7538 (p0) REVERT: s 62 THR cc_start: 0.8647 (p) cc_final: 0.8240 (t) REVERT: s 192 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7674 (ttm170) REVERT: t 62 THR cc_start: 0.8863 (p) cc_final: 0.8597 (p) REVERT: t 124 SER cc_start: 0.8902 (p) cc_final: 0.8577 (t) REVERT: t 155 GLN cc_start: 0.8460 (mt0) cc_final: 0.8133 (mt0) REVERT: t 197 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.7028 (ptp-170) REVERT: t 210 ASP cc_start: 0.7344 (m-30) cc_final: 0.7137 (m-30) REVERT: u 1 MET cc_start: 0.6383 (mtt) cc_final: 0.5885 (mtp) REVERT: u 192 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7558 (ttm110) REVERT: v 2 ASN cc_start: 0.7911 (p0) cc_final: 0.7554 (p0) REVERT: v 155 GLN cc_start: 0.8426 (mt0) cc_final: 0.8080 (mt0) REVERT: v 189 TYR cc_start: 0.7138 (m-80) cc_final: 0.6910 (m-80) REVERT: v 215 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8680 (pp) REVERT: v 265 HIS cc_start: 0.7234 (OUTLIER) cc_final: 0.6758 (m-70) REVERT: w 62 THR cc_start: 0.8747 (p) cc_final: 0.8420 (t) REVERT: w 192 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.7516 (ttm170) REVERT: x 1 MET cc_start: 0.6375 (mtt) cc_final: 0.5884 (mtp) REVERT: x 192 ARG cc_start: 0.8116 (OUTLIER) cc_final: 0.7559 (ttm110) REVERT: y 2 ASN cc_start: 0.7876 (p0) cc_final: 0.7541 (p0) REVERT: y 62 THR cc_start: 0.8631 (p) cc_final: 0.8233 (t) REVERT: y 192 ARG cc_start: 0.8168 (OUTLIER) cc_final: 0.7682 (ttm170) REVERT: z 2 ASN cc_start: 0.7875 (p0) cc_final: 0.7510 (p0) REVERT: z 155 GLN cc_start: 0.8419 (mt0) cc_final: 0.8094 (mt0) REVERT: z 189 TYR cc_start: 0.7035 (m-80) cc_final: 0.6803 (m-80) REVERT: z 215 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8682 (pp) REVERT: z 265 HIS cc_start: 0.7207 (OUTLIER) cc_final: 0.6761 (m-70) REVERT: 0 62 THR cc_start: 0.8731 (p) cc_final: 0.8408 (t) REVERT: 0 192 ARG cc_start: 0.7888 (OUTLIER) cc_final: 0.7515 (ttm170) REVERT: 1 62 THR cc_start: 0.8862 (p) cc_final: 0.8597 (p) REVERT: 1 124 SER cc_start: 0.8905 (p) cc_final: 0.8570 (t) REVERT: 1 155 GLN cc_start: 0.8460 (mt0) cc_final: 0.8136 (mt0) REVERT: 1 210 ASP cc_start: 0.7343 (m-30) cc_final: 0.7134 (m-30) REVERT: 2 62 THR cc_start: 0.8731 (p) cc_final: 0.8410 (t) REVERT: 2 192 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7507 (ttm170) REVERT: 3 2 ASN cc_start: 0.7884 (p0) cc_final: 0.7517 (p0) REVERT: 3 62 THR cc_start: 0.8723 (p) cc_final: 0.8439 (t) REVERT: 3 155 GLN cc_start: 0.8446 (mt0) cc_final: 0.8123 (mt0) REVERT: 3 189 TYR cc_start: 0.7112 (m-80) cc_final: 0.6891 (m-80) REVERT: 3 215 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8682 (pp) REVERT: 3 265 HIS cc_start: 0.7209 (OUTLIER) cc_final: 0.6734 (m-70) REVERT: 4 1 MET cc_start: 0.6379 (mtt) cc_final: 0.5884 (mtp) REVERT: 4 192 ARG cc_start: 0.8089 (OUTLIER) cc_final: 0.7526 (ttm110) REVERT: 5 2 ASN cc_start: 0.7865 (p0) cc_final: 0.7538 (p0) REVERT: 5 62 THR cc_start: 0.8631 (p) cc_final: 0.8233 (t) REVERT: 5 192 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7688 (ttm170) REVERT: 6 1 MET cc_start: 0.5860 (OUTLIER) cc_final: 0.5591 (mtp) REVERT: 6 62 THR cc_start: 0.8860 (p) cc_final: 0.8594 (p) REVERT: 6 124 SER cc_start: 0.8901 (p) cc_final: 0.8572 (t) REVERT: 6 155 GLN cc_start: 0.8464 (mt0) cc_final: 0.8153 (mt0) REVERT: 6 210 ASP cc_start: 0.7320 (m-30) cc_final: 0.7113 (m-30) REVERT: 7 62 THR cc_start: 0.8861 (p) cc_final: 0.8599 (p) REVERT: 7 124 SER cc_start: 0.8903 (p) cc_final: 0.8580 (t) REVERT: 7 155 GLN cc_start: 0.8465 (mt0) cc_final: 0.8150 (mt0) REVERT: 7 210 ASP cc_start: 0.7346 (m-30) cc_final: 0.7136 (m-30) outliers start: 201 outliers final: 109 residues processed: 1576 average time/residue: 1.9367 time to fit residues: 4226.1372 Evaluate side-chains 1614 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1444 time to evaluate : 10.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 109 LYS Chi-restraints excluded: chain C residue 192 ARG Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 215 LEU Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 192 ARG Chi-restraints excluded: chain I residue 251 THR Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 251 THR Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 192 ARG Chi-restraints excluded: chain O residue 251 THR Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain R residue 215 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 192 ARG Chi-restraints excluded: chain W residue 210 ASP Chi-restraints excluded: chain W residue 251 THR Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 192 ARG Chi-restraints excluded: chain Z residue 251 THR Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 192 ARG Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain h residue 251 THR Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 192 ARG Chi-restraints excluded: chain j residue 210 ASP Chi-restraints excluded: chain j residue 251 THR Chi-restraints excluded: chain k residue 192 ARG Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain n residue 251 THR Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 21 LEU Chi-restraints excluded: chain r residue 215 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 110 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 197 ARG Chi-restraints excluded: chain t residue 215 LEU Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 251 THR Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 251 THR Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 6 residue 215 LEU Chi-restraints excluded: chain 7 residue 28 LYS Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 6.9990 chunk 1481 optimal weight: 0.0770 chunk 904 optimal weight: 7.9990 chunk 702 optimal weight: 10.0000 chunk 1029 optimal weight: 0.6980 chunk 1554 optimal weight: 2.9990 chunk 1430 optimal weight: 5.9990 chunk 1237 optimal weight: 1.9990 chunk 128 optimal weight: 0.7980 chunk 955 optimal weight: 0.9990 chunk 758 optimal weight: 9.9990 overall best weight: 0.9142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 225 GLN D 196 ASN I 225 GLN M 225 GLN N 196 ASN O 225 GLN V 196 ASN W 225 GLN Z 225 GLN h 225 GLN j 225 GLN k 155 GLN n 225 GLN o 155 GLN s 155 GLN u 225 GLN x 225 GLN y 155 GLN 4 225 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8468 moved from start: 0.2063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 124440 Z= 0.132 Angle : 0.426 5.687 169680 Z= 0.216 Chirality : 0.039 0.132 19800 Planarity : 0.003 0.036 22200 Dihedral : 3.654 17.077 17460 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 1.32 % Allowed : 17.56 % Favored : 81.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.80 (0.07), residues: 15780 helix: 2.16 (0.07), residues: 5400 sheet: 0.46 (0.08), residues: 4680 loop : 1.12 (0.10), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP d 16 HIS 0.003 0.001 HIS f 237 PHE 0.008 0.001 PHE X 120 TYR 0.005 0.001 TYR a 123 ARG 0.008 0.000 ARG q 54 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1637 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1464 time to evaluate : 10.422 Fit side-chains REVERT: A 62 THR cc_start: 0.8764 (p) cc_final: 0.8433 (t) REVERT: A 192 ARG cc_start: 0.7903 (OUTLIER) cc_final: 0.7524 (ttm170) REVERT: B 2 ASN cc_start: 0.7804 (p0) cc_final: 0.7469 (p0) REVERT: B 62 THR cc_start: 0.8650 (p) cc_final: 0.8256 (t) REVERT: B 192 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7672 (ttm170) REVERT: D 2 ASN cc_start: 0.7912 (p0) cc_final: 0.7546 (p0) REVERT: D 62 THR cc_start: 0.8735 (p) cc_final: 0.8461 (t) REVERT: D 155 GLN cc_start: 0.8440 (mt0) cc_final: 0.8084 (mt0) REVERT: D 189 TYR cc_start: 0.7170 (m-80) cc_final: 0.6930 (m-80) REVERT: D 215 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8677 (pp) REVERT: D 265 HIS cc_start: 0.7201 (OUTLIER) cc_final: 0.6754 (m-70) REVERT: E 62 THR cc_start: 0.8790 (p) cc_final: 0.8472 (t) REVERT: E 192 ARG cc_start: 0.7900 (OUTLIER) cc_final: 0.7532 (ttm170) REVERT: E 238 ASP cc_start: 0.8084 (m-30) cc_final: 0.7823 (m-30) REVERT: F 62 THR cc_start: 0.8880 (p) cc_final: 0.8618 (p) REVERT: F 124 SER cc_start: 0.8872 (p) cc_final: 0.8534 (t) REVERT: F 155 GLN cc_start: 0.8483 (mt0) cc_final: 0.8187 (mt0) REVERT: F 210 ASP cc_start: 0.7313 (m-30) cc_final: 0.7105 (m-30) REVERT: G 2 ASN cc_start: 0.7940 (p0) cc_final: 0.7576 (p0) REVERT: G 155 GLN cc_start: 0.8411 (mt0) cc_final: 0.8084 (mt0) REVERT: G 215 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8676 (pp) REVERT: G 265 HIS cc_start: 0.7247 (OUTLIER) cc_final: 0.6783 (m-70) REVERT: H 2 ASN cc_start: 0.7823 (p0) cc_final: 0.7477 (p0) REVERT: H 62 THR cc_start: 0.8642 (p) cc_final: 0.8260 (t) REVERT: H 192 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7671 (ttm170) REVERT: I 1 MET cc_start: 0.6436 (mtt) cc_final: 0.5996 (mtp) REVERT: I 109 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8528 (ttmt) REVERT: J 62 THR cc_start: 0.8763 (p) cc_final: 0.8430 (t) REVERT: J 192 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7528 (ttm170) REVERT: K 62 THR cc_start: 0.8884 (p) cc_final: 0.8619 (p) REVERT: K 124 SER cc_start: 0.8867 (p) cc_final: 0.8524 (t) REVERT: K 155 GLN cc_start: 0.8478 (mt0) cc_final: 0.8175 (mt0) REVERT: K 210 ASP cc_start: 0.7302 (m-30) cc_final: 0.7101 (m-30) REVERT: L 2 ASN cc_start: 0.7884 (p0) cc_final: 0.7482 (p0) REVERT: L 62 THR cc_start: 0.8650 (p) cc_final: 0.8256 (t) REVERT: L 192 ARG cc_start: 0.8170 (OUTLIER) cc_final: 0.7684 (ttm170) REVERT: M 109 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8486 (ttmt) REVERT: M 192 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7474 (ttm110) REVERT: N 2 ASN cc_start: 0.7904 (p0) cc_final: 0.7534 (p0) REVERT: N 62 THR cc_start: 0.8736 (p) cc_final: 0.8460 (t) REVERT: N 155 GLN cc_start: 0.8441 (mt0) cc_final: 0.8070 (mt0) REVERT: N 189 TYR cc_start: 0.7097 (m-80) cc_final: 0.6896 (m-80) REVERT: N 265 HIS cc_start: 0.7202 (OUTLIER) cc_final: 0.6755 (m-70) REVERT: O 1 MET cc_start: 0.6352 (mtt) cc_final: 0.5905 (mtp) REVERT: P 2 ASN cc_start: 0.7935 (p0) cc_final: 0.7572 (p0) REVERT: P 62 THR cc_start: 0.8715 (p) cc_final: 0.8438 (t) REVERT: P 155 GLN cc_start: 0.8439 (mt0) cc_final: 0.8111 (mt0) REVERT: P 159 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7695 (mm-30) REVERT: P 189 TYR cc_start: 0.7200 (m-80) cc_final: 0.6896 (m-80) REVERT: P 215 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8680 (pp) REVERT: P 265 HIS cc_start: 0.7242 (OUTLIER) cc_final: 0.6781 (m-70) REVERT: Q 62 THR cc_start: 0.8763 (p) cc_final: 0.8438 (t) REVERT: Q 192 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7528 (ttm170) REVERT: Q 238 ASP cc_start: 0.8078 (m-30) cc_final: 0.7816 (m-30) REVERT: R 62 THR cc_start: 0.8880 (p) cc_final: 0.8620 (p) REVERT: R 124 SER cc_start: 0.8869 (p) cc_final: 0.8526 (t) REVERT: R 155 GLN cc_start: 0.8484 (mt0) cc_final: 0.8187 (mt0) REVERT: R 210 ASP cc_start: 0.7318 (m-30) cc_final: 0.7107 (m-30) REVERT: S 2 ASN cc_start: 0.7886 (p0) cc_final: 0.7476 (p0) REVERT: S 62 THR cc_start: 0.8646 (p) cc_final: 0.8259 (t) REVERT: S 192 ARG cc_start: 0.8178 (OUTLIER) cc_final: 0.7691 (ttm170) REVERT: T 62 THR cc_start: 0.8881 (p) cc_final: 0.8608 (p) REVERT: T 155 GLN cc_start: 0.8482 (mt0) cc_final: 0.8166 (mt0) REVERT: U 62 THR cc_start: 0.8756 (p) cc_final: 0.8426 (t) REVERT: U 192 ARG cc_start: 0.7911 (OUTLIER) cc_final: 0.7525 (ttm170) REVERT: V 2 ASN cc_start: 0.7892 (p0) cc_final: 0.7520 (p0) REVERT: V 62 THR cc_start: 0.8733 (p) cc_final: 0.8460 (t) REVERT: V 155 GLN cc_start: 0.8447 (mt0) cc_final: 0.8102 (mt0) REVERT: V 189 TYR cc_start: 0.7124 (m-80) cc_final: 0.6897 (m-80) REVERT: V 215 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8679 (pp) REVERT: V 265 HIS cc_start: 0.7206 (OUTLIER) cc_final: 0.6756 (m-70) REVERT: X 2 ASN cc_start: 0.7835 (p0) cc_final: 0.7526 (p0) REVERT: X 62 THR cc_start: 0.8649 (p) cc_final: 0.8260 (t) REVERT: X 192 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.7690 (ttm170) REVERT: Y 62 THR cc_start: 0.8761 (p) cc_final: 0.8429 (t) REVERT: Y 192 ARG cc_start: 0.7887 (OUTLIER) cc_final: 0.7535 (ttm170) REVERT: Y 238 ASP cc_start: 0.8090 (m-30) cc_final: 0.7823 (m-30) REVERT: Z 1 MET cc_start: 0.6382 (mtt) cc_final: 0.5900 (mtp) REVERT: Z 264 SER cc_start: 0.8721 (p) cc_final: 0.8513 (m) REVERT: a 2 ASN cc_start: 0.7829 (p0) cc_final: 0.7485 (p0) REVERT: a 62 THR cc_start: 0.8641 (p) cc_final: 0.8261 (t) REVERT: a 192 ARG cc_start: 0.8137 (OUTLIER) cc_final: 0.7662 (ttm170) REVERT: b 62 THR cc_start: 0.8863 (p) cc_final: 0.8600 (p) REVERT: b 124 SER cc_start: 0.8873 (p) cc_final: 0.8529 (t) REVERT: b 155 GLN cc_start: 0.8480 (mt0) cc_final: 0.8186 (mt0) REVERT: b 210 ASP cc_start: 0.7302 (m-30) cc_final: 0.7095 (m-30) REVERT: c 2 ASN cc_start: 0.7897 (p0) cc_final: 0.7528 (p0) REVERT: c 62 THR cc_start: 0.8734 (p) cc_final: 0.8458 (t) REVERT: c 155 GLN cc_start: 0.8427 (mt0) cc_final: 0.8085 (mt0) REVERT: c 189 TYR cc_start: 0.7124 (m-80) cc_final: 0.6825 (m-80) REVERT: c 215 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8675 (pp) REVERT: c 265 HIS cc_start: 0.7202 (OUTLIER) cc_final: 0.6756 (m-70) REVERT: d 62 THR cc_start: 0.8760 (p) cc_final: 0.8428 (t) REVERT: d 192 ARG cc_start: 0.7905 (OUTLIER) cc_final: 0.7524 (ttm170) REVERT: e 62 THR cc_start: 0.8866 (p) cc_final: 0.8601 (p) REVERT: e 124 SER cc_start: 0.8869 (p) cc_final: 0.8531 (t) REVERT: e 155 GLN cc_start: 0.8477 (mt0) cc_final: 0.8178 (mt0) REVERT: e 210 ASP cc_start: 0.7312 (m-30) cc_final: 0.7104 (m-30) REVERT: f 2 ASN cc_start: 0.7822 (p0) cc_final: 0.7476 (p0) REVERT: f 62 THR cc_start: 0.8651 (p) cc_final: 0.8266 (t) REVERT: f 192 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7683 (ttm170) REVERT: g 2 ASN cc_start: 0.7903 (p0) cc_final: 0.7534 (p0) REVERT: g 62 THR cc_start: 0.8718 (p) cc_final: 0.8440 (t) REVERT: g 155 GLN cc_start: 0.8415 (mt0) cc_final: 0.8089 (mt0) REVERT: g 189 TYR cc_start: 0.7198 (m-80) cc_final: 0.6979 (m-80) REVERT: g 265 HIS cc_start: 0.7245 (OUTLIER) cc_final: 0.6785 (m-70) REVERT: h 1 MET cc_start: 0.6328 (mtt) cc_final: 0.5834 (mtp) REVERT: i 2 ASN cc_start: 0.7913 (p0) cc_final: 0.7544 (p0) REVERT: i 62 THR cc_start: 0.8719 (p) cc_final: 0.8442 (t) REVERT: i 155 GLN cc_start: 0.8424 (mt0) cc_final: 0.8084 (mt0) REVERT: i 189 TYR cc_start: 0.7121 (m-80) cc_final: 0.6804 (m-80) REVERT: i 265 HIS cc_start: 0.7245 (OUTLIER) cc_final: 0.6782 (m-70) REVERT: j 1 MET cc_start: 0.6427 (mtt) cc_final: 0.5977 (mtp) REVERT: j 109 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8491 (ttmt) REVERT: k 2 ASN cc_start: 0.7829 (p0) cc_final: 0.7480 (p0) REVERT: k 62 THR cc_start: 0.8652 (p) cc_final: 0.8267 (t) REVERT: l 62 THR cc_start: 0.8877 (p) cc_final: 0.8614 (p) REVERT: l 124 SER cc_start: 0.8874 (p) cc_final: 0.8532 (t) REVERT: l 155 GLN cc_start: 0.8481 (mt0) cc_final: 0.8187 (mt0) REVERT: l 210 ASP cc_start: 0.7319 (m-30) cc_final: 0.7106 (m-30) REVERT: m 62 THR cc_start: 0.8787 (p) cc_final: 0.8463 (t) REVERT: m 192 ARG cc_start: 0.7888 (OUTLIER) cc_final: 0.7535 (ttm170) REVERT: n 1 MET cc_start: 0.6432 (mtt) cc_final: 0.5997 (mtp) REVERT: o 2 ASN cc_start: 0.7833 (p0) cc_final: 0.7489 (p0) REVERT: o 62 THR cc_start: 0.8642 (p) cc_final: 0.8263 (t) REVERT: o 192 ARG cc_start: 0.8174 (OUTLIER) cc_final: 0.7672 (ttm170) REVERT: p 2 ASN cc_start: 0.7932 (p0) cc_final: 0.7569 (p0) REVERT: p 62 THR cc_start: 0.8721 (p) cc_final: 0.8443 (t) REVERT: p 155 GLN cc_start: 0.8421 (mt0) cc_final: 0.8079 (mt0) REVERT: p 189 TYR cc_start: 0.7177 (m-80) cc_final: 0.6939 (m-80) REVERT: p 265 HIS cc_start: 0.7201 (OUTLIER) cc_final: 0.6756 (m-70) REVERT: q 62 THR cc_start: 0.8795 (p) cc_final: 0.8473 (t) REVERT: q 192 ARG cc_start: 0.7888 (OUTLIER) cc_final: 0.7534 (ttm170) REVERT: r 62 THR cc_start: 0.8864 (p) cc_final: 0.8590 (p) REVERT: r 124 SER cc_start: 0.8874 (p) cc_final: 0.8533 (t) REVERT: r 155 GLN cc_start: 0.8487 (mt0) cc_final: 0.8202 (mt0) REVERT: s 2 ASN cc_start: 0.7824 (p0) cc_final: 0.7478 (p0) REVERT: s 62 THR cc_start: 0.8646 (p) cc_final: 0.8255 (t) REVERT: s 192 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.7672 (ttm170) REVERT: t 62 THR cc_start: 0.8878 (p) cc_final: 0.8615 (p) REVERT: t 124 SER cc_start: 0.8872 (p) cc_final: 0.8532 (t) REVERT: t 155 GLN cc_start: 0.8474 (mt0) cc_final: 0.8177 (mt0) REVERT: t 197 ARG cc_start: 0.7556 (OUTLIER) cc_final: 0.6998 (ptp-170) REVERT: u 1 MET cc_start: 0.6426 (mtt) cc_final: 0.5985 (mtp) REVERT: u 192 ARG cc_start: 0.8048 (OUTLIER) cc_final: 0.7476 (ttm110) REVERT: v 2 ASN cc_start: 0.7912 (p0) cc_final: 0.7543 (p0) REVERT: v 155 GLN cc_start: 0.8429 (mt0) cc_final: 0.8091 (mt0) REVERT: v 189 TYR cc_start: 0.7206 (m-80) cc_final: 0.6950 (m-80) REVERT: v 215 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8673 (pp) REVERT: v 265 HIS cc_start: 0.7244 (OUTLIER) cc_final: 0.6787 (m-70) REVERT: w 62 THR cc_start: 0.8764 (p) cc_final: 0.8431 (t) REVERT: w 192 ARG cc_start: 0.7905 (OUTLIER) cc_final: 0.7528 (ttm170) REVERT: x 1 MET cc_start: 0.6425 (mtt) cc_final: 0.5984 (mtp) REVERT: x 192 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.7478 (ttm110) REVERT: y 2 ASN cc_start: 0.7890 (p0) cc_final: 0.7480 (p0) REVERT: y 62 THR cc_start: 0.8646 (p) cc_final: 0.8263 (t) REVERT: y 192 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7660 (ttm170) REVERT: z 2 ASN cc_start: 0.7889 (p0) cc_final: 0.7519 (p0) REVERT: z 155 GLN cc_start: 0.8445 (mt0) cc_final: 0.8104 (mt0) REVERT: z 189 TYR cc_start: 0.7223 (m-80) cc_final: 0.6929 (m-80) REVERT: z 215 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8674 (pp) REVERT: z 265 HIS cc_start: 0.7181 (OUTLIER) cc_final: 0.6727 (m-70) REVERT: 0 62 THR cc_start: 0.8762 (p) cc_final: 0.8429 (t) REVERT: 0 192 ARG cc_start: 0.7880 (OUTLIER) cc_final: 0.7530 (ttm170) REVERT: 1 62 THR cc_start: 0.8878 (p) cc_final: 0.8617 (p) REVERT: 1 124 SER cc_start: 0.8877 (p) cc_final: 0.8531 (t) REVERT: 1 155 GLN cc_start: 0.8476 (mt0) cc_final: 0.8178 (mt0) REVERT: 1 210 ASP cc_start: 0.7311 (m-30) cc_final: 0.7109 (m-30) REVERT: 2 62 THR cc_start: 0.8762 (p) cc_final: 0.8434 (t) REVERT: 2 192 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7527 (ttm170) REVERT: 3 2 ASN cc_start: 0.7905 (p0) cc_final: 0.7533 (p0) REVERT: 3 62 THR cc_start: 0.8731 (p) cc_final: 0.8456 (t) REVERT: 3 155 GLN cc_start: 0.8447 (mt0) cc_final: 0.8123 (mt0) REVERT: 3 189 TYR cc_start: 0.7216 (m-80) cc_final: 0.6970 (m-80) REVERT: 3 215 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8680 (pp) REVERT: 3 265 HIS cc_start: 0.7207 (OUTLIER) cc_final: 0.6760 (m-70) REVERT: 4 1 MET cc_start: 0.6430 (mtt) cc_final: 0.5987 (mtp) REVERT: 4 192 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.7469 (ttm110) REVERT: 5 2 ASN cc_start: 0.7882 (p0) cc_final: 0.7509 (p0) REVERT: 5 62 THR cc_start: 0.8648 (p) cc_final: 0.8264 (t) REVERT: 5 192 ARG cc_start: 0.8192 (OUTLIER) cc_final: 0.7687 (ttm170) REVERT: 6 1 MET cc_start: 0.5857 (OUTLIER) cc_final: 0.5593 (mtp) REVERT: 6 62 THR cc_start: 0.8864 (p) cc_final: 0.8599 (p) REVERT: 6 124 SER cc_start: 0.8868 (p) cc_final: 0.8527 (t) REVERT: 6 155 GLN cc_start: 0.8480 (mt0) cc_final: 0.8177 (mt0) REVERT: 7 62 THR cc_start: 0.8866 (p) cc_final: 0.8606 (p) REVERT: 7 124 SER cc_start: 0.8875 (p) cc_final: 0.8537 (t) REVERT: 7 155 GLN cc_start: 0.8478 (mt0) cc_final: 0.8175 (mt0) outliers start: 173 outliers final: 110 residues processed: 1543 average time/residue: 1.9026 time to fit residues: 4086.7730 Evaluate side-chains 1628 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1466 time to evaluate : 10.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 192 ARG Chi-restraints excluded: chain B residue 192 ARG Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 215 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 265 HIS Chi-restraints excluded: chain E residue 83 THR Chi-restraints excluded: chain E residue 192 ARG Chi-restraints excluded: chain F residue 28 LYS Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 215 LEU Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 216 THR Chi-restraints excluded: chain G residue 265 HIS Chi-restraints excluded: chain H residue 192 ARG Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain I residue 83 THR Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 251 THR Chi-restraints excluded: chain J residue 83 THR Chi-restraints excluded: chain J residue 192 ARG Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 192 ARG Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 109 LYS Chi-restraints excluded: chain M residue 192 ARG Chi-restraints excluded: chain M residue 251 THR Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 216 THR Chi-restraints excluded: chain N residue 265 HIS Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 251 THR Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 265 HIS Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 192 ARG Chi-restraints excluded: chain R residue 110 LYS Chi-restraints excluded: chain R residue 151 ASP Chi-restraints excluded: chain R residue 215 LEU Chi-restraints excluded: chain S residue 192 ARG Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 192 ARG Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 106 GLU Chi-restraints excluded: chain V residue 215 LEU Chi-restraints excluded: chain V residue 216 THR Chi-restraints excluded: chain V residue 265 HIS Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 210 ASP Chi-restraints excluded: chain W residue 251 THR Chi-restraints excluded: chain X residue 192 ARG Chi-restraints excluded: chain X residue 216 THR Chi-restraints excluded: chain Y residue 83 THR Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 251 THR Chi-restraints excluded: chain a residue 192 ARG Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 151 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 215 LEU Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 265 HIS Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 192 ARG Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 192 ARG Chi-restraints excluded: chain f residue 216 THR Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 216 THR Chi-restraints excluded: chain g residue 265 HIS Chi-restraints excluded: chain h residue 83 THR Chi-restraints excluded: chain h residue 210 ASP Chi-restraints excluded: chain h residue 251 THR Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 265 HIS Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 210 ASP Chi-restraints excluded: chain j residue 251 THR Chi-restraints excluded: chain k residue 216 THR Chi-restraints excluded: chain l residue 28 LYS Chi-restraints excluded: chain l residue 151 ASP Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 192 ARG Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 210 ASP Chi-restraints excluded: chain n residue 251 THR Chi-restraints excluded: chain o residue 192 ARG Chi-restraints excluded: chain o residue 216 THR Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 216 THR Chi-restraints excluded: chain p residue 265 HIS Chi-restraints excluded: chain q residue 83 THR Chi-restraints excluded: chain q residue 192 ARG Chi-restraints excluded: chain r residue 21 LEU Chi-restraints excluded: chain r residue 215 LEU Chi-restraints excluded: chain s residue 192 ARG Chi-restraints excluded: chain s residue 216 THR Chi-restraints excluded: chain t residue 28 LYS Chi-restraints excluded: chain t residue 110 LYS Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 197 ARG Chi-restraints excluded: chain t residue 215 LEU Chi-restraints excluded: chain u residue 83 THR Chi-restraints excluded: chain u residue 192 ARG Chi-restraints excluded: chain u residue 210 ASP Chi-restraints excluded: chain u residue 251 THR Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 215 LEU Chi-restraints excluded: chain v residue 216 THR Chi-restraints excluded: chain v residue 265 HIS Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 192 ARG Chi-restraints excluded: chain x residue 83 THR Chi-restraints excluded: chain x residue 192 ARG Chi-restraints excluded: chain x residue 251 THR Chi-restraints excluded: chain y residue 192 ARG Chi-restraints excluded: chain y residue 216 THR Chi-restraints excluded: chain z residue 83 THR Chi-restraints excluded: chain z residue 215 LEU Chi-restraints excluded: chain z residue 216 THR Chi-restraints excluded: chain z residue 265 HIS Chi-restraints excluded: chain 0 residue 83 THR Chi-restraints excluded: chain 0 residue 192 ARG Chi-restraints excluded: chain 1 residue 28 LYS Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 83 THR Chi-restraints excluded: chain 2 residue 192 ARG Chi-restraints excluded: chain 3 residue 83 THR Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 3 residue 216 THR Chi-restraints excluded: chain 3 residue 265 HIS Chi-restraints excluded: chain 4 residue 83 THR Chi-restraints excluded: chain 4 residue 192 ARG Chi-restraints excluded: chain 4 residue 251 THR Chi-restraints excluded: chain 5 residue 192 ARG Chi-restraints excluded: chain 5 residue 216 THR Chi-restraints excluded: chain 6 residue 1 MET Chi-restraints excluded: chain 6 residue 151 ASP Chi-restraints excluded: chain 6 residue 215 LEU Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 0.9980 chunk 1318 optimal weight: 0.0980 chunk 379 optimal weight: 0.9990 chunk 1141 optimal weight: 5.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 10.0000 chunk 1239 optimal weight: 4.9990 chunk 518 optimal weight: 6.9990 chunk 1272 optimal weight: 10.0000 chunk 156 optimal weight: 6.9990 chunk 228 optimal weight: 0.1980 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 225 GLN D 196 ASN I 225 GLN M 225 GLN N 196 ASN O 225 GLN V 196 ASN W 225 GLN Z 225 GLN h 225 GLN j 225 GLN n 225 GLN o 155 GLN u 225 GLN x 225 GLN 4 225 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.120056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3191 r_free = 0.3191 target = 0.107902 restraints weight = 142450.012| |-----------------------------------------------------------------------------| r_work (start): 0.3191 rms_B_bonded: 0.88 r_work: 0.3114 rms_B_bonded: 1.24 restraints_weight: 0.5000 r_work: 0.3018 rms_B_bonded: 2.17 restraints_weight: 0.2500 r_work (final): 0.3018 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.2037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 124440 Z= 0.168 Angle : 0.447 5.609 169680 Z= 0.227 Chirality : 0.040 0.134 19800 Planarity : 0.004 0.037 22200 Dihedral : 3.790 17.517 17460 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 1.35 % Allowed : 17.51 % Favored : 81.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.76 (0.07), residues: 15780 helix: 2.08 (0.07), residues: 5400 sheet: 0.46 (0.08), residues: 4680 loop : 1.11 (0.10), residues: 5700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP d 16 HIS 0.003 0.001 HIS S 237 PHE 0.009 0.001 PHE 5 82 TYR 0.006 0.001 TYR U 5 ARG 0.009 0.000 ARG q 54 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54767.89 seconds wall clock time: 940 minutes 30.23 seconds (56430.23 seconds total)