Starting phenix.real_space_refine on Sat Mar 23 21:55:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yev_33778/03_2024/7yev_33778_trim_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.035 sd= 0.179 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 8 6.06 5 S 772 5.16 5 C 93213 2.51 5 N 24995 2.21 5 O 27405 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 850": "OD1" <-> "OD2" Residue "L ASP 850": "OD1" <-> "OD2" Residue "R TYR 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 146393 Number of models: 1 Model: "" Number of chains: 35 Chain: "1" Number of atoms: 1041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1041 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "2" Number of atoms: 1035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1035 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 8, 'TRANS': 130} Chain breaks: 1 Chain: "3" Number of atoms: 1030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1030 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 8, 'TRANS': 129} Chain breaks: 1 Chain: "4" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 967 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 8, 'TRANS': 122} Chain breaks: 2 Chain: "5" Number of atoms: 1041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1041 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "A" Number of atoms: 8868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1128, 8868 Classifications: {'peptide': 1128} Link IDs: {'PTRANS': 90, 'TRANS': 1037} Chain: "B" Number of atoms: 8442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1073, 8442 Classifications: {'peptide': 1073} Link IDs: {'PTRANS': 86, 'TRANS': 986} Chain breaks: 1 Chain: "C" Number of atoms: 8583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1088, 8583 Classifications: {'peptide': 1088} Link IDs: {'PTRANS': 86, 'TRANS': 1001} Chain breaks: 1 Chain: "D" Number of atoms: 8300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1050, 8300 Classifications: {'peptide': 1050} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 963} Chain breaks: 1 Chain: "E" Number of atoms: 8385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8385 Classifications: {'peptide': 1061} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "H" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 9913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1253, 9913 Classifications: {'peptide': 1253} Link IDs: {'PTRANS': 75, 'TRANS': 1177} Chain breaks: 1 Chain: "U" Number of atoms: 5322 Number of conformers: 1 Conformer: "" Number of residues, atoms: 668, 5322 Classifications: {'peptide': 668} Link IDs: {'PTRANS': 34, 'TRANS': 633} Chain breaks: 4 Chain: "a" Number of atoms: 8571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8571 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 87, 'TRANS': 999} Chain breaks: 1 Chain: "b" Number of atoms: 8571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8571 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 87, 'TRANS': 999} Chain breaks: 1 Chain: "c" Number of atoms: 8539 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1082, 8539 Classifications: {'peptide': 1082} Link IDs: {'PTRANS': 87, 'TRANS': 994} Chain breaks: 2 Chain: "d" Number of atoms: 8571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8571 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 87, 'TRANS': 999} Chain breaks: 1 Chain: "e" Number of atoms: 8571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8571 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 87, 'TRANS': 999} Chain breaks: 1 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Classifications: {'peptide': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "I" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Classifications: {'peptide': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "J" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Classifications: {'peptide': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "K" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Classifications: {'peptide': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "L" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Classifications: {'peptide': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5381 SG CYS A 183 178.625 117.891 129.650 1.00193.17 S ATOM 5404 SG CYS A 186 175.230 118.751 128.351 1.00190.19 S ATOM 14065 SG CYS B 183 182.003 111.822 150.492 1.00176.76 S ATOM 14088 SG CYS B 186 183.243 114.949 152.713 1.00167.66 S ATOM 22455 SG CYS C 183 159.245 129.117 141.646 1.00168.40 S ATOM A02KB SG CYS a 183 255.883 75.636 118.120 1.00 97.39 S ATOM A02KY SG CYS a 186 252.279 78.419 116.941 1.00 91.15 S ATOM A096E SG CYS b 183 115.851 51.087 102.661 1.00 93.60 S ATOM A0971 SG CYS b 186 115.313 54.593 102.609 1.00 90.16 S ATOM A0FSR SG CYS c 183 41.652 156.964 168.538 1.00103.22 S ATOM A0FTE SG CYS c 186 46.105 158.243 167.407 1.00 97.01 S ATOM A0MDO SG CYS d 183 139.377 248.360 224.311 1.00 94.77 S ATOM A0MEB SG CYS d 186 142.047 246.750 221.393 1.00 89.09 S ATOM A0SZR SG CYS e 183 271.569 198.641 193.244 1.00 99.70 S ATOM A0T0E SG CYS e 186 268.377 196.796 190.750 1.00 90.12 S Time building chain proxies: 54.27, per 1000 atoms: 0.37 Number of scatterers: 146393 At special positions: 0 Unit cell: (337.28, 295.12, 278.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 8 29.99 S 772 16.00 O 27405 8.00 N 24995 7.00 C 93213 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=13, symmetry=0 Number of additional bonds: simple=13, symmetry=0 Coordination: Other bonds: Time building additional restraints: 40.75 Conformation dependent library (CDL) restraints added in 18.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2001 " pdb="ZN ZN A2001 " - pdb=" SG CYS A 183 " pdb="ZN ZN A2001 " - pdb=" NE2 HIS A 199 " pdb="ZN ZN A2001 " - pdb=" SG CYS A 186 " pdb=" ZN B2001 " pdb="ZN ZN B2001 " - pdb=" NE2 HIS B 203 " pdb="ZN ZN B2001 " - pdb=" NE2 HIS B 199 " pdb="ZN ZN B2001 " - pdb=" SG CYS B 186 " pdb="ZN ZN B2001 " - pdb=" SG CYS B 183 " pdb=" ZN C2001 " pdb="ZN ZN C2001 " - pdb=" NE2 HIS C 203 " pdb="ZN ZN C2001 " - pdb=" SG CYS C 183 " pdb=" ZN a2001 " pdb="ZN ZN a2001 " - pdb=" NE2 HIS a 199 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 186 " pdb="ZN ZN a2001 " - pdb=" SG CYS a 183 " pdb=" ZN b2001 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 203 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 199 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 183 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 186 " pdb=" ZN c1301 " pdb="ZN ZN c1301 " - pdb=" NE2 HIS c 203 " pdb="ZN ZN c1301 " - pdb=" SG CYS c 186 " pdb="ZN ZN c1301 " - pdb=" NE2 HIS c 199 " pdb="ZN ZN c1301 " - pdb=" SG CYS c 183 " pdb=" ZN d1301 " pdb="ZN ZN d1301 " - pdb=" SG CYS d 186 " pdb="ZN ZN d1301 " - pdb=" SG CYS d 183 " pdb="ZN ZN d1301 " - pdb=" NE2 HIS d 203 " pdb="ZN ZN d1301 " - pdb=" NE2 HIS d 199 " pdb=" ZN e1301 " pdb="ZN ZN e1301 " - pdb=" NE2 HIS e 203 " pdb="ZN ZN e1301 " - pdb=" NE2 HIS e 199 " pdb="ZN ZN e1301 " - pdb=" SG CYS e 186 " pdb="ZN ZN e1301 " - pdb=" SG CYS e 183 " Number of angles added : 10 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35298 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 605 helices and 154 sheets defined 42.2% alpha, 11.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 75.03 Creating SS restraints... Processing helix chain '1' and resid 58 through 71 removed outlier: 4.118A pdb=" N LYS 1 64 " --> pdb=" O ALA 1 60 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N SER 1 68 " --> pdb=" O LYS 1 64 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ALA 1 69 " --> pdb=" O ALA 1 65 " (cutoff:3.500A) Processing helix chain '1' and resid 93 through 114 Processing helix chain '1' and resid 149 through 162 removed outlier: 4.854A pdb=" N ILE 1 161 " --> pdb=" O ALA 1 157 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL 1 162 " --> pdb=" O THR 1 158 " (cutoff:3.500A) Processing helix chain '5' and resid 58 through 71 removed outlier: 4.678A pdb=" N LEU 5 71 " --> pdb=" O GLU 5 67 " (cutoff:3.500A) Processing helix chain '5' and resid 93 through 114 Processing helix chain '5' and resid 149 through 162 removed outlier: 4.664A pdb=" N ILE 5 161 " --> pdb=" O ALA 5 157 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL 5 162 " --> pdb=" O THR 5 158 " (cutoff:3.500A) Processing helix chain '2' and resid 58 through 71 removed outlier: 3.717A pdb=" N SER 2 68 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LEU 2 71 " --> pdb=" O GLU 2 67 " (cutoff:3.500A) Processing helix chain '2' and resid 93 through 114 removed outlier: 3.659A pdb=" N THR 2 113 " --> pdb=" O GLN 2 109 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLU 2 114 " --> pdb=" O ALA 2 110 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 162 removed outlier: 4.454A pdb=" N ILE 2 161 " --> pdb=" O ALA 2 157 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL 2 162 " --> pdb=" O THR 2 158 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 71 removed outlier: 3.961A pdb=" N SER 3 68 " --> pdb=" O LYS 3 64 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA 3 69 " --> pdb=" O ALA 3 65 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU 3 71 " --> pdb=" O GLU 3 67 " (cutoff:3.500A) Processing helix chain '3' and resid 93 through 114 removed outlier: 3.606A pdb=" N LYS 3 111 " --> pdb=" O LYS 3 107 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP 3 112 " --> pdb=" O LYS 3 108 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N THR 3 113 " --> pdb=" O GLN 3 109 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLU 3 114 " --> pdb=" O ALA 3 110 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 162 removed outlier: 4.548A pdb=" N ILE 3 161 " --> pdb=" O ALA 3 157 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N VAL 3 162 " --> pdb=" O THR 3 158 " (cutoff:3.500A) Processing helix chain '4' and resid 58 through 71 removed outlier: 4.746A pdb=" N VAL 4 62 " --> pdb=" O GLY 4 58 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N SER 4 68 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA 4 69 " --> pdb=" O ALA 4 65 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 114 removed outlier: 4.009A pdb=" N THR 4 113 " --> pdb=" O GLN 4 109 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLU 4 114 " --> pdb=" O ALA 4 110 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 162 removed outlier: 4.450A pdb=" N ILE 4 161 " --> pdb=" O ALA 4 157 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL 4 162 " --> pdb=" O THR 4 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 163 removed outlier: 3.777A pdb=" N ARG A 153 " --> pdb=" O PRO A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 205 removed outlier: 3.654A pdb=" N HIS A 203 " --> pdb=" O HIS A 199 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLY A 204 " --> pdb=" O VAL A 200 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N LEU A 205 " --> pdb=" O ALA A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 231 removed outlier: 3.870A pdb=" N HIS A 219 " --> pdb=" O GLU A 215 " (cutoff:3.500A) Proline residue: A 231 - end of helix Processing helix chain 'A' and resid 241 through 249 removed outlier: 6.168A pdb=" N ALA A 245 " --> pdb=" O ASN A 241 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN A 246 " --> pdb=" O ARG A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 291 removed outlier: 4.286A pdb=" N TYR A 290 " --> pdb=" O PHE A 286 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA A 291 " --> pdb=" O THR A 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 286 through 291' Processing helix chain 'A' and resid 331 through 338 removed outlier: 4.421A pdb=" N PHE A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLN A 337 " --> pdb=" O HIS A 333 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N LEU A 338 " --> pdb=" O LEU A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 370 removed outlier: 4.242A pdb=" N PHE A 354 " --> pdb=" O ASN A 350 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ARG A 355 " --> pdb=" O PRO A 351 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N ALA A 356 " --> pdb=" O LEU A 352 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN A 369 " --> pdb=" O PHE A 365 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LEU A 370 " --> pdb=" O VAL A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 399 through 408 removed outlier: 4.598A pdb=" N TYR A 403 " --> pdb=" O ALA A 399 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N SER A 404 " --> pdb=" O GLU A 400 " (cutoff:3.500A) Proline residue: A 408 - end of helix Processing helix chain 'A' and resid 417 through 427 removed outlier: 3.765A pdb=" N SER A 425 " --> pdb=" O ASN A 421 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N CYS A 426 " --> pdb=" O PHE A 422 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N VAL A 427 " --> pdb=" O VAL A 423 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 473 Processing helix chain 'A' and resid 475 through 488 Processing helix chain 'A' and resid 510 through 526 Processing helix chain 'A' and resid 528 through 547 removed outlier: 3.913A pdb=" N ILE A 532 " --> pdb=" O ASN A 528 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN A 533 " --> pdb=" O ALA A 529 " (cutoff:3.500A) Proline residue: A 534 - end of helix removed outlier: 3.640A pdb=" N ARG A 545 " --> pdb=" O VAL A 541 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE A 546 " --> pdb=" O LEU A 542 " (cutoff:3.500A) Processing helix chain 'A' and resid 552 through 563 removed outlier: 4.511A pdb=" N ILE A 556 " --> pdb=" O ASP A 552 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N SER A 557 " --> pdb=" O PRO A 553 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N THR A 562 " --> pdb=" O ASN A 558 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N VAL A 563 " --> pdb=" O THR A 559 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 582 removed outlier: 3.779A pdb=" N ILE A 577 " --> pdb=" O PRO A 573 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU A 578 " --> pdb=" O ALA A 574 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ARG A 582 " --> pdb=" O LEU A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 588 through 601 removed outlier: 4.633A pdb=" N ARG A 592 " --> pdb=" O PHE A 588 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASN A 601 " --> pdb=" O GLY A 597 " (cutoff:3.500A) Processing helix chain 'A' and resid 609 through 614 removed outlier: 4.097A pdb=" N TYR A 613 " --> pdb=" O ASP A 609 " (cutoff:3.500A) Proline residue: A 614 - end of helix No H-bonds generated for 'chain 'A' and resid 609 through 614' Processing helix chain 'A' and resid 622 through 637 Proline residue: A 637 - end of helix Processing helix chain 'A' and resid 643 through 657 removed outlier: 3.809A pdb=" N LEU A 652 " --> pdb=" O ALA A 648 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL A 657 " --> pdb=" O ALA A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 685 through 691 removed outlier: 4.368A pdb=" N ILE A 691 " --> pdb=" O CYS A 687 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 712 Processing helix chain 'A' and resid 759 through 778 removed outlier: 3.955A pdb=" N ASN A 778 " --> pdb=" O ASN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 786 through 803 removed outlier: 5.503A pdb=" N VAL A 790 " --> pdb=" O THR A 786 " (cutoff:3.500A) Processing helix chain 'A' and resid 806 through 813 Processing helix chain 'A' and resid 814 through 824 Proline residue: A 824 - end of helix Processing helix chain 'A' and resid 859 through 868 removed outlier: 5.376A pdb=" N SER A 865 " --> pdb=" O ALA A 861 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N THR A 866 " --> pdb=" O LEU A 862 " (cutoff:3.500A) Processing helix chain 'A' and resid 878 through 889 removed outlier: 3.773A pdb=" N ALA A 885 " --> pdb=" O ALA A 881 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLY A 889 " --> pdb=" O ALA A 885 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 939 removed outlier: 4.244A pdb=" N TYR A 906 " --> pdb=" O ALA A 902 " (cutoff:3.500A) Proline residue: A 907 - end of helix removed outlier: 3.541A pdb=" N ASP A 911 " --> pdb=" O PRO A 907 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N THR A 912 " --> pdb=" O MET A 908 " (cutoff:3.500A) removed outlier: 7.511A pdb=" N GLU A 913 " --> pdb=" O TYR A 909 " (cutoff:3.500A) removed outlier: 8.680A pdb=" N VAL A 914 " --> pdb=" O ALA A 910 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N PHE A 915 " --> pdb=" O ASP A 911 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N SER A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASN A 917 " --> pdb=" O GLU A 913 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU A 918 " --> pdb=" O VAL A 914 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N GLN A 919 " --> pdb=" O PHE A 915 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ARG A 920 " --> pdb=" O SER A 916 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN A 937 " --> pdb=" O THR A 933 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE A 938 " --> pdb=" O LEU A 934 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 978 removed outlier: 4.426A pdb=" N PHE A 977 " --> pdb=" O MET A 973 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP A 978 " --> pdb=" O LYS A 974 " (cutoff:3.500A) Processing helix chain 'A' and resid 984 through 991 removed outlier: 3.582A pdb=" N LEU A 988 " --> pdb=" O LEU A 984 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER A 989 " --> pdb=" O GLU A 985 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLY A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N ASP A 991 " --> pdb=" O LEU A 987 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 984 through 991' Processing helix chain 'A' and resid 1018 through 1035 Processing helix chain 'A' and resid 1062 through 1067 removed outlier: 4.361A pdb=" N VAL A1066 " --> pdb=" O PRO A1062 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N PHE A1067 " --> pdb=" O PRO A1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1062 through 1067' Processing helix chain 'A' and resid 1111 through 1119 removed outlier: 3.860A pdb=" N TRP A1115 " --> pdb=" O PRO A1111 " (cutoff:3.500A) Processing helix chain 'A' and resid 1120 through 1131 removed outlier: 4.473A pdb=" N LYS A1131 " --> pdb=" O ASP A1127 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1170 removed outlier: 4.231A pdb=" N ALA A1165 " --> pdb=" O ASN A1161 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TRP A1166 " --> pdb=" O LEU A1162 " (cutoff:3.500A) Processing helix chain 'A' and resid 1228 through 1233 removed outlier: 3.861A pdb=" N TYR A1232 " --> pdb=" O PRO A1228 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASN A1233 " --> pdb=" O VAL A1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1228 through 1233' Processing helix chain 'A' and resid 1266 through 1271 removed outlier: 3.938A pdb=" N VAL A1270 " --> pdb=" O PRO A1266 " (cutoff:3.500A) Processing helix chain 'A' and resid 674 through 679 removed outlier: 3.540A pdb=" N PHE A 678 " --> pdb=" O ALA A 675 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N SER A 679 " --> pdb=" O SER A 676 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 206 removed outlier: 4.046A pdb=" N ALA B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N HIS B 203 " --> pdb=" O HIS B 199 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY B 204 " --> pdb=" O VAL B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 238 through 249 Processing helix chain 'B' and resid 286 through 291 removed outlier: 4.489A pdb=" N TYR B 290 " --> pdb=" O PHE B 286 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA B 291 " --> pdb=" O THR B 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 286 through 291' Processing helix chain 'B' and resid 331 through 337 removed outlier: 4.643A pdb=" N PHE B 335 " --> pdb=" O ASN B 331 " (cutoff:3.500A) Processing helix chain 'B' and resid 353 through 370 removed outlier: 3.999A pdb=" N ASN B 357 " --> pdb=" O MET B 353 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU B 370 " --> pdb=" O VAL B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 399 through 408 removed outlier: 4.059A pdb=" N TYR B 403 " --> pdb=" O ALA B 399 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N SER B 404 " --> pdb=" O GLU B 400 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N TYR B 407 " --> pdb=" O TYR B 403 " (cutoff:3.500A) Proline residue: B 408 - end of helix Processing helix chain 'B' and resid 417 through 427 removed outlier: 5.174A pdb=" N VAL B 427 " --> pdb=" O VAL B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 473 Processing helix chain 'B' and resid 475 through 488 Processing helix chain 'B' and resid 510 through 526 Processing helix chain 'B' and resid 528 through 547 removed outlier: 6.409A pdb=" N ILE B 532 " --> pdb=" O ASN B 528 " (cutoff:3.500A) Proline residue: B 534 - end of helix removed outlier: 3.776A pdb=" N ILE B 546 " --> pdb=" O LEU B 542 " (cutoff:3.500A) Processing helix chain 'B' and resid 553 through 563 removed outlier: 3.836A pdb=" N SER B 557 " --> pdb=" O PRO B 553 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N THR B 562 " --> pdb=" O ASN B 558 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N VAL B 563 " --> pdb=" O THR B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 582 Processing helix chain 'B' and resid 588 through 601 removed outlier: 4.445A pdb=" N TRP B 598 " --> pdb=" O ALA B 594 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N LEU B 599 " --> pdb=" O LEU B 595 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N TYR B 600 " --> pdb=" O ALA B 596 " (cutoff:3.500A) Processing helix chain 'B' and resid 622 through 637 removed outlier: 4.435A pdb=" N LEU B 626 " --> pdb=" O SER B 622 " (cutoff:3.500A) Proline residue: B 637 - end of helix Processing helix chain 'B' and resid 643 through 657 removed outlier: 4.483A pdb=" N VAL B 657 " --> pdb=" O ALA B 653 " (cutoff:3.500A) Processing helix chain 'B' and resid 674 through 679 removed outlier: 4.610A pdb=" N PHE B 678 " --> pdb=" O ARG B 674 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N SER B 679 " --> pdb=" O ALA B 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 674 through 679' Processing helix chain 'B' and resid 685 through 691 removed outlier: 3.824A pdb=" N MET B 689 " --> pdb=" O PRO B 685 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE B 691 " --> pdb=" O CYS B 687 " (cutoff:3.500A) Processing helix chain 'B' and resid 699 through 712 Processing helix chain 'B' and resid 759 through 783 removed outlier: 3.904A pdb=" N ASN B 778 " --> pdb=" O ASN B 774 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N GLN B 779 " --> pdb=" O LEU B 775 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ARG B 780 " --> pdb=" O VAL B 776 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N TYR B 781 " --> pdb=" O ASP B 777 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLN B 782 " --> pdb=" O ASN B 778 " (cutoff:3.500A) Proline residue: B 783 - end of helix Processing helix chain 'B' and resid 786 through 803 removed outlier: 3.545A pdb=" N SER B 791 " --> pdb=" O GLN B 787 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LEU B 797 " --> pdb=" O MET B 793 " (cutoff:3.500A) Processing helix chain 'B' and resid 806 through 813 Processing helix chain 'B' and resid 814 through 826 Proline residue: B 824 - end of helix Processing helix chain 'B' and resid 859 through 864 Processing helix chain 'B' and resid 878 through 889 removed outlier: 3.724A pdb=" N ILE B 882 " --> pdb=" O ASP B 878 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N GLY B 889 " --> pdb=" O ALA B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 896 through 939 removed outlier: 4.314A pdb=" N TYR B 906 " --> pdb=" O ALA B 902 " (cutoff:3.500A) Proline residue: B 907 - end of helix removed outlier: 5.699A pdb=" N THR B 912 " --> pdb=" O MET B 908 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N GLU B 913 " --> pdb=" O TYR B 909 " (cutoff:3.500A) removed outlier: 8.681A pdb=" N VAL B 914 " --> pdb=" O ALA B 910 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N PHE B 915 " --> pdb=" O ASP B 911 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN B 917 " --> pdb=" O GLU B 913 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU B 918 " --> pdb=" O VAL B 914 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLN B 919 " --> pdb=" O PHE B 915 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG B 920 " --> pdb=" O SER B 916 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLN B 937 " --> pdb=" O THR B 933 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILE B 938 " --> pdb=" O LEU B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 978 removed outlier: 4.623A pdb=" N PHE B 977 " --> pdb=" O MET B 973 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASP B 978 " --> pdb=" O LYS B 974 " (cutoff:3.500A) Processing helix chain 'B' and resid 984 through 989 removed outlier: 4.076A pdb=" N SER B 989 " --> pdb=" O GLU B 985 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1035 Processing helix chain 'B' and resid 1062 through 1067 removed outlier: 4.366A pdb=" N VAL B1066 " --> pdb=" O PRO B1062 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N PHE B1067 " --> pdb=" O PRO B1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1062 through 1067' Processing helix chain 'B' and resid 1111 through 1119 removed outlier: 3.824A pdb=" N TRP B1115 " --> pdb=" O PRO B1111 " (cutoff:3.500A) Processing helix chain 'B' and resid 1120 through 1132 removed outlier: 3.598A pdb=" N GLN B1124 " --> pdb=" O ARG B1120 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLN B1125 " --> pdb=" O TYR B1121 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N ALA B1128 " --> pdb=" O GLN B1124 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N TRP B1129 " --> pdb=" O GLN B1125 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS B1131 " --> pdb=" O ASP B1127 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR B1132 " --> pdb=" O ALA B1128 " (cutoff:3.500A) Processing helix chain 'B' and resid 1159 through 1170 removed outlier: 4.223A pdb=" N ALA B1165 " --> pdb=" O ASN B1161 " (cutoff:3.500A) Processing helix chain 'B' and resid 1228 through 1233 removed outlier: 3.708A pdb=" N TYR B1232 " --> pdb=" O PRO B1228 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASN B1233 " --> pdb=" O VAL B1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1228 through 1233' Processing helix chain 'B' and resid 1266 through 1271 removed outlier: 3.549A pdb=" N VAL B1270 " --> pdb=" O PRO B1266 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 203 Processing helix chain 'C' and resid 213 through 228 Processing helix chain 'C' and resid 230 through 235 removed outlier: 4.146A pdb=" N GLN C 234 " --> pdb=" O HIS C 230 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N VAL C 235 " --> pdb=" O PRO C 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 230 through 235' Processing helix chain 'C' and resid 245 through 250 removed outlier: 4.101A pdb=" N HIS C 249 " --> pdb=" O ALA C 245 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ALA C 250 " --> pdb=" O GLN C 246 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 245 through 250' Processing helix chain 'C' and resid 286 through 291 removed outlier: 3.900A pdb=" N TYR C 290 " --> pdb=" O PHE C 286 " (cutoff:3.500A) Processing helix chain 'C' and resid 331 through 337 removed outlier: 4.722A pdb=" N PHE C 335 " --> pdb=" O ASN C 331 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS C 336 " --> pdb=" O ILE C 332 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N GLN C 337 " --> pdb=" O HIS C 333 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 331 through 337' Processing helix chain 'C' and resid 350 through 370 removed outlier: 3.997A pdb=" N PHE C 354 " --> pdb=" O ASN C 350 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N ARG C 355 " --> pdb=" O PRO C 351 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N ALA C 356 " --> pdb=" O LEU C 352 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LEU C 370 " --> pdb=" O VAL C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 401 through 408 removed outlier: 4.033A pdb=" N ILE C 405 " --> pdb=" O LYS C 401 " (cutoff:3.500A) Proline residue: C 408 - end of helix Processing helix chain 'C' and resid 417 through 427 removed outlier: 5.145A pdb=" N VAL C 427 " --> pdb=" O VAL C 423 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 473 Processing helix chain 'C' and resid 475 through 488 Processing helix chain 'C' and resid 510 through 526 removed outlier: 3.865A pdb=" N ARG C 514 " --> pdb=" O SER C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 528 through 547 removed outlier: 6.792A pdb=" N ILE C 532 " --> pdb=" O ASN C 528 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLN C 533 " --> pdb=" O ALA C 529 " (cutoff:3.500A) Proline residue: C 534 - end of helix removed outlier: 3.596A pdb=" N ILE C 546 " --> pdb=" O LEU C 542 " (cutoff:3.500A) Processing helix chain 'C' and resid 553 through 563 removed outlier: 4.277A pdb=" N VAL C 563 " --> pdb=" O THR C 559 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 582 removed outlier: 5.632A pdb=" N ARG C 582 " --> pdb=" O LEU C 578 " (cutoff:3.500A) Processing helix chain 'C' and resid 589 through 601 removed outlier: 4.010A pdb=" N TRP C 598 " --> pdb=" O ALA C 594 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LEU C 599 " --> pdb=" O LEU C 595 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N TYR C 600 " --> pdb=" O ALA C 596 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASN C 601 " --> pdb=" O GLY C 597 " (cutoff:3.500A) Processing helix chain 'C' and resid 622 through 636 removed outlier: 3.713A pdb=" N PHE C 630 " --> pdb=" O LEU C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 643 through 657 removed outlier: 4.169A pdb=" N VAL C 657 " --> pdb=" O ALA C 653 " (cutoff:3.500A) Processing helix chain 'C' and resid 685 through 691 removed outlier: 4.325A pdb=" N ILE C 691 " --> pdb=" O CYS C 687 " (cutoff:3.500A) Processing helix chain 'C' and resid 699 through 712 removed outlier: 3.902A pdb=" N ARG C 703 " --> pdb=" O ALA C 699 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLN C 704 " --> pdb=" O PRO C 700 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 778 removed outlier: 4.053A pdb=" N ASN C 763 " --> pdb=" O ASN C 759 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N ASN C 778 " --> pdb=" O ASN C 774 " (cutoff:3.500A) Processing helix chain 'C' and resid 786 through 803 removed outlier: 3.778A pdb=" N ARG C 794 " --> pdb=" O VAL C 790 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY C 795 " --> pdb=" O SER C 791 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR C 796 " --> pdb=" O SER C 792 " (cutoff:3.500A) Processing helix chain 'C' and resid 806 through 813 Processing helix chain 'C' and resid 814 through 824 Proline residue: C 824 - end of helix Processing helix chain 'C' and resid 859 through 867 removed outlier: 5.250A pdb=" N SER C 865 " --> pdb=" O ALA C 861 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N THR C 866 " --> pdb=" O LEU C 862 " (cutoff:3.500A) Processing helix chain 'C' and resid 878 through 889 removed outlier: 4.584A pdb=" N GLY C 889 " --> pdb=" O ALA C 885 " (cutoff:3.500A) Processing helix chain 'C' and resid 896 through 911 removed outlier: 3.901A pdb=" N ALA C 902 " --> pdb=" O ASN C 898 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N TYR C 906 " --> pdb=" O ALA C 902 " (cutoff:3.500A) Proline residue: C 907 - end of helix removed outlier: 3.836A pdb=" N ASP C 911 " --> pdb=" O PRO C 907 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 939 removed outlier: 3.902A pdb=" N ASN C 917 " --> pdb=" O GLU C 913 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA C 936 " --> pdb=" O VAL C 932 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLN C 937 " --> pdb=" O THR C 933 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ILE C 938 " --> pdb=" O LEU C 934 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 978 removed outlier: 4.594A pdb=" N PHE C 977 " --> pdb=" O MET C 973 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ASP C 978 " --> pdb=" O LYS C 974 " (cutoff:3.500A) Processing helix chain 'C' and resid 984 through 989 removed outlier: 4.185A pdb=" N LEU C 988 " --> pdb=" O LEU C 984 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N SER C 989 " --> pdb=" O GLU C 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 984 through 989' Processing helix chain 'C' and resid 1018 through 1035 removed outlier: 4.033A pdb=" N HIS C1033 " --> pdb=" O GLU C1029 " (cutoff:3.500A) Processing helix chain 'C' and resid 1062 through 1067 removed outlier: 4.429A pdb=" N VAL C1066 " --> pdb=" O PRO C1062 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N PHE C1067 " --> pdb=" O PRO C1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1062 through 1067' Processing helix chain 'C' and resid 1111 through 1119 removed outlier: 3.886A pdb=" N TRP C1115 " --> pdb=" O PRO C1111 " (cutoff:3.500A) Processing helix chain 'C' and resid 1120 through 1126 removed outlier: 3.722A pdb=" N GLN C1124 " --> pdb=" O ARG C1120 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN C1125 " --> pdb=" O TYR C1121 " (cutoff:3.500A) Processing helix chain 'C' and resid 1127 through 1132 removed outlier: 3.716A pdb=" N THR C1132 " --> pdb=" O ALA C1128 " (cutoff:3.500A) Processing helix chain 'C' and resid 1159 through 1170 removed outlier: 4.129A pdb=" N ALA C1165 " --> pdb=" O ASN C1161 " (cutoff:3.500A) Processing helix chain 'C' and resid 1228 through 1233 removed outlier: 3.847A pdb=" N TYR C1232 " --> pdb=" O PRO C1228 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASN C1233 " --> pdb=" O VAL C1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1228 through 1233' Processing helix chain 'C' and resid 1266 through 1271 removed outlier: 3.689A pdb=" N VAL C1270 " --> pdb=" O PRO C1266 " (cutoff:3.500A) Processing helix chain 'C' and resid 674 through 679 removed outlier: 3.816A pdb=" N PHE C 678 " --> pdb=" O ALA C 675 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N SER C 679 " --> pdb=" O SER C 676 " (cutoff:3.500A) Processing helix chain 'D' and resid 214 through 228 removed outlier: 3.589A pdb=" N ARG D 218 " --> pdb=" O SER D 214 " (cutoff:3.500A) Processing helix chain 'D' and resid 286 through 291 removed outlier: 4.068A pdb=" N TYR D 290 " --> pdb=" O PHE D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 331 through 337 removed outlier: 4.286A pdb=" N PHE D 335 " --> pdb=" O ASN D 331 " (cutoff:3.500A) Processing helix chain 'D' and resid 353 through 370 removed outlier: 4.024A pdb=" N LEU D 370 " --> pdb=" O VAL D 366 " (cutoff:3.500A) Processing helix chain 'D' and resid 399 through 408 removed outlier: 3.889A pdb=" N TYR D 403 " --> pdb=" O ALA D 399 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) Proline residue: D 408 - end of helix Processing helix chain 'D' and resid 417 through 427 removed outlier: 5.350A pdb=" N VAL D 427 " --> pdb=" O VAL D 423 " (cutoff:3.500A) Processing helix chain 'D' and resid 455 through 473 Processing helix chain 'D' and resid 475 through 488 Processing helix chain 'D' and resid 510 through 526 Processing helix chain 'D' and resid 528 through 547 removed outlier: 6.177A pdb=" N ILE D 532 " --> pdb=" O ASN D 528 " (cutoff:3.500A) Proline residue: D 534 - end of helix Processing helix chain 'D' and resid 553 through 563 removed outlier: 3.945A pdb=" N SER D 557 " --> pdb=" O PRO D 553 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N THR D 562 " --> pdb=" O ASN D 558 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N VAL D 563 " --> pdb=" O THR D 559 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 582 removed outlier: 6.296A pdb=" N ARG D 582 " --> pdb=" O LEU D 578 " (cutoff:3.500A) Processing helix chain 'D' and resid 589 through 601 removed outlier: 4.316A pdb=" N LEU D 599 " --> pdb=" O LEU D 595 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR D 600 " --> pdb=" O ALA D 596 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ASN D 601 " --> pdb=" O GLY D 597 " (cutoff:3.500A) Processing helix chain 'D' and resid 609 through 614 removed outlier: 4.106A pdb=" N TYR D 613 " --> pdb=" O ASP D 609 " (cutoff:3.500A) Proline residue: D 614 - end of helix No H-bonds generated for 'chain 'D' and resid 609 through 614' Processing helix chain 'D' and resid 622 through 637 removed outlier: 3.802A pdb=" N PHE D 630 " --> pdb=" O LEU D 626 " (cutoff:3.500A) Proline residue: D 637 - end of helix Processing helix chain 'D' and resid 643 through 657 removed outlier: 3.533A pdb=" N MET D 656 " --> pdb=" O LEU D 652 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N VAL D 657 " --> pdb=" O ALA D 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 680 through 685 removed outlier: 3.899A pdb=" N TRP D 684 " --> pdb=" O THR D 680 " (cutoff:3.500A) Proline residue: D 685 - end of helix No H-bonds generated for 'chain 'D' and resid 680 through 685' Processing helix chain 'D' and resid 686 through 691 removed outlier: 4.069A pdb=" N ILE D 691 " --> pdb=" O CYS D 687 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 712 Processing helix chain 'D' and resid 759 through 779 removed outlier: 4.012A pdb=" N ASN D 778 " --> pdb=" O ASN D 774 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N GLN D 779 " --> pdb=" O LEU D 775 " (cutoff:3.500A) Processing helix chain 'D' and resid 786 through 803 removed outlier: 3.917A pdb=" N SER D 792 " --> pdb=" O SER D 788 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N THR D 796 " --> pdb=" O SER D 792 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEU D 802 " --> pdb=" O GLY D 798 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE D 803 " --> pdb=" O LYS D 799 " (cutoff:3.500A) Processing helix chain 'D' and resid 806 through 813 Processing helix chain 'D' and resid 814 through 824 Proline residue: D 824 - end of helix Processing helix chain 'D' and resid 859 through 865 removed outlier: 5.234A pdb=" N SER D 865 " --> pdb=" O ALA D 861 " (cutoff:3.500A) Processing helix chain 'D' and resid 878 through 888 Processing helix chain 'D' and resid 896 through 911 removed outlier: 4.163A pdb=" N TYR D 906 " --> pdb=" O ALA D 902 " (cutoff:3.500A) Proline residue: D 907 - end of helix removed outlier: 3.812A pdb=" N ALA D 910 " --> pdb=" O TYR D 906 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N ASP D 911 " --> pdb=" O PRO D 907 " (cutoff:3.500A) Processing helix chain 'D' and resid 912 through 939 removed outlier: 4.276A pdb=" N SER D 916 " --> pdb=" O THR D 912 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ASN D 917 " --> pdb=" O GLU D 913 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LEU D 918 " --> pdb=" O VAL D 914 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLN D 919 " --> pdb=" O PHE D 915 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL D 928 " --> pdb=" O THR D 924 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE D 938 " --> pdb=" O LEU D 934 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 978 removed outlier: 4.500A pdb=" N PHE D 977 " --> pdb=" O MET D 973 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASP D 978 " --> pdb=" O LYS D 974 " (cutoff:3.500A) Processing helix chain 'D' and resid 984 through 991 removed outlier: 3.526A pdb=" N LEU D 988 " --> pdb=" O LEU D 984 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SER D 989 " --> pdb=" O GLU D 985 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N GLY D 990 " --> pdb=" O PRO D 986 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ASP D 991 " --> pdb=" O LEU D 987 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 984 through 991' Processing helix chain 'D' and resid 1018 through 1035 removed outlier: 3.851A pdb=" N HIS D1033 " --> pdb=" O GLU D1029 " (cutoff:3.500A) Processing helix chain 'D' and resid 1062 through 1067 removed outlier: 4.203A pdb=" N VAL D1066 " --> pdb=" O PRO D1062 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N PHE D1067 " --> pdb=" O PRO D1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1062 through 1067' Processing helix chain 'D' and resid 1111 through 1119 removed outlier: 3.960A pdb=" N TRP D1115 " --> pdb=" O PRO D1111 " (cutoff:3.500A) Processing helix chain 'D' and resid 1120 through 1126 removed outlier: 3.717A pdb=" N GLN D1124 " --> pdb=" O ARG D1120 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLN D1125 " --> pdb=" O TYR D1121 " (cutoff:3.500A) Processing helix chain 'D' and resid 1127 through 1132 removed outlier: 3.782A pdb=" N THR D1132 " --> pdb=" O ALA D1128 " (cutoff:3.500A) Processing helix chain 'D' and resid 1159 through 1170 removed outlier: 4.128A pdb=" N ALA D1165 " --> pdb=" O ASN D1161 " (cutoff:3.500A) Processing helix chain 'D' and resid 1228 through 1233 removed outlier: 3.697A pdb=" N TYR D1232 " --> pdb=" O PRO D1228 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN D1233 " --> pdb=" O VAL D1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1228 through 1233' Processing helix chain 'D' and resid 1266 through 1272 removed outlier: 4.889A pdb=" N MET D1272 " --> pdb=" O THR D1268 " (cutoff:3.500A) Processing helix chain 'E' and resid 218 through 230 removed outlier: 3.931A pdb=" N GLU E 222 " --> pdb=" O ARG E 218 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N HIS E 230 " --> pdb=" O SER E 226 " (cutoff:3.500A) Processing helix chain 'E' and resid 239 through 249 removed outlier: 3.628A pdb=" N ALA E 245 " --> pdb=" O ASN E 241 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 removed outlier: 4.536A pdb=" N TYR E 290 " --> pdb=" O PHE E 286 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA E 291 " --> pdb=" O THR E 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 286 through 291' Processing helix chain 'E' and resid 331 through 337 removed outlier: 4.206A pdb=" N PHE E 335 " --> pdb=" O ASN E 331 " (cutoff:3.500A) Processing helix chain 'E' and resid 353 through 370 removed outlier: 3.742A pdb=" N ASN E 357 " --> pdb=" O MET E 353 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU E 370 " --> pdb=" O VAL E 366 " (cutoff:3.500A) Processing helix chain 'E' and resid 401 through 408 removed outlier: 4.166A pdb=" N ILE E 405 " --> pdb=" O LYS E 401 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR E 407 " --> pdb=" O TYR E 403 " (cutoff:3.500A) Proline residue: E 408 - end of helix Processing helix chain 'E' and resid 417 through 427 removed outlier: 5.358A pdb=" N VAL E 427 " --> pdb=" O VAL E 423 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 473 Processing helix chain 'E' and resid 475 through 488 removed outlier: 3.575A pdb=" N ILE E 479 " --> pdb=" O ASN E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 510 through 526 removed outlier: 3.805A pdb=" N ARG E 514 " --> pdb=" O SER E 510 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLY E 526 " --> pdb=" O VAL E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 530 through 547 Proline residue: E 534 - end of helix removed outlier: 4.024A pdb=" N ARG E 545 " --> pdb=" O VAL E 541 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE E 546 " --> pdb=" O LEU E 542 " (cutoff:3.500A) Processing helix chain 'E' and resid 554 through 561 removed outlier: 4.308A pdb=" N MET E 560 " --> pdb=" O ILE E 556 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N SER E 561 " --> pdb=" O SER E 557 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 582 removed outlier: 5.500A pdb=" N ARG E 582 " --> pdb=" O LEU E 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 585 through 601 removed outlier: 4.133A pdb=" N SER E 589 " --> pdb=" O ASN E 585 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER E 590 " --> pdb=" O SER E 586 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N TRP E 598 " --> pdb=" O ALA E 594 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N LEU E 599 " --> pdb=" O LEU E 595 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N TYR E 600 " --> pdb=" O ALA E 596 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ASN E 601 " --> pdb=" O GLY E 597 " (cutoff:3.500A) Processing helix chain 'E' and resid 609 through 614 removed outlier: 4.310A pdb=" N TYR E 613 " --> pdb=" O ASP E 609 " (cutoff:3.500A) Proline residue: E 614 - end of helix No H-bonds generated for 'chain 'E' and resid 609 through 614' Processing helix chain 'E' and resid 622 through 637 Proline residue: E 637 - end of helix Processing helix chain 'E' and resid 643 through 657 removed outlier: 3.838A pdb=" N LEU E 652 " --> pdb=" O ALA E 648 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N VAL E 657 " --> pdb=" O ALA E 653 " (cutoff:3.500A) Processing helix chain 'E' and resid 685 through 691 removed outlier: 3.538A pdb=" N MET E 689 " --> pdb=" O PRO E 685 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE E 691 " --> pdb=" O CYS E 687 " (cutoff:3.500A) Processing helix chain 'E' and resid 699 through 712 removed outlier: 3.623A pdb=" N ARG E 703 " --> pdb=" O ALA E 699 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN E 704 " --> pdb=" O PRO E 700 " (cutoff:3.500A) Processing helix chain 'E' and resid 759 through 778 removed outlier: 4.468A pdb=" N ASN E 763 " --> pdb=" O ASN E 759 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN E 778 " --> pdb=" O ASN E 774 " (cutoff:3.500A) Processing helix chain 'E' and resid 786 through 803 Processing helix chain 'E' and resid 806 through 814 Processing helix chain 'E' and resid 815 through 824 Proline residue: E 824 - end of helix Processing helix chain 'E' and resid 859 through 865 removed outlier: 4.999A pdb=" N SER E 865 " --> pdb=" O ALA E 861 " (cutoff:3.500A) Processing helix chain 'E' and resid 878 through 889 removed outlier: 4.382A pdb=" N ILE E 882 " --> pdb=" O ASP E 878 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLY E 889 " --> pdb=" O ALA E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 896 through 910 removed outlier: 3.953A pdb=" N TYR E 906 " --> pdb=" O ALA E 902 " (cutoff:3.500A) Proline residue: E 907 - end of helix removed outlier: 4.470A pdb=" N ALA E 910 " --> pdb=" O TYR E 906 " (cutoff:3.500A) Processing helix chain 'E' and resid 912 through 939 removed outlier: 3.687A pdb=" N GLN E 919 " --> pdb=" O PHE E 915 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE E 923 " --> pdb=" O GLN E 919 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N THR E 924 " --> pdb=" O ARG E 920 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N CYS E 925 " --> pdb=" O ASP E 921 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN E 937 " --> pdb=" O THR E 933 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE E 938 " --> pdb=" O LEU E 934 " (cutoff:3.500A) Processing helix chain 'E' and resid 958 through 978 removed outlier: 4.943A pdb=" N PHE E 977 " --> pdb=" O MET E 973 " (cutoff:3.500A) Processing helix chain 'E' and resid 984 through 989 removed outlier: 3.570A pdb=" N LEU E 988 " --> pdb=" O LEU E 984 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N SER E 989 " --> pdb=" O GLU E 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 984 through 989' Processing helix chain 'E' and resid 1018 through 1035 removed outlier: 4.060A pdb=" N HIS E1033 " --> pdb=" O GLU E1029 " (cutoff:3.500A) Processing helix chain 'E' and resid 1062 through 1067 removed outlier: 4.420A pdb=" N VAL E1066 " --> pdb=" O PRO E1062 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N PHE E1067 " --> pdb=" O PRO E1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1062 through 1067' Processing helix chain 'E' and resid 1111 through 1119 removed outlier: 3.973A pdb=" N TRP E1115 " --> pdb=" O PRO E1111 " (cutoff:3.500A) Processing helix chain 'E' and resid 1120 through 1133 removed outlier: 3.754A pdb=" N GLN E1125 " --> pdb=" O TYR E1121 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N ALA E1128 " --> pdb=" O GLN E1124 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N TRP E1129 " --> pdb=" O GLN E1125 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR E1132 " --> pdb=" O ALA E1128 " (cutoff:3.500A) Processing helix chain 'E' and resid 1159 through 1170 Processing helix chain 'E' and resid 1228 through 1233 removed outlier: 3.816A pdb=" N TYR E1232 " --> pdb=" O PRO E1228 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASN E1233 " --> pdb=" O VAL E1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1228 through 1233' Processing helix chain 'E' and resid 1266 through 1272 removed outlier: 3.987A pdb=" N VAL E1270 " --> pdb=" O PRO E1266 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N MET E1272 " --> pdb=" O THR E1268 " (cutoff:3.500A) Processing helix chain 'H' and resid 26 through 36 removed outlier: 5.081A pdb=" N ALA H 36 " --> pdb=" O SER H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 74 removed outlier: 3.718A pdb=" N TYR H 73 " --> pdb=" O ASP H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 102 Proline residue: H 102 - end of helix Processing helix chain 'H' and resid 112 through 126 Processing helix chain 'H' and resid 129 through 137 removed outlier: 3.949A pdb=" N LEU H 133 " --> pdb=" O PHE H 129 " (cutoff:3.500A) Proline residue: H 134 - end of helix removed outlier: 4.958A pdb=" N ILE H 137 " --> pdb=" O LEU H 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 129 through 137' Processing helix chain 'H' and resid 141 through 149 removed outlier: 4.376A pdb=" N ASP H 145 " --> pdb=" O THR H 141 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU H 146 " --> pdb=" O MET H 142 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 215 removed outlier: 3.604A pdb=" N TRP H 212 " --> pdb=" O ASP H 208 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N THR H 213 " --> pdb=" O ARG H 209 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N HIS H 214 " --> pdb=" O PHE H 210 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ASP H 215 " --> pdb=" O PHE H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 250 through 270 removed outlier: 3.811A pdb=" N VAL H 268 " --> pdb=" O PHE H 264 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG H 269 " --> pdb=" O ALA H 265 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA H 270 " --> pdb=" O ALA H 266 " (cutoff:3.500A) Processing helix chain 'H' and resid 288 through 293 removed outlier: 4.511A pdb=" N GLY H 293 " --> pdb=" O ALA H 289 " (cutoff:3.500A) Processing helix chain 'H' and resid 296 through 311 Processing helix chain 'H' and resid 323 through 336 removed outlier: 4.767A pdb=" N SER H 336 " --> pdb=" O SER H 332 " (cutoff:3.500A) Processing helix chain 'H' and resid 360 through 366 removed outlier: 3.828A pdb=" N ALA H 364 " --> pdb=" O VAL H 360 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN H 366 " --> pdb=" O ASP H 362 " (cutoff:3.500A) Processing helix chain 'H' and resid 406 through 418 removed outlier: 3.660A pdb=" N GLY H 410 " --> pdb=" O ALA H 406 " (cutoff:3.500A) Processing helix chain 'H' and resid 462 through 476 Processing helix chain 'H' and resid 480 through 496 removed outlier: 4.350A pdb=" N GLN H 495 " --> pdb=" O LYS H 491 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N ALA H 496 " --> pdb=" O HIS H 492 " (cutoff:3.500A) Processing helix chain 'H' and resid 528 through 536 Proline residue: H 532 - end of helix Processing helix chain 'H' and resid 587 through 607 removed outlier: 4.086A pdb=" N THR H 606 " --> pdb=" O CYS H 602 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N ALA H 607 " --> pdb=" O VAL H 603 " (cutoff:3.500A) Processing helix chain 'H' and resid 620 through 635 removed outlier: 4.538A pdb=" N LEU H 632 " --> pdb=" O GLU H 628 " (cutoff:3.500A) Proline residue: H 633 - end of helix Processing helix chain 'H' and resid 667 through 692 removed outlier: 4.100A pdb=" N GLN H 690 " --> pdb=" O ALA H 686 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU H 691 " --> pdb=" O ILE H 687 " (cutoff:3.500A) Proline residue: H 692 - end of helix Processing helix chain 'H' and resid 720 through 735 removed outlier: 3.566A pdb=" N ARG H 724 " --> pdb=" O THR H 720 " (cutoff:3.500A) Processing helix chain 'H' and resid 759 through 769 removed outlier: 3.641A pdb=" N LEU H 769 " --> pdb=" O ARG H 765 " (cutoff:3.500A) Processing helix chain 'H' and resid 777 through 784 removed outlier: 4.373A pdb=" N GLN H 783 " --> pdb=" O SER H 779 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ALA H 784 " --> pdb=" O LEU H 780 " (cutoff:3.500A) Processing helix chain 'H' and resid 802 through 820 removed outlier: 5.835A pdb=" N TYR H 820 " --> pdb=" O SER H 816 " (cutoff:3.500A) Processing helix chain 'H' and resid 834 through 840 removed outlier: 4.745A pdb=" N GLU H 838 " --> pdb=" O ALA H 834 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU H 839 " --> pdb=" O LYS H 835 " (cutoff:3.500A) Processing helix chain 'H' and resid 877 through 882 removed outlier: 4.087A pdb=" N VAL H 881 " --> pdb=" O TRP H 877 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N ARG H 882 " --> pdb=" O ILE H 878 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 877 through 882' Processing helix chain 'H' and resid 890 through 900 removed outlier: 5.080A pdb=" N ALA H 894 " --> pdb=" O LEU H 890 " (cutoff:3.500A) Processing helix chain 'H' and resid 902 through 918 removed outlier: 4.187A pdb=" N ARG H 916 " --> pdb=" O ARG H 912 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER H 917 " --> pdb=" O VAL H 913 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N THR H 918 " --> pdb=" O LEU H 914 " (cutoff:3.500A) Processing helix chain 'H' and resid 962 through 975 Proline residue: H 975 - end of helix Processing helix chain 'H' and resid 990 through 998 removed outlier: 4.293A pdb=" N ALA H 994 " --> pdb=" O TRP H 990 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU H 997 " --> pdb=" O LEU H 993 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER H 998 " --> pdb=" O ALA H 994 " (cutoff:3.500A) Processing helix chain 'H' and resid 1002 through 1017 removed outlier: 5.457A pdb=" N VAL H1006 " --> pdb=" O SER H1002 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N TYR H1015 " --> pdb=" O LEU H1011 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET H1016 " --> pdb=" O MET H1012 " (cutoff:3.500A) Proline residue: H1017 - end of helix Processing helix chain 'I' and resid 26 through 36 removed outlier: 5.081A pdb=" N ALA I 36 " --> pdb=" O SER I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 74 removed outlier: 3.719A pdb=" N TYR I 73 " --> pdb=" O ASP I 69 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 102 Proline residue: I 102 - end of helix Processing helix chain 'I' and resid 112 through 126 Processing helix chain 'I' and resid 129 through 137 removed outlier: 3.948A pdb=" N LEU I 133 " --> pdb=" O PHE I 129 " (cutoff:3.500A) Proline residue: I 134 - end of helix removed outlier: 4.959A pdb=" N ILE I 137 " --> pdb=" O LEU I 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 129 through 137' Processing helix chain 'I' and resid 141 through 149 removed outlier: 4.375A pdb=" N ASP I 145 " --> pdb=" O THR I 141 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU I 146 " --> pdb=" O MET I 142 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 215 removed outlier: 3.605A pdb=" N TRP I 212 " --> pdb=" O ASP I 208 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N THR I 213 " --> pdb=" O ARG I 209 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N HIS I 214 " --> pdb=" O PHE I 210 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ASP I 215 " --> pdb=" O PHE I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 250 through 270 removed outlier: 3.811A pdb=" N VAL I 268 " --> pdb=" O PHE I 264 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG I 269 " --> pdb=" O ALA I 265 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA I 270 " --> pdb=" O ALA I 266 " (cutoff:3.500A) Processing helix chain 'I' and resid 288 through 293 removed outlier: 4.511A pdb=" N GLY I 293 " --> pdb=" O ALA I 289 " (cutoff:3.500A) Processing helix chain 'I' and resid 296 through 311 Processing helix chain 'I' and resid 323 through 336 removed outlier: 4.768A pdb=" N SER I 336 " --> pdb=" O SER I 332 " (cutoff:3.500A) Processing helix chain 'I' and resid 360 through 366 removed outlier: 3.828A pdb=" N ALA I 364 " --> pdb=" O VAL I 360 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN I 366 " --> pdb=" O ASP I 362 " (cutoff:3.500A) Processing helix chain 'I' and resid 406 through 418 removed outlier: 3.660A pdb=" N GLY I 410 " --> pdb=" O ALA I 406 " (cutoff:3.500A) Processing helix chain 'I' and resid 462 through 476 Processing helix chain 'I' and resid 480 through 496 removed outlier: 4.350A pdb=" N GLN I 495 " --> pdb=" O LYS I 491 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ALA I 496 " --> pdb=" O HIS I 492 " (cutoff:3.500A) Processing helix chain 'I' and resid 528 through 536 Proline residue: I 532 - end of helix Processing helix chain 'I' and resid 587 through 607 removed outlier: 4.086A pdb=" N THR I 606 " --> pdb=" O CYS I 602 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N ALA I 607 " --> pdb=" O VAL I 603 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 635 removed outlier: 4.538A pdb=" N LEU I 632 " --> pdb=" O GLU I 628 " (cutoff:3.500A) Proline residue: I 633 - end of helix Processing helix chain 'I' and resid 667 through 692 removed outlier: 4.100A pdb=" N GLN I 690 " --> pdb=" O ALA I 686 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU I 691 " --> pdb=" O ILE I 687 " (cutoff:3.500A) Proline residue: I 692 - end of helix Processing helix chain 'I' and resid 720 through 735 removed outlier: 3.566A pdb=" N ARG I 724 " --> pdb=" O THR I 720 " (cutoff:3.500A) Processing helix chain 'I' and resid 759 through 769 removed outlier: 3.641A pdb=" N LEU I 769 " --> pdb=" O ARG I 765 " (cutoff:3.500A) Processing helix chain 'I' and resid 777 through 784 removed outlier: 4.372A pdb=" N GLN I 783 " --> pdb=" O SER I 779 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ALA I 784 " --> pdb=" O LEU I 780 " (cutoff:3.500A) Processing helix chain 'I' and resid 802 through 820 removed outlier: 5.836A pdb=" N TYR I 820 " --> pdb=" O SER I 816 " (cutoff:3.500A) Processing helix chain 'I' and resid 834 through 840 removed outlier: 4.745A pdb=" N GLU I 838 " --> pdb=" O ALA I 834 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU I 839 " --> pdb=" O LYS I 835 " (cutoff:3.500A) Processing helix chain 'I' and resid 877 through 882 removed outlier: 4.086A pdb=" N VAL I 881 " --> pdb=" O TRP I 877 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N ARG I 882 " --> pdb=" O ILE I 878 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 877 through 882' Processing helix chain 'I' and resid 890 through 900 removed outlier: 5.081A pdb=" N ALA I 894 " --> pdb=" O LEU I 890 " (cutoff:3.500A) Processing helix chain 'I' and resid 902 through 918 removed outlier: 4.187A pdb=" N ARG I 916 " --> pdb=" O ARG I 912 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER I 917 " --> pdb=" O VAL I 913 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N THR I 918 " --> pdb=" O LEU I 914 " (cutoff:3.500A) Processing helix chain 'I' and resid 962 through 975 Proline residue: I 975 - end of helix Processing helix chain 'I' and resid 990 through 998 removed outlier: 4.293A pdb=" N ALA I 994 " --> pdb=" O TRP I 990 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU I 997 " --> pdb=" O LEU I 993 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER I 998 " --> pdb=" O ALA I 994 " (cutoff:3.500A) Processing helix chain 'I' and resid 1002 through 1017 removed outlier: 5.457A pdb=" N VAL I1006 " --> pdb=" O SER I1002 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N TYR I1015 " --> pdb=" O LEU I1011 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET I1016 " --> pdb=" O MET I1012 " (cutoff:3.500A) Proline residue: I1017 - end of helix Processing helix chain 'J' and resid 26 through 36 removed outlier: 5.082A pdb=" N ALA J 36 " --> pdb=" O SER J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 69 through 74 removed outlier: 3.718A pdb=" N TYR J 73 " --> pdb=" O ASP J 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 78 through 102 Proline residue: J 102 - end of helix Processing helix chain 'J' and resid 112 through 126 Processing helix chain 'J' and resid 129 through 137 removed outlier: 3.948A pdb=" N LEU J 133 " --> pdb=" O PHE J 129 " (cutoff:3.500A) Proline residue: J 134 - end of helix removed outlier: 4.959A pdb=" N ILE J 137 " --> pdb=" O LEU J 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 129 through 137' Processing helix chain 'J' and resid 141 through 149 removed outlier: 4.376A pdb=" N ASP J 145 " --> pdb=" O THR J 141 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU J 146 " --> pdb=" O MET J 142 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 215 removed outlier: 3.605A pdb=" N TRP J 212 " --> pdb=" O ASP J 208 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N THR J 213 " --> pdb=" O ARG J 209 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N HIS J 214 " --> pdb=" O PHE J 210 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ASP J 215 " --> pdb=" O PHE J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 250 through 270 removed outlier: 3.812A pdb=" N VAL J 268 " --> pdb=" O PHE J 264 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG J 269 " --> pdb=" O ALA J 265 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA J 270 " --> pdb=" O ALA J 266 " (cutoff:3.500A) Processing helix chain 'J' and resid 288 through 293 removed outlier: 4.511A pdb=" N GLY J 293 " --> pdb=" O ALA J 289 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 311 Processing helix chain 'J' and resid 323 through 336 removed outlier: 4.767A pdb=" N SER J 336 " --> pdb=" O SER J 332 " (cutoff:3.500A) Processing helix chain 'J' and resid 360 through 366 removed outlier: 3.828A pdb=" N ALA J 364 " --> pdb=" O VAL J 360 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN J 366 " --> pdb=" O ASP J 362 " (cutoff:3.500A) Processing helix chain 'J' and resid 406 through 418 removed outlier: 3.660A pdb=" N GLY J 410 " --> pdb=" O ALA J 406 " (cutoff:3.500A) Processing helix chain 'J' and resid 462 through 476 Processing helix chain 'J' and resid 480 through 496 removed outlier: 4.349A pdb=" N GLN J 495 " --> pdb=" O LYS J 491 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N ALA J 496 " --> pdb=" O HIS J 492 " (cutoff:3.500A) Processing helix chain 'J' and resid 528 through 536 Proline residue: J 532 - end of helix Processing helix chain 'J' and resid 587 through 607 removed outlier: 4.086A pdb=" N THR J 606 " --> pdb=" O CYS J 602 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ALA J 607 " --> pdb=" O VAL J 603 " (cutoff:3.500A) Processing helix chain 'J' and resid 620 through 635 removed outlier: 4.538A pdb=" N LEU J 632 " --> pdb=" O GLU J 628 " (cutoff:3.500A) Proline residue: J 633 - end of helix Processing helix chain 'J' and resid 667 through 692 removed outlier: 4.101A pdb=" N GLN J 690 " --> pdb=" O ALA J 686 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU J 691 " --> pdb=" O ILE J 687 " (cutoff:3.500A) Proline residue: J 692 - end of helix Processing helix chain 'J' and resid 720 through 735 removed outlier: 3.566A pdb=" N ARG J 724 " --> pdb=" O THR J 720 " (cutoff:3.500A) Processing helix chain 'J' and resid 759 through 769 removed outlier: 3.641A pdb=" N LEU J 769 " --> pdb=" O ARG J 765 " (cutoff:3.500A) Processing helix chain 'J' and resid 777 through 784 removed outlier: 4.372A pdb=" N GLN J 783 " --> pdb=" O SER J 779 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ALA J 784 " --> pdb=" O LEU J 780 " (cutoff:3.500A) Processing helix chain 'J' and resid 802 through 820 removed outlier: 5.835A pdb=" N TYR J 820 " --> pdb=" O SER J 816 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 840 removed outlier: 4.745A pdb=" N GLU J 838 " --> pdb=" O ALA J 834 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU J 839 " --> pdb=" O LYS J 835 " (cutoff:3.500A) Processing helix chain 'J' and resid 877 through 882 removed outlier: 4.087A pdb=" N VAL J 881 " --> pdb=" O TRP J 877 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N ARG J 882 " --> pdb=" O ILE J 878 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 877 through 882' Processing helix chain 'J' and resid 890 through 900 removed outlier: 5.080A pdb=" N ALA J 894 " --> pdb=" O LEU J 890 " (cutoff:3.500A) Processing helix chain 'J' and resid 902 through 918 removed outlier: 4.187A pdb=" N ARG J 916 " --> pdb=" O ARG J 912 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER J 917 " --> pdb=" O VAL J 913 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N THR J 918 " --> pdb=" O LEU J 914 " (cutoff:3.500A) Processing helix chain 'J' and resid 962 through 975 Proline residue: J 975 - end of helix Processing helix chain 'J' and resid 990 through 998 removed outlier: 4.292A pdb=" N ALA J 994 " --> pdb=" O TRP J 990 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU J 997 " --> pdb=" O LEU J 993 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER J 998 " --> pdb=" O ALA J 994 " (cutoff:3.500A) Processing helix chain 'J' and resid 1002 through 1017 removed outlier: 5.457A pdb=" N VAL J1006 " --> pdb=" O SER J1002 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N TYR J1015 " --> pdb=" O LEU J1011 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET J1016 " --> pdb=" O MET J1012 " (cutoff:3.500A) Proline residue: J1017 - end of helix Processing helix chain 'K' and resid 26 through 36 removed outlier: 5.082A pdb=" N ALA K 36 " --> pdb=" O SER K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 74 removed outlier: 3.719A pdb=" N TYR K 73 " --> pdb=" O ASP K 69 " (cutoff:3.500A) Processing helix chain 'K' and resid 78 through 102 Proline residue: K 102 - end of helix Processing helix chain 'K' and resid 112 through 126 Processing helix chain 'K' and resid 129 through 137 removed outlier: 3.948A pdb=" N LEU K 133 " --> pdb=" O PHE K 129 " (cutoff:3.500A) Proline residue: K 134 - end of helix removed outlier: 4.958A pdb=" N ILE K 137 " --> pdb=" O LEU K 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 129 through 137' Processing helix chain 'K' and resid 141 through 149 removed outlier: 4.376A pdb=" N ASP K 145 " --> pdb=" O THR K 141 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU K 146 " --> pdb=" O MET K 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 203 through 215 removed outlier: 3.605A pdb=" N TRP K 212 " --> pdb=" O ASP K 208 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N THR K 213 " --> pdb=" O ARG K 209 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N HIS K 214 " --> pdb=" O PHE K 210 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ASP K 215 " --> pdb=" O PHE K 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 250 through 270 removed outlier: 3.811A pdb=" N VAL K 268 " --> pdb=" O PHE K 264 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG K 269 " --> pdb=" O ALA K 265 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA K 270 " --> pdb=" O ALA K 266 " (cutoff:3.500A) Processing helix chain 'K' and resid 288 through 293 removed outlier: 4.510A pdb=" N GLY K 293 " --> pdb=" O ALA K 289 " (cutoff:3.500A) Processing helix chain 'K' and resid 296 through 311 Processing helix chain 'K' and resid 323 through 336 removed outlier: 4.768A pdb=" N SER K 336 " --> pdb=" O SER K 332 " (cutoff:3.500A) Processing helix chain 'K' and resid 360 through 366 removed outlier: 3.828A pdb=" N ALA K 364 " --> pdb=" O VAL K 360 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN K 366 " --> pdb=" O ASP K 362 " (cutoff:3.500A) Processing helix chain 'K' and resid 406 through 418 removed outlier: 3.659A pdb=" N GLY K 410 " --> pdb=" O ALA K 406 " (cutoff:3.500A) Processing helix chain 'K' and resid 462 through 476 Processing helix chain 'K' and resid 480 through 496 removed outlier: 4.349A pdb=" N GLN K 495 " --> pdb=" O LYS K 491 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ALA K 496 " --> pdb=" O HIS K 492 " (cutoff:3.500A) Processing helix chain 'K' and resid 528 through 536 Proline residue: K 532 - end of helix Processing helix chain 'K' and resid 587 through 607 removed outlier: 4.087A pdb=" N THR K 606 " --> pdb=" O CYS K 602 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ALA K 607 " --> pdb=" O VAL K 603 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 635 removed outlier: 4.538A pdb=" N LEU K 632 " --> pdb=" O GLU K 628 " (cutoff:3.500A) Proline residue: K 633 - end of helix Processing helix chain 'K' and resid 667 through 692 removed outlier: 4.100A pdb=" N GLN K 690 " --> pdb=" O ALA K 686 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU K 691 " --> pdb=" O ILE K 687 " (cutoff:3.500A) Proline residue: K 692 - end of helix Processing helix chain 'K' and resid 720 through 735 removed outlier: 3.567A pdb=" N ARG K 724 " --> pdb=" O THR K 720 " (cutoff:3.500A) Processing helix chain 'K' and resid 759 through 769 removed outlier: 3.641A pdb=" N LEU K 769 " --> pdb=" O ARG K 765 " (cutoff:3.500A) Processing helix chain 'K' and resid 777 through 784 removed outlier: 4.373A pdb=" N GLN K 783 " --> pdb=" O SER K 779 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N ALA K 784 " --> pdb=" O LEU K 780 " (cutoff:3.500A) Processing helix chain 'K' and resid 802 through 820 removed outlier: 5.836A pdb=" N TYR K 820 " --> pdb=" O SER K 816 " (cutoff:3.500A) Processing helix chain 'K' and resid 834 through 840 removed outlier: 4.744A pdb=" N GLU K 838 " --> pdb=" O ALA K 834 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU K 839 " --> pdb=" O LYS K 835 " (cutoff:3.500A) Processing helix chain 'K' and resid 877 through 882 removed outlier: 4.087A pdb=" N VAL K 881 " --> pdb=" O TRP K 877 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N ARG K 882 " --> pdb=" O ILE K 878 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 877 through 882' Processing helix chain 'K' and resid 890 through 900 removed outlier: 5.080A pdb=" N ALA K 894 " --> pdb=" O LEU K 890 " (cutoff:3.500A) Processing helix chain 'K' and resid 902 through 918 removed outlier: 4.187A pdb=" N ARG K 916 " --> pdb=" O ARG K 912 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N SER K 917 " --> pdb=" O VAL K 913 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N THR K 918 " --> pdb=" O LEU K 914 " (cutoff:3.500A) Processing helix chain 'K' and resid 962 through 975 Proline residue: K 975 - end of helix Processing helix chain 'K' and resid 990 through 998 removed outlier: 4.293A pdb=" N ALA K 994 " --> pdb=" O TRP K 990 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU K 997 " --> pdb=" O LEU K 993 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER K 998 " --> pdb=" O ALA K 994 " (cutoff:3.500A) Processing helix chain 'K' and resid 1002 through 1017 removed outlier: 5.458A pdb=" N VAL K1006 " --> pdb=" O SER K1002 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N TYR K1015 " --> pdb=" O LEU K1011 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET K1016 " --> pdb=" O MET K1012 " (cutoff:3.500A) Proline residue: K1017 - end of helix Processing helix chain 'L' and resid 26 through 36 removed outlier: 5.080A pdb=" N ALA L 36 " --> pdb=" O SER L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 74 removed outlier: 3.718A pdb=" N TYR L 73 " --> pdb=" O ASP L 69 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 102 Proline residue: L 102 - end of helix Processing helix chain 'L' and resid 112 through 126 Processing helix chain 'L' and resid 129 through 137 removed outlier: 3.948A pdb=" N LEU L 133 " --> pdb=" O PHE L 129 " (cutoff:3.500A) Proline residue: L 134 - end of helix removed outlier: 4.959A pdb=" N ILE L 137 " --> pdb=" O LEU L 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 129 through 137' Processing helix chain 'L' and resid 141 through 149 removed outlier: 4.376A pdb=" N ASP L 145 " --> pdb=" O THR L 141 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU L 146 " --> pdb=" O MET L 142 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 215 removed outlier: 3.604A pdb=" N TRP L 212 " --> pdb=" O ASP L 208 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N THR L 213 " --> pdb=" O ARG L 209 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N HIS L 214 " --> pdb=" O PHE L 210 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ASP L 215 " --> pdb=" O PHE L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 250 through 270 removed outlier: 3.810A pdb=" N VAL L 268 " --> pdb=" O PHE L 264 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG L 269 " --> pdb=" O ALA L 265 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA L 270 " --> pdb=" O ALA L 266 " (cutoff:3.500A) Processing helix chain 'L' and resid 288 through 293 removed outlier: 4.511A pdb=" N GLY L 293 " --> pdb=" O ALA L 289 " (cutoff:3.500A) Processing helix chain 'L' and resid 296 through 311 Processing helix chain 'L' and resid 323 through 336 removed outlier: 4.768A pdb=" N SER L 336 " --> pdb=" O SER L 332 " (cutoff:3.500A) Processing helix chain 'L' and resid 360 through 366 removed outlier: 3.829A pdb=" N ALA L 364 " --> pdb=" O VAL L 360 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLN L 366 " --> pdb=" O ASP L 362 " (cutoff:3.500A) Processing helix chain 'L' and resid 406 through 418 removed outlier: 3.660A pdb=" N GLY L 410 " --> pdb=" O ALA L 406 " (cutoff:3.500A) Processing helix chain 'L' and resid 462 through 476 Processing helix chain 'L' and resid 480 through 496 removed outlier: 4.349A pdb=" N GLN L 495 " --> pdb=" O LYS L 491 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ALA L 496 " --> pdb=" O HIS L 492 " (cutoff:3.500A) Processing helix chain 'L' and resid 528 through 536 Proline residue: L 532 - end of helix Processing helix chain 'L' and resid 587 through 607 removed outlier: 4.087A pdb=" N THR L 606 " --> pdb=" O CYS L 602 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ALA L 607 " --> pdb=" O VAL L 603 " (cutoff:3.500A) Processing helix chain 'L' and resid 620 through 635 removed outlier: 4.538A pdb=" N LEU L 632 " --> pdb=" O GLU L 628 " (cutoff:3.500A) Proline residue: L 633 - end of helix Processing helix chain 'L' and resid 667 through 692 removed outlier: 4.100A pdb=" N GLN L 690 " --> pdb=" O ALA L 686 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU L 691 " --> pdb=" O ILE L 687 " (cutoff:3.500A) Proline residue: L 692 - end of helix Processing helix chain 'L' and resid 720 through 735 removed outlier: 3.566A pdb=" N ARG L 724 " --> pdb=" O THR L 720 " (cutoff:3.500A) Processing helix chain 'L' and resid 759 through 769 removed outlier: 3.641A pdb=" N LEU L 769 " --> pdb=" O ARG L 765 " (cutoff:3.500A) Processing helix chain 'L' and resid 777 through 784 removed outlier: 4.372A pdb=" N GLN L 783 " --> pdb=" O SER L 779 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ALA L 784 " --> pdb=" O LEU L 780 " (cutoff:3.500A) Processing helix chain 'L' and resid 802 through 820 removed outlier: 5.836A pdb=" N TYR L 820 " --> pdb=" O SER L 816 " (cutoff:3.500A) Processing helix chain 'L' and resid 834 through 840 removed outlier: 4.745A pdb=" N GLU L 838 " --> pdb=" O ALA L 834 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU L 839 " --> pdb=" O LYS L 835 " (cutoff:3.500A) Processing helix chain 'L' and resid 877 through 882 removed outlier: 4.087A pdb=" N VAL L 881 " --> pdb=" O TRP L 877 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N ARG L 882 " --> pdb=" O ILE L 878 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 877 through 882' Processing helix chain 'L' and resid 890 through 900 removed outlier: 5.081A pdb=" N ALA L 894 " --> pdb=" O LEU L 890 " (cutoff:3.500A) Processing helix chain 'L' and resid 902 through 918 removed outlier: 4.187A pdb=" N ARG L 916 " --> pdb=" O ARG L 912 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER L 917 " --> pdb=" O VAL L 913 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N THR L 918 " --> pdb=" O LEU L 914 " (cutoff:3.500A) Processing helix chain 'L' and resid 962 through 975 Proline residue: L 975 - end of helix Processing helix chain 'L' and resid 990 through 998 removed outlier: 4.293A pdb=" N ALA L 994 " --> pdb=" O TRP L 990 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU L 997 " --> pdb=" O LEU L 993 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N SER L 998 " --> pdb=" O ALA L 994 " (cutoff:3.500A) Processing helix chain 'L' and resid 1002 through 1017 removed outlier: 5.457A pdb=" N VAL L1006 " --> pdb=" O SER L1002 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N TYR L1015 " --> pdb=" O LEU L1011 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET L1016 " --> pdb=" O MET L1012 " (cutoff:3.500A) Proline residue: L1017 - end of helix Processing helix chain 'R' and resid 3 through 10 removed outlier: 3.966A pdb=" N GLN R 8 " --> pdb=" O MET R 4 " (cutoff:3.500A) Processing helix chain 'R' and resid 11 through 18 removed outlier: 3.549A pdb=" N SER R 17 " --> pdb=" O ILE R 13 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY R 18 " --> pdb=" O GLU R 14 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 37 removed outlier: 4.522A pdb=" N PHE R 37 " --> pdb=" O ALA R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 38 through 50 removed outlier: 4.156A pdb=" N ALA R 45 " --> pdb=" O ASP R 41 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU R 46 " --> pdb=" O VAL R 42 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP R 47 " --> pdb=" O TYR R 43 " (cutoff:3.500A) Proline residue: R 50 - end of helix Processing helix chain 'R' and resid 52 through 57 removed outlier: 6.580A pdb=" N MET R 56 " --> pdb=" O SER R 52 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N LEU R 57 " --> pdb=" O GLU R 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 52 through 57' Processing helix chain 'R' and resid 61 through 66 removed outlier: 4.143A pdb=" N THR R 65 " --> pdb=" O PRO R 61 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N LYS R 66 " --> pdb=" O THR R 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 61 through 66' Processing helix chain 'R' and resid 69 through 74 removed outlier: 4.184A pdb=" N TYR R 73 " --> pdb=" O HIS R 69 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N TYR R 74 " --> pdb=" O ASP R 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 69 through 74' Processing helix chain 'R' and resid 116 through 126 Processing helix chain 'R' and resid 127 through 146 removed outlier: 4.013A pdb=" N GLN R 146 " --> pdb=" O SER R 142 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 163 removed outlier: 4.195A pdb=" N PHE R 154 " --> pdb=" O PRO R 150 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL R 155 " --> pdb=" O LEU R 151 " (cutoff:3.500A) Processing helix chain 'R' and resid 184 through 199 removed outlier: 3.773A pdb=" N TRP R 188 " --> pdb=" O ASN R 184 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 243 removed outlier: 3.606A pdb=" N SER R 231 " --> pdb=" O PRO R 227 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLN R 241 " --> pdb=" O ALA R 237 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N THR R 242 " --> pdb=" O ILE R 238 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 264 removed outlier: 4.245A pdb=" N VAL R 250 " --> pdb=" O ASP R 246 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N SER R 264 " --> pdb=" O ALA R 260 " (cutoff:3.500A) Processing helix chain 'R' and resid 265 through 281 removed outlier: 5.274A pdb=" N SER R 275 " --> pdb=" O LEU R 271 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ILE R 276 " --> pdb=" O LYS R 272 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N PHE R 277 " --> pdb=" O THR R 273 " (cutoff:3.500A) Proline residue: R 278 - end of helix removed outlier: 3.625A pdb=" N THR R 281 " --> pdb=" O PHE R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 327 through 339 removed outlier: 4.019A pdb=" N TYR R 338 " --> pdb=" O LEU R 334 " (cutoff:3.500A) Processing helix chain 'R' and resid 340 through 354 removed outlier: 3.860A pdb=" N THR R 353 " --> pdb=" O ARG R 349 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N TYR R 354 " --> pdb=" O ARG R 350 " (cutoff:3.500A) Processing helix chain 'R' and resid 358 through 372 removed outlier: 3.607A pdb=" N VAL R 362 " --> pdb=" O ASP R 358 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N CYS R 371 " --> pdb=" O ASP R 367 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N THR R 372 " --> pdb=" O ALA R 368 " (cutoff:3.500A) Processing helix chain 'R' and resid 380 through 391 removed outlier: 3.760A pdb=" N TYR R 389 " --> pdb=" O VAL R 385 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N THR R 390 " --> pdb=" O LEU R 386 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N GLN R 391 " --> pdb=" O GLN R 387 " (cutoff:3.500A) Processing helix chain 'R' and resid 421 through 439 removed outlier: 4.336A pdb=" N LEU R 425 " --> pdb=" O ILE R 421 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLN R 439 " --> pdb=" O ARG R 435 " (cutoff:3.500A) Processing helix chain 'R' and resid 444 through 457 removed outlier: 3.899A pdb=" N TYR R 455 " --> pdb=" O MET R 451 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N VAL R 456 " --> pdb=" O ARG R 452 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N THR R 457 " --> pdb=" O SER R 453 " (cutoff:3.500A) Processing helix chain 'R' and resid 463 through 474 removed outlier: 5.325A pdb=" N GLU R 468 " --> pdb=" O ALA R 464 " (cutoff:3.500A) Processing helix chain 'R' and resid 489 through 498 Processing helix chain 'R' and resid 501 through 506 removed outlier: 3.512A pdb=" N THR R 505 " --> pdb=" O PRO R 501 " (cutoff:3.500A) Processing helix chain 'R' and resid 532 through 552 removed outlier: 3.589A pdb=" N SER R 539 " --> pdb=" O GLN R 535 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA R 540 " --> pdb=" O GLN R 536 " (cutoff:3.500A) Proline residue: R 541 - end of helix removed outlier: 3.885A pdb=" N ALA R 546 " --> pdb=" O HIS R 542 " (cutoff:3.500A) Processing helix chain 'R' and resid 567 through 576 removed outlier: 3.864A pdb=" N GLY R 571 " --> pdb=" O VAL R 567 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N SER R 576 " --> pdb=" O VAL R 572 " (cutoff:3.500A) Processing helix chain 'R' and resid 588 through 593 removed outlier: 4.067A pdb=" N ILE R 593 " --> pdb=" O CYS R 589 " (cutoff:3.500A) Processing helix chain 'R' and resid 597 through 612 removed outlier: 4.541A pdb=" N ALA R 611 " --> pdb=" O HIS R 607 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SER R 612 " --> pdb=" O GLU R 608 " (cutoff:3.500A) Processing helix chain 'R' and resid 642 through 658 removed outlier: 3.926A pdb=" N LYS R 653 " --> pdb=" O GLN R 649 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU R 654 " --> pdb=" O HIS R 650 " (cutoff:3.500A) Processing helix chain 'R' and resid 687 through 711 removed outlier: 5.152A pdb=" N GLY R 707 " --> pdb=" O LEU R 703 " (cutoff:3.500A) Proline residue: R 708 - end of helix removed outlier: 3.772A pdb=" N THR R 711 " --> pdb=" O GLY R 707 " (cutoff:3.500A) Processing helix chain 'R' and resid 713 through 724 removed outlier: 3.705A pdb=" N SER R 722 " --> pdb=" O ARG R 718 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N THR R 724 " --> pdb=" O MET R 720 " (cutoff:3.500A) Processing helix chain 'R' and resid 749 through 768 removed outlier: 3.674A pdb=" N ILE R 753 " --> pdb=" O ASN R 749 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS R 762 " --> pdb=" O GLU R 758 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU R 766 " --> pdb=" O LYS R 762 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N PHE R 767 " --> pdb=" O TYR R 763 " (cutoff:3.500A) Processing helix chain 'R' and resid 794 through 799 removed outlier: 4.022A pdb=" N HIS R 798 " --> pdb=" O ASN R 794 " (cutoff:3.500A) Proline residue: R 799 - end of helix No H-bonds generated for 'chain 'R' and resid 794 through 799' Processing helix chain 'R' and resid 813 through 832 removed outlier: 4.193A pdb=" N ILE R 817 " --> pdb=" O PRO R 813 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU R 818 " --> pdb=" O TRP R 814 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASP R 819 " --> pdb=" O PRO R 815 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE R 821 " --> pdb=" O ILE R 817 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N MET R 822 " --> pdb=" O LEU R 818 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLY R 823 " --> pdb=" O ASP R 819 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLY R 832 " --> pdb=" O GLY R 828 " (cutoff:3.500A) Processing helix chain 'R' and resid 834 through 851 removed outlier: 4.326A pdb=" N ARG R 840 " --> pdb=" O GLN R 836 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N SER R 850 " --> pdb=" O CYS R 846 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ARG R 851 " --> pdb=" O CYS R 847 " (cutoff:3.500A) Processing helix chain 'R' and resid 866 through 874 removed outlier: 3.812A pdb=" N PHE R 870 " --> pdb=" O PRO R 866 " (cutoff:3.500A) Processing helix chain 'R' and resid 895 through 907 removed outlier: 3.918A pdb=" N ILE R 906 " --> pdb=" O TRP R 902 " (cutoff:3.500A) Processing helix chain 'R' and resid 908 through 918 removed outlier: 3.833A pdb=" N VAL R 915 " --> pdb=" O THR R 911 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA R 916 " --> pdb=" O ARG R 912 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ASN R 917 " --> pdb=" O TRP R 913 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY R 918 " --> pdb=" O MET R 914 " (cutoff:3.500A) Processing helix chain 'R' and resid 932 through 941 removed outlier: 4.835A pdb=" N CYS R 936 " --> pdb=" O ASP R 932 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N GLU R 939 " --> pdb=" O LYS R 935 " (cutoff:3.500A) Processing helix chain 'R' and resid 942 through 952 Proline residue: R 952 - end of helix Processing helix chain 'R' and resid 963 through 979 Processing helix chain 'R' and resid 981 through 998 removed outlier: 3.892A pdb=" N LYS R 985 " --> pdb=" O ASN R 981 " (cutoff:3.500A) Processing helix chain 'R' and resid 1008 through 1023 removed outlier: 4.308A pdb=" N VAL R1012 " --> pdb=" O SER R1008 " (cutoff:3.500A) Proline residue: R1013 - end of helix removed outlier: 3.760A pdb=" N GLN R1021 " --> pdb=" O TYR R1017 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N ALA R1023 " --> pdb=" O GLY R1019 " (cutoff:3.500A) Processing helix chain 'R' and resid 1028 through 1045 removed outlier: 6.187A pdb=" N SER R1045 " --> pdb=" O ALA R1041 " (cutoff:3.500A) Processing helix chain 'R' and resid 1050 through 1058 removed outlier: 4.243A pdb=" N LEU R1058 " --> pdb=" O GLU R1054 " (cutoff:3.500A) Processing helix chain 'R' and resid 1086 through 1096 Processing helix chain 'R' and resid 1101 through 1111 removed outlier: 6.150A pdb=" N TYR R1105 " --> pdb=" O SER R1101 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N PHE R1106 " --> pdb=" O THR R1102 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA R1107 " --> pdb=" O ARG R1103 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU R1110 " --> pdb=" O PHE R1106 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N PHE R1111 " --> pdb=" O ALA R1107 " (cutoff:3.500A) Processing helix chain 'R' and resid 1120 through 1135 removed outlier: 3.557A pdb=" N LEU R1134 " --> pdb=" O ARG R1130 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLY R1135 " --> pdb=" O LEU R1131 " (cutoff:3.500A) Processing helix chain 'R' and resid 1137 through 1149 removed outlier: 4.174A pdb=" N LEU R1141 " --> pdb=" O ASP R1137 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL R1148 " --> pdb=" O GLN R1144 " (cutoff:3.500A) Processing helix chain 'R' and resid 1151 through 1165 removed outlier: 6.413A pdb=" N ALA R1155 " --> pdb=" O GLN R1151 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ASP R1156 " --> pdb=" O GLU R1152 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU R1164 " --> pdb=" O GLY R1160 " (cutoff:3.500A) Processing helix chain 'R' and resid 1168 through 1177 removed outlier: 3.520A pdb=" N LEU R1172 " --> pdb=" O ASN R1168 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA R1173 " --> pdb=" O THR R1169 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N ARG R1174 " --> pdb=" O VAL R1170 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N VAL R1175 " --> pdb=" O GLN R1171 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N VAL R1176 " --> pdb=" O LEU R1172 " (cutoff:3.500A) Processing helix chain 'R' and resid 1181 through 1186 removed outlier: 4.170A pdb=" N MET R1185 " --> pdb=" O PRO R1181 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N SER R1186 " --> pdb=" O ASP R1182 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1181 through 1186' Processing helix chain 'R' and resid 1188 through 1195 removed outlier: 5.797A pdb=" N MET R1192 " --> pdb=" O ASP R1188 " (cutoff:3.500A) Processing helix chain 'R' and resid 1216 through 1233 removed outlier: 4.335A pdb=" N ALA R1220 " --> pdb=" O GLY R1216 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE R1224 " --> pdb=" O ALA R1220 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA R1233 " --> pdb=" O MET R1229 " (cutoff:3.500A) Processing helix chain 'R' and resid 1248 through 1263 removed outlier: 4.254A pdb=" N GLN R1262 " --> pdb=" O THR R1258 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N GLU R1263 " --> pdb=" O TRP R1259 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 19 removed outlier: 5.472A pdb=" N GLU U 16 " --> pdb=" O SER U 12 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ALA U 17 " --> pdb=" O ARG U 13 " (cutoff:3.500A) Processing helix chain 'U' and resid 20 through 25 Processing helix chain 'U' and resid 40 through 54 removed outlier: 4.099A pdb=" N ASP U 52 " --> pdb=" O GLN U 48 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N GLY U 53 " --> pdb=" O TYR U 49 " (cutoff:3.500A) Processing helix chain 'U' and resid 55 through 66 removed outlier: 4.466A pdb=" N TYR U 65 " --> pdb=" O ASP U 61 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N ARG U 66 " --> pdb=" O ALA U 62 " (cutoff:3.500A) Processing helix chain 'U' and resid 79 through 91 removed outlier: 4.079A pdb=" N LEU U 84 " --> pdb=" O LYS U 80 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N GLU U 85 " --> pdb=" O SER U 81 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER U 89 " --> pdb=" O GLU U 85 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ASN U 90 " --> pdb=" O TYR U 86 " (cutoff:3.500A) Proline residue: U 91 - end of helix Processing helix chain 'U' and resid 99 through 108 removed outlier: 3.712A pdb=" N LYS U 104 " --> pdb=" O ARG U 100 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG U 105 " --> pdb=" O ARG U 101 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU U 108 " --> pdb=" O LYS U 104 " (cutoff:3.500A) Processing helix chain 'U' and resid 116 through 125 removed outlier: 4.675A pdb=" N GLN U 120 " --> pdb=" O ASP U 116 " (cutoff:3.500A) Processing helix chain 'U' and resid 126 through 131 removed outlier: 4.635A pdb=" N VAL U 130 " --> pdb=" O LYS U 126 " (cutoff:3.500A) Processing helix chain 'U' and resid 141 through 151 removed outlier: 4.301A pdb=" N ILE U 145 " --> pdb=" O PRO U 141 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLN U 146 " --> pdb=" O MET U 142 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 242 removed outlier: 5.673A pdb=" N LYS U 232 " --> pdb=" O ASN U 228 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N HIS U 242 " --> pdb=" O VAL U 238 " (cutoff:3.500A) Processing helix chain 'U' and resid 250 through 259 Processing helix chain 'U' and resid 324 through 332 removed outlier: 3.598A pdb=" N LEU U 328 " --> pdb=" O PRO U 324 " (cutoff:3.500A) Processing helix chain 'U' and resid 348 through 359 removed outlier: 5.956A pdb=" N LEU U 352 " --> pdb=" O THR U 348 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER U 358 " --> pdb=" O LEU U 354 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ASP U 359 " --> pdb=" O THR U 355 " (cutoff:3.500A) Processing helix chain 'U' and resid 418 through 429 removed outlier: 3.805A pdb=" N SER U 428 " --> pdb=" O ARG U 424 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ILE U 429 " --> pdb=" O VAL U 425 " (cutoff:3.500A) Processing helix chain 'U' and resid 438 through 443 removed outlier: 4.162A pdb=" N VAL U 442 " --> pdb=" O PRO U 438 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N VAL U 443 " --> pdb=" O ARG U 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 438 through 443' Processing helix chain 'U' and resid 446 through 452 removed outlier: 3.837A pdb=" N GLN U 451 " --> pdb=" O GLU U 447 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N MET U 452 " --> pdb=" O VAL U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.555A pdb=" N ALA U 459 " --> pdb=" O THR U 455 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU U 462 " --> pdb=" O HIS U 458 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE U 463 " --> pdb=" O ALA U 459 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N TYR U 464 " --> pdb=" O VAL U 460 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N LYS U 465 " --> pdb=" O MET U 461 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLY U 466 " --> pdb=" O GLU U 462 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE U 467 " --> pdb=" O ILE U 463 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ALA U 468 " --> pdb=" O TYR U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 472 through 482 removed outlier: 4.025A pdb=" N LEU U 481 " --> pdb=" O THR U 477 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N ASN U 482 " --> pdb=" O LYS U 478 " (cutoff:3.500A) Processing helix chain 'U' and resid 488 through 501 Proline residue: U 501 - end of helix Processing helix chain 'U' and resid 505 through 522 Proline residue: U 509 - end of helix removed outlier: 4.125A pdb=" N GLY U 522 " --> pdb=" O SER U 518 " (cutoff:3.500A) Processing helix chain 'U' and resid 530 through 538 removed outlier: 4.524A pdb=" N LEU U 534 " --> pdb=" O ALA U 530 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA U 537 " --> pdb=" O GLU U 533 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ASN U 538 " --> pdb=" O LEU U 534 " (cutoff:3.500A) Processing helix chain 'U' and resid 551 through 559 removed outlier: 3.905A pdb=" N ASN U 555 " --> pdb=" O ILE U 551 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N MET U 557 " --> pdb=" O GLU U 553 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE U 558 " --> pdb=" O VAL U 554 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ARG U 559 " --> pdb=" O ASN U 555 " (cutoff:3.500A) Processing helix chain 'U' and resid 565 through 581 removed outlier: 5.071A pdb=" N THR U 581 " --> pdb=" O LYS U 577 " (cutoff:3.500A) Processing helix chain 'U' and resid 588 through 606 removed outlier: 3.895A pdb=" N LEU U 592 " --> pdb=" O PHE U 588 " (cutoff:3.500A) Proline residue: U 598 - end of helix removed outlier: 3.847A pdb=" N HIS U 601 " --> pdb=" O CYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 610 through 615 Processing helix chain 'U' and resid 648 through 658 removed outlier: 5.083A pdb=" N GLU U 657 " --> pdb=" O GLU U 653 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LYS U 658 " --> pdb=" O GLU U 654 " (cutoff:3.500A) Processing helix chain 'U' and resid 693 through 698 removed outlier: 3.640A pdb=" N ILE U 697 " --> pdb=" O PRO U 693 " (cutoff:3.500A) Processing helix chain 'a' and resid 192 through 204 removed outlier: 4.141A pdb=" N ALA a 201 " --> pdb=" O ASP a 197 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N SER a 202 " --> pdb=" O ALA a 198 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N HIS a 203 " --> pdb=" O HIS a 199 " (cutoff:3.500A) Processing helix chain 'a' and resid 331 through 337 removed outlier: 4.913A pdb=" N PHE a 335 " --> pdb=" O ASN a 331 " (cutoff:3.500A) Processing helix chain 'a' and resid 350 through 370 removed outlier: 3.687A pdb=" N PHE a 354 " --> pdb=" O ASN a 350 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N ARG a 355 " --> pdb=" O PRO a 351 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ALA a 356 " --> pdb=" O LEU a 352 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU a 370 " --> pdb=" O VAL a 366 " (cutoff:3.500A) Processing helix chain 'a' and resid 398 through 407 removed outlier: 5.602A pdb=" N TRP a 402 " --> pdb=" O ASP a 398 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N TYR a 403 " --> pdb=" O ALA a 399 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N SER a 404 " --> pdb=" O GLU a 400 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ILE a 405 " --> pdb=" O LYS a 401 " (cutoff:3.500A) Processing helix chain 'a' and resid 417 through 427 removed outlier: 3.718A pdb=" N SER a 425 " --> pdb=" O ASN a 421 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N CYS a 426 " --> pdb=" O PHE a 422 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N VAL a 427 " --> pdb=" O VAL a 423 " (cutoff:3.500A) Processing helix chain 'a' and resid 455 through 473 Processing helix chain 'a' and resid 475 through 488 Processing helix chain 'a' and resid 510 through 526 removed outlier: 4.093A pdb=" N ILE a 525 " --> pdb=" O ARG a 521 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLY a 526 " --> pdb=" O VAL a 522 " (cutoff:3.500A) Processing helix chain 'a' and resid 528 through 547 removed outlier: 4.761A pdb=" N ILE a 532 " --> pdb=" O ASN a 528 " (cutoff:3.500A) Proline residue: a 534 - end of helix Processing helix chain 'a' and resid 553 through 561 removed outlier: 3.867A pdb=" N SER a 557 " --> pdb=" O PRO a 553 " (cutoff:3.500A) Processing helix chain 'a' and resid 572 through 582 Processing helix chain 'a' and resid 588 through 601 removed outlier: 4.325A pdb=" N TRP a 598 " --> pdb=" O ALA a 594 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N LEU a 599 " --> pdb=" O LEU a 595 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N TYR a 600 " --> pdb=" O ALA a 596 " (cutoff:3.500A) Processing helix chain 'a' and resid 609 through 614 removed outlier: 4.038A pdb=" N TYR a 613 " --> pdb=" O ASP a 609 " (cutoff:3.500A) Proline residue: a 614 - end of helix No H-bonds generated for 'chain 'a' and resid 609 through 614' Processing helix chain 'a' and resid 622 through 637 Proline residue: a 637 - end of helix Processing helix chain 'a' and resid 643 through 657 removed outlier: 3.895A pdb=" N LEU a 652 " --> pdb=" O ALA a 648 " (cutoff:3.500A) Processing helix chain 'a' and resid 674 through 679 removed outlier: 4.548A pdb=" N PHE a 678 " --> pdb=" O ARG a 674 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N SER a 679 " --> pdb=" O ALA a 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 674 through 679' Processing helix chain 'a' and resid 685 through 691 removed outlier: 4.674A pdb=" N ILE a 691 " --> pdb=" O CYS a 687 " (cutoff:3.500A) Processing helix chain 'a' and resid 699 through 712 Processing helix chain 'a' and resid 759 through 778 removed outlier: 4.572A pdb=" N ASN a 778 " --> pdb=" O ASN a 774 " (cutoff:3.500A) Processing helix chain 'a' and resid 789 through 803 removed outlier: 4.526A pdb=" N ILE a 803 " --> pdb=" O LYS a 799 " (cutoff:3.500A) Processing helix chain 'a' and resid 806 through 814 Processing helix chain 'a' and resid 815 through 824 Proline residue: a 824 - end of helix Processing helix chain 'a' and resid 863 through 868 removed outlier: 4.337A pdb=" N THR a 867 " --> pdb=" O SER a 863 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N ASN a 868 " --> pdb=" O LEU a 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 863 through 868' Processing helix chain 'a' and resid 878 through 888 removed outlier: 3.634A pdb=" N ILE a 882 " --> pdb=" O ASP a 878 " (cutoff:3.500A) Processing helix chain 'a' and resid 896 through 910 Proline residue: a 907 - end of helix Processing helix chain 'a' and resid 913 through 939 removed outlier: 4.325A pdb=" N GLN a 919 " --> pdb=" O PHE a 915 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN a 937 " --> pdb=" O THR a 933 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE a 938 " --> pdb=" O LEU a 934 " (cutoff:3.500A) Processing helix chain 'a' and resid 958 through 978 Processing helix chain 'a' and resid 984 through 989 removed outlier: 3.796A pdb=" N LEU a 988 " --> pdb=" O LEU a 984 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER a 989 " --> pdb=" O GLU a 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 984 through 989' Processing helix chain 'a' and resid 1018 through 1035 removed outlier: 3.852A pdb=" N HIS a1033 " --> pdb=" O GLU a1029 " (cutoff:3.500A) Processing helix chain 'a' and resid 1062 through 1067 removed outlier: 4.374A pdb=" N VAL a1066 " --> pdb=" O PRO a1062 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N PHE a1067 " --> pdb=" O PRO a1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1062 through 1067' Processing helix chain 'a' and resid 1111 through 1119 removed outlier: 4.269A pdb=" N TRP a1115 " --> pdb=" O PRO a1111 " (cutoff:3.500A) Processing helix chain 'a' and resid 1120 through 1132 removed outlier: 3.857A pdb=" N GLN a1124 " --> pdb=" O ARG a1120 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ALA a1128 " --> pdb=" O GLN a1124 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N TRP a1129 " --> pdb=" O GLN a1125 " (cutoff:3.500A) Processing helix chain 'a' and resid 1159 through 1170 Processing helix chain 'a' and resid 1228 through 1233 removed outlier: 3.792A pdb=" N TYR a1232 " --> pdb=" O PRO a1228 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ASN a1233 " --> pdb=" O VAL a1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1228 through 1233' Processing helix chain 'a' and resid 723 through 728 Processing helix chain 'b' and resid 192 through 204 Processing helix chain 'b' and resid 331 through 337 removed outlier: 4.719A pdb=" N PHE b 335 " --> pdb=" O ASN b 331 " (cutoff:3.500A) Processing helix chain 'b' and resid 350 through 370 removed outlier: 3.811A pdb=" N PHE b 354 " --> pdb=" O ASN b 350 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ARG b 355 " --> pdb=" O PRO b 351 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N ALA b 356 " --> pdb=" O LEU b 352 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASN b 369 " --> pdb=" O PHE b 365 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU b 370 " --> pdb=" O VAL b 366 " (cutoff:3.500A) Processing helix chain 'b' and resid 398 through 407 removed outlier: 5.980A pdb=" N TRP b 402 " --> pdb=" O ASP b 398 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N TYR b 403 " --> pdb=" O ALA b 399 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N SER b 404 " --> pdb=" O GLU b 400 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ILE b 405 " --> pdb=" O LYS b 401 " (cutoff:3.500A) Processing helix chain 'b' and resid 417 through 427 removed outlier: 5.056A pdb=" N VAL b 427 " --> pdb=" O VAL b 423 " (cutoff:3.500A) Processing helix chain 'b' and resid 455 through 473 removed outlier: 4.042A pdb=" N MET b 472 " --> pdb=" O ARG b 468 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ASN b 473 " --> pdb=" O LEU b 469 " (cutoff:3.500A) Processing helix chain 'b' and resid 475 through 488 removed outlier: 4.104A pdb=" N ILE b 479 " --> pdb=" O ASN b 475 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLN b 488 " --> pdb=" O THR b 484 " (cutoff:3.500A) Processing helix chain 'b' and resid 510 through 526 removed outlier: 3.537A pdb=" N GLN b 518 " --> pdb=" O ARG b 514 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE b 525 " --> pdb=" O ARG b 521 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLY b 526 " --> pdb=" O VAL b 522 " (cutoff:3.500A) Processing helix chain 'b' and resid 528 through 547 removed outlier: 3.833A pdb=" N ILE b 532 " --> pdb=" O ASN b 528 " (cutoff:3.500A) Proline residue: b 534 - end of helix Processing helix chain 'b' and resid 553 through 561 removed outlier: 4.778A pdb=" N SER b 561 " --> pdb=" O SER b 557 " (cutoff:3.500A) Processing helix chain 'b' and resid 572 through 582 Processing helix chain 'b' and resid 588 through 601 removed outlier: 3.679A pdb=" N LEU b 595 " --> pdb=" O PHE b 591 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA b 596 " --> pdb=" O ARG b 592 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU b 599 " --> pdb=" O LEU b 595 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N TYR b 600 " --> pdb=" O ALA b 596 " (cutoff:3.500A) Processing helix chain 'b' and resid 609 through 614 removed outlier: 4.121A pdb=" N TYR b 613 " --> pdb=" O ASP b 609 " (cutoff:3.500A) Proline residue: b 614 - end of helix No H-bonds generated for 'chain 'b' and resid 609 through 614' Processing helix chain 'b' and resid 622 through 637 Proline residue: b 637 - end of helix Processing helix chain 'b' and resid 643 through 657 Processing helix chain 'b' and resid 674 through 679 removed outlier: 4.336A pdb=" N PHE b 678 " --> pdb=" O ARG b 674 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N SER b 679 " --> pdb=" O ALA b 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 674 through 679' Processing helix chain 'b' and resid 685 through 691 removed outlier: 4.430A pdb=" N ILE b 691 " --> pdb=" O CYS b 687 " (cutoff:3.500A) Processing helix chain 'b' and resid 699 through 712 Processing helix chain 'b' and resid 759 through 778 removed outlier: 4.696A pdb=" N ASN b 778 " --> pdb=" O ASN b 774 " (cutoff:3.500A) Processing helix chain 'b' and resid 789 through 803 removed outlier: 4.205A pdb=" N ILE b 803 " --> pdb=" O LYS b 799 " (cutoff:3.500A) Processing helix chain 'b' and resid 806 through 814 Processing helix chain 'b' and resid 815 through 824 Proline residue: b 824 - end of helix Processing helix chain 'b' and resid 863 through 868 removed outlier: 4.332A pdb=" N THR b 867 " --> pdb=" O SER b 863 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ASN b 868 " --> pdb=" O LEU b 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 863 through 868' Processing helix chain 'b' and resid 878 through 888 Processing helix chain 'b' and resid 896 through 910 Proline residue: b 907 - end of helix Processing helix chain 'b' and resid 913 through 939 removed outlier: 3.501A pdb=" N ASN b 917 " --> pdb=" O GLU b 913 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLN b 937 " --> pdb=" O THR b 933 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE b 938 " --> pdb=" O LEU b 934 " (cutoff:3.500A) Processing helix chain 'b' and resid 958 through 978 Processing helix chain 'b' and resid 984 through 989 removed outlier: 3.901A pdb=" N LEU b 988 " --> pdb=" O LEU b 984 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N SER b 989 " --> pdb=" O GLU b 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 984 through 989' Processing helix chain 'b' and resid 1018 through 1035 removed outlier: 4.000A pdb=" N HIS b1033 " --> pdb=" O GLU b1029 " (cutoff:3.500A) Processing helix chain 'b' and resid 1062 through 1067 removed outlier: 4.256A pdb=" N VAL b1066 " --> pdb=" O PRO b1062 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N PHE b1067 " --> pdb=" O PRO b1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1062 through 1067' Processing helix chain 'b' and resid 1111 through 1119 removed outlier: 4.317A pdb=" N TRP b1115 " --> pdb=" O PRO b1111 " (cutoff:3.500A) Processing helix chain 'b' and resid 1120 through 1132 removed outlier: 4.110A pdb=" N GLN b1124 " --> pdb=" O ARG b1120 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N ALA b1128 " --> pdb=" O GLN b1124 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N TRP b1129 " --> pdb=" O GLN b1125 " (cutoff:3.500A) Processing helix chain 'b' and resid 1159 through 1170 Processing helix chain 'b' and resid 1228 through 1233 removed outlier: 3.952A pdb=" N TYR b1232 " --> pdb=" O PRO b1228 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ASN b1233 " --> pdb=" O VAL b1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1228 through 1233' Processing helix chain 'b' and resid 723 through 728 Processing helix chain 'd' and resid 192 through 204 removed outlier: 3.736A pdb=" N ALA d 201 " --> pdb=" O ASP d 197 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N SER d 202 " --> pdb=" O ALA d 198 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N HIS d 203 " --> pdb=" O HIS d 199 " (cutoff:3.500A) Processing helix chain 'd' and resid 331 through 337 removed outlier: 4.557A pdb=" N PHE d 335 " --> pdb=" O ASN d 331 " (cutoff:3.500A) Processing helix chain 'd' and resid 350 through 370 removed outlier: 5.224A pdb=" N ARG d 355 " --> pdb=" O PRO d 351 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ALA d 356 " --> pdb=" O LEU d 352 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU d 370 " --> pdb=" O VAL d 366 " (cutoff:3.500A) Processing helix chain 'd' and resid 398 through 407 removed outlier: 4.862A pdb=" N TRP d 402 " --> pdb=" O ASP d 398 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR d 403 " --> pdb=" O ALA d 399 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N SER d 404 " --> pdb=" O GLU d 400 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N ILE d 405 " --> pdb=" O LYS d 401 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR d 407 " --> pdb=" O TYR d 403 " (cutoff:3.500A) Processing helix chain 'd' and resid 417 through 427 removed outlier: 5.293A pdb=" N VAL d 427 " --> pdb=" O VAL d 423 " (cutoff:3.500A) Processing helix chain 'd' and resid 455 through 473 Processing helix chain 'd' and resid 475 through 488 Processing helix chain 'd' and resid 510 through 526 removed outlier: 4.200A pdb=" N ILE d 525 " --> pdb=" O ARG d 521 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLY d 526 " --> pdb=" O VAL d 522 " (cutoff:3.500A) Processing helix chain 'd' and resid 528 through 547 removed outlier: 3.782A pdb=" N ILE d 532 " --> pdb=" O ASN d 528 " (cutoff:3.500A) Proline residue: d 534 - end of helix Processing helix chain 'd' and resid 553 through 561 Processing helix chain 'd' and resid 572 through 582 Processing helix chain 'd' and resid 588 through 601 removed outlier: 4.519A pdb=" N ARG d 592 " --> pdb=" O PHE d 588 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU d 599 " --> pdb=" O LEU d 595 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TYR d 600 " --> pdb=" O ALA d 596 " (cutoff:3.500A) Processing helix chain 'd' and resid 609 through 614 removed outlier: 4.169A pdb=" N TYR d 613 " --> pdb=" O ASP d 609 " (cutoff:3.500A) Proline residue: d 614 - end of helix No H-bonds generated for 'chain 'd' and resid 609 through 614' Processing helix chain 'd' and resid 622 through 637 Proline residue: d 637 - end of helix Processing helix chain 'd' and resid 643 through 657 removed outlier: 3.984A pdb=" N LEU d 652 " --> pdb=" O ALA d 648 " (cutoff:3.500A) Processing helix chain 'd' and resid 674 through 679 removed outlier: 4.287A pdb=" N PHE d 678 " --> pdb=" O ARG d 674 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N SER d 679 " --> pdb=" O ALA d 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 674 through 679' Processing helix chain 'd' and resid 685 through 691 removed outlier: 4.431A pdb=" N ILE d 691 " --> pdb=" O CYS d 687 " (cutoff:3.500A) Processing helix chain 'd' and resid 699 through 712 Processing helix chain 'd' and resid 759 through 778 removed outlier: 4.946A pdb=" N ASN d 778 " --> pdb=" O ASN d 774 " (cutoff:3.500A) Processing helix chain 'd' and resid 789 through 803 removed outlier: 4.272A pdb=" N ILE d 803 " --> pdb=" O LYS d 799 " (cutoff:3.500A) Processing helix chain 'd' and resid 806 through 814 Processing helix chain 'd' and resid 815 through 824 Proline residue: d 824 - end of helix Processing helix chain 'd' and resid 863 through 868 removed outlier: 4.446A pdb=" N THR d 867 " --> pdb=" O SER d 863 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ASN d 868 " --> pdb=" O LEU d 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 863 through 868' Processing helix chain 'd' and resid 878 through 888 removed outlier: 3.661A pdb=" N ILE d 882 " --> pdb=" O ASP d 878 " (cutoff:3.500A) Processing helix chain 'd' and resid 896 through 910 Proline residue: d 907 - end of helix Processing helix chain 'd' and resid 913 through 939 removed outlier: 4.526A pdb=" N GLN d 919 " --> pdb=" O PHE d 915 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR d 933 " --> pdb=" O GLN d 929 " (cutoff:3.500A) Processing helix chain 'd' and resid 958 through 978 Processing helix chain 'd' and resid 984 through 989 removed outlier: 3.902A pdb=" N LEU d 988 " --> pdb=" O LEU d 984 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N SER d 989 " --> pdb=" O GLU d 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 984 through 989' Processing helix chain 'd' and resid 1018 through 1035 removed outlier: 4.076A pdb=" N HIS d1033 " --> pdb=" O GLU d1029 " (cutoff:3.500A) Processing helix chain 'd' and resid 1062 through 1067 removed outlier: 4.413A pdb=" N VAL d1066 " --> pdb=" O PRO d1062 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N PHE d1067 " --> pdb=" O PRO d1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 1062 through 1067' Processing helix chain 'd' and resid 1111 through 1119 removed outlier: 3.809A pdb=" N TRP d1115 " --> pdb=" O PRO d1111 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ASN d1118 " --> pdb=" O LEU d1114 " (cutoff:3.500A) Processing helix chain 'd' and resid 1120 through 1132 removed outlier: 3.785A pdb=" N GLN d1124 " --> pdb=" O ARG d1120 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ALA d1128 " --> pdb=" O GLN d1124 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N TRP d1129 " --> pdb=" O GLN d1125 " (cutoff:3.500A) Processing helix chain 'd' and resid 1159 through 1170 Processing helix chain 'd' and resid 1228 through 1233 removed outlier: 3.832A pdb=" N TYR d1232 " --> pdb=" O PRO d1228 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN d1233 " --> pdb=" O VAL d1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 1228 through 1233' Processing helix chain 'd' and resid 723 through 728 removed outlier: 3.781A pdb=" N GLY d 728 " --> pdb=" O THR d 723 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 723 through 728' Processing helix chain 'e' and resid 192 through 204 removed outlier: 3.925A pdb=" N ALA e 201 " --> pdb=" O ASP e 197 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N SER e 202 " --> pdb=" O ALA e 198 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N HIS e 203 " --> pdb=" O HIS e 199 " (cutoff:3.500A) Processing helix chain 'e' and resid 331 through 337 removed outlier: 4.129A pdb=" N PHE e 335 " --> pdb=" O ASN e 331 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLN e 337 " --> pdb=" O HIS e 333 " (cutoff:3.500A) Processing helix chain 'e' and resid 350 through 370 removed outlier: 3.790A pdb=" N PHE e 354 " --> pdb=" O ASN e 350 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ARG e 355 " --> pdb=" O PRO e 351 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA e 356 " --> pdb=" O LEU e 352 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU e 370 " --> pdb=" O VAL e 366 " (cutoff:3.500A) Processing helix chain 'e' and resid 398 through 407 removed outlier: 3.744A pdb=" N TRP e 402 " --> pdb=" O ASP e 398 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR e 403 " --> pdb=" O ALA e 399 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N SER e 404 " --> pdb=" O GLU e 400 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ILE e 405 " --> pdb=" O LYS e 401 " (cutoff:3.500A) Processing helix chain 'e' and resid 417 through 427 removed outlier: 3.548A pdb=" N CYS e 426 " --> pdb=" O PHE e 422 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N VAL e 427 " --> pdb=" O VAL e 423 " (cutoff:3.500A) Processing helix chain 'e' and resid 455 through 473 Processing helix chain 'e' and resid 475 through 488 Processing helix chain 'e' and resid 510 through 526 removed outlier: 4.107A pdb=" N ILE e 525 " --> pdb=" O ARG e 521 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLY e 526 " --> pdb=" O VAL e 522 " (cutoff:3.500A) Processing helix chain 'e' and resid 528 through 547 removed outlier: 4.846A pdb=" N ILE e 532 " --> pdb=" O ASN e 528 " (cutoff:3.500A) Proline residue: e 534 - end of helix Processing helix chain 'e' and resid 553 through 561 removed outlier: 3.696A pdb=" N THR e 559 " --> pdb=" O ILE e 555 " (cutoff:3.500A) Processing helix chain 'e' and resid 572 through 582 Processing helix chain 'e' and resid 588 through 601 removed outlier: 4.627A pdb=" N LEU e 599 " --> pdb=" O LEU e 595 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR e 600 " --> pdb=" O ALA e 596 " (cutoff:3.500A) Processing helix chain 'e' and resid 609 through 614 removed outlier: 3.946A pdb=" N TYR e 613 " --> pdb=" O ASP e 609 " (cutoff:3.500A) Proline residue: e 614 - end of helix No H-bonds generated for 'chain 'e' and resid 609 through 614' Processing helix chain 'e' and resid 622 through 637 Proline residue: e 637 - end of helix Processing helix chain 'e' and resid 643 through 657 removed outlier: 3.899A pdb=" N LEU e 652 " --> pdb=" O ALA e 648 " (cutoff:3.500A) Processing helix chain 'e' and resid 674 through 679 removed outlier: 4.219A pdb=" N PHE e 678 " --> pdb=" O ARG e 674 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N SER e 679 " --> pdb=" O ALA e 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 674 through 679' Processing helix chain 'e' and resid 685 through 691 removed outlier: 4.559A pdb=" N ILE e 691 " --> pdb=" O CYS e 687 " (cutoff:3.500A) Processing helix chain 'e' and resid 699 through 712 Processing helix chain 'e' and resid 759 through 778 removed outlier: 4.550A pdb=" N ASN e 778 " --> pdb=" O ASN e 774 " (cutoff:3.500A) Processing helix chain 'e' and resid 789 through 803 removed outlier: 4.415A pdb=" N ILE e 803 " --> pdb=" O LYS e 799 " (cutoff:3.500A) Processing helix chain 'e' and resid 806 through 814 Processing helix chain 'e' and resid 815 through 824 Proline residue: e 824 - end of helix Processing helix chain 'e' and resid 863 through 868 removed outlier: 4.474A pdb=" N THR e 867 " --> pdb=" O SER e 863 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ASN e 868 " --> pdb=" O LEU e 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 863 through 868' Processing helix chain 'e' and resid 878 through 888 removed outlier: 3.650A pdb=" N ILE e 882 " --> pdb=" O ASP e 878 " (cutoff:3.500A) Processing helix chain 'e' and resid 896 through 910 removed outlier: 4.062A pdb=" N TYR e 906 " --> pdb=" O ALA e 902 " (cutoff:3.500A) Proline residue: e 907 - end of helix Processing helix chain 'e' and resid 913 through 939 removed outlier: 3.906A pdb=" N GLN e 937 " --> pdb=" O THR e 933 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE e 938 " --> pdb=" O LEU e 934 " (cutoff:3.500A) Processing helix chain 'e' and resid 958 through 978 Processing helix chain 'e' and resid 984 through 989 removed outlier: 3.869A pdb=" N LEU e 988 " --> pdb=" O LEU e 984 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N SER e 989 " --> pdb=" O GLU e 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 984 through 989' Processing helix chain 'e' and resid 1018 through 1035 Processing helix chain 'e' and resid 1062 through 1067 removed outlier: 4.160A pdb=" N VAL e1066 " --> pdb=" O PRO e1062 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N PHE e1067 " --> pdb=" O PRO e1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 1062 through 1067' Processing helix chain 'e' and resid 1111 through 1119 removed outlier: 3.817A pdb=" N TRP e1115 " --> pdb=" O PRO e1111 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ASN e1118 " --> pdb=" O LEU e1114 " (cutoff:3.500A) Processing helix chain 'e' and resid 1120 through 1132 removed outlier: 5.770A pdb=" N ALA e1128 " --> pdb=" O GLN e1124 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N TRP e1129 " --> pdb=" O GLN e1125 " (cutoff:3.500A) Processing helix chain 'e' and resid 1159 through 1170 Processing helix chain 'e' and resid 1228 through 1233 removed outlier: 3.942A pdb=" N TYR e1232 " --> pdb=" O PRO e1228 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ASN e1233 " --> pdb=" O VAL e1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 1228 through 1233' Processing helix chain 'e' and resid 723 through 728 removed outlier: 3.738A pdb=" N GLY e 728 " --> pdb=" O THR e 723 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 723 through 728' Processing helix chain 'c' and resid 192 through 204 removed outlier: 4.046A pdb=" N ALA c 201 " --> pdb=" O ASP c 197 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER c 202 " --> pdb=" O ALA c 198 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N HIS c 203 " --> pdb=" O HIS c 199 " (cutoff:3.500A) Processing helix chain 'c' and resid 331 through 337 removed outlier: 4.739A pdb=" N PHE c 335 " --> pdb=" O ASN c 331 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS c 336 " --> pdb=" O ILE c 332 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLN c 337 " --> pdb=" O HIS c 333 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 331 through 337' Processing helix chain 'c' and resid 350 through 370 removed outlier: 3.780A pdb=" N PHE c 354 " --> pdb=" O ASN c 350 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N ARG c 355 " --> pdb=" O PRO c 351 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ALA c 356 " --> pdb=" O LEU c 352 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU c 370 " --> pdb=" O VAL c 366 " (cutoff:3.500A) Processing helix chain 'c' and resid 399 through 407 removed outlier: 4.006A pdb=" N TYR c 403 " --> pdb=" O ALA c 399 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N SER c 404 " --> pdb=" O GLU c 400 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE c 405 " --> pdb=" O LYS c 401 " (cutoff:3.500A) Processing helix chain 'c' and resid 417 through 427 removed outlier: 3.773A pdb=" N SER c 425 " --> pdb=" O ASN c 421 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N VAL c 427 " --> pdb=" O VAL c 423 " (cutoff:3.500A) Processing helix chain 'c' and resid 455 through 473 Processing helix chain 'c' and resid 475 through 488 removed outlier: 3.928A pdb=" N GLN c 488 " --> pdb=" O THR c 484 " (cutoff:3.500A) Processing helix chain 'c' and resid 510 through 526 removed outlier: 4.073A pdb=" N ILE c 525 " --> pdb=" O ARG c 521 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLY c 526 " --> pdb=" O VAL c 522 " (cutoff:3.500A) Processing helix chain 'c' and resid 528 through 547 removed outlier: 4.009A pdb=" N ILE c 532 " --> pdb=" O ASN c 528 " (cutoff:3.500A) Proline residue: c 534 - end of helix Processing helix chain 'c' and resid 553 through 561 Processing helix chain 'c' and resid 572 through 582 Processing helix chain 'c' and resid 588 through 601 removed outlier: 3.722A pdb=" N LEU c 595 " --> pdb=" O PHE c 591 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LEU c 599 " --> pdb=" O LEU c 595 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR c 600 " --> pdb=" O ALA c 596 " (cutoff:3.500A) Processing helix chain 'c' and resid 609 through 614 removed outlier: 4.181A pdb=" N TYR c 613 " --> pdb=" O ASP c 609 " (cutoff:3.500A) Proline residue: c 614 - end of helix No H-bonds generated for 'chain 'c' and resid 609 through 614' Processing helix chain 'c' and resid 622 through 637 Proline residue: c 637 - end of helix Processing helix chain 'c' and resid 643 through 657 removed outlier: 4.437A pdb=" N LYS c 647 " --> pdb=" O CYS c 643 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU c 652 " --> pdb=" O ALA c 648 " (cutoff:3.500A) Processing helix chain 'c' and resid 674 through 679 removed outlier: 4.320A pdb=" N PHE c 678 " --> pdb=" O ARG c 674 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N SER c 679 " --> pdb=" O ALA c 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 674 through 679' Processing helix chain 'c' and resid 685 through 691 removed outlier: 4.433A pdb=" N ILE c 691 " --> pdb=" O CYS c 687 " (cutoff:3.500A) Processing helix chain 'c' and resid 699 through 712 Processing helix chain 'c' and resid 759 through 778 removed outlier: 5.128A pdb=" N ASN c 778 " --> pdb=" O ASN c 774 " (cutoff:3.500A) Processing helix chain 'c' and resid 789 through 803 removed outlier: 4.100A pdb=" N ILE c 803 " --> pdb=" O LYS c 799 " (cutoff:3.500A) Processing helix chain 'c' and resid 806 through 813 Processing helix chain 'c' and resid 814 through 824 Proline residue: c 824 - end of helix Processing helix chain 'c' and resid 863 through 868 removed outlier: 4.425A pdb=" N THR c 867 " --> pdb=" O SER c 863 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N ASN c 868 " --> pdb=" O LEU c 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 863 through 868' Processing helix chain 'c' and resid 878 through 889 removed outlier: 4.766A pdb=" N GLY c 889 " --> pdb=" O ALA c 885 " (cutoff:3.500A) Processing helix chain 'c' and resid 896 through 939 Proline residue: c 907 - end of helix removed outlier: 3.707A pdb=" N THR c 912 " --> pdb=" O MET c 908 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLU c 913 " --> pdb=" O TYR c 909 " (cutoff:3.500A) removed outlier: 9.449A pdb=" N VAL c 914 " --> pdb=" O ALA c 910 " (cutoff:3.500A) removed outlier: 9.464A pdb=" N PHE c 915 " --> pdb=" O ASP c 911 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N SER c 916 " --> pdb=" O THR c 912 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N ASN c 917 " --> pdb=" O GLU c 913 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN c 919 " --> pdb=" O PHE c 915 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN c 937 " --> pdb=" O THR c 933 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE c 938 " --> pdb=" O LEU c 934 " (cutoff:3.500A) Processing helix chain 'c' and resid 958 through 978 Processing helix chain 'c' and resid 984 through 989 removed outlier: 3.912A pdb=" N LEU c 988 " --> pdb=" O LEU c 984 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N SER c 989 " --> pdb=" O GLU c 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 984 through 989' Processing helix chain 'c' and resid 1018 through 1035 removed outlier: 4.008A pdb=" N HIS c1033 " --> pdb=" O GLU c1029 " (cutoff:3.500A) Processing helix chain 'c' and resid 1062 through 1067 removed outlier: 4.035A pdb=" N VAL c1066 " --> pdb=" O PRO c1062 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N PHE c1067 " --> pdb=" O PRO c1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 1062 through 1067' Processing helix chain 'c' and resid 1111 through 1119 removed outlier: 4.115A pdb=" N TRP c1115 " --> pdb=" O PRO c1111 " (cutoff:3.500A) Processing helix chain 'c' and resid 1120 through 1132 removed outlier: 4.094A pdb=" N GLN c1124 " --> pdb=" O ARG c1120 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N ALA c1128 " --> pdb=" O GLN c1124 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N TRP c1129 " --> pdb=" O GLN c1125 " (cutoff:3.500A) Processing helix chain 'c' and resid 1159 through 1170 Processing helix chain 'c' and resid 1228 through 1233 removed outlier: 3.684A pdb=" N TYR c1232 " --> pdb=" O PRO c1228 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ASN c1233 " --> pdb=" O VAL c1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 1228 through 1233' Processing helix chain 'c' and resid 723 through 728 Processing sheet with id= 1, first strand: chain 'A' and resid 265 through 271 removed outlier: 4.696A pdb=" N SER A 265 " --> pdb=" O HIS A 307 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N VAL A 301 " --> pdb=" O ILE A 271 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 376 through 380 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'A' and resid 447 through 451 Processing sheet with id= 4, first strand: chain 'A' and resid 603 through 608 Processing sheet with id= 5, first strand: chain 'A' and resid 716 through 721 removed outlier: 3.894A pdb=" N ILE A 719 " --> pdb=" O LEU A 739 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N LEU A 739 " --> pdb=" O ILE A 719 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR A 721 " --> pdb=" O GLU A 737 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N GLU A 737 " --> pdb=" O TYR A 721 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 846 through 851 removed outlier: 3.833A pdb=" N MET A 846 " --> pdb=" O GLN A1002 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ALA A 998 " --> pdb=" O THR A 850 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 1074 through 1077 removed outlier: 3.762A pdb=" N ILE A1045 " --> pdb=" O ILE A1139 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N ASP A1044 " --> pdb=" O THR A1202 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N TYR A1198 " --> pdb=" O GLY A1048 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A' and resid 1093 through 1096 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'A' and resid 1145 through 1151 removed outlier: 3.502A pdb=" N TYR A1151 " --> pdb=" O VAL A1182 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 1154 through 1157 No H-bonds generated for sheet with id= 10 Processing sheet with id= 11, first strand: chain 'B' and resid 266 through 271 removed outlier: 6.785A pdb=" N VAL B 301 " --> pdb=" O ILE B 271 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 377 through 380 removed outlier: 4.120A pdb=" N GLY B 377 " --> pdb=" O SER B 393 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 447 through 451 Processing sheet with id= 14, first strand: chain 'B' and resid 603 through 608 Processing sheet with id= 15, first strand: chain 'B' and resid 716 through 721 removed outlier: 3.528A pdb=" N TYR B 721 " --> pdb=" O GLU B 737 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N GLU B 737 " --> pdb=" O TYR B 721 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 845 through 851 removed outlier: 3.907A pdb=" N MET B 846 " --> pdb=" O GLN B1002 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLN B1002 " --> pdb=" O MET B 846 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA B 998 " --> pdb=" O THR B 850 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 1093 through 1096 No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'B' and resid 1106 through 1110 Processing sheet with id= 19, first strand: chain 'B' and resid 1145 through 1151 removed outlier: 3.721A pdb=" N TYR B1151 " --> pdb=" O VAL B1182 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 1154 through 1157 No H-bonds generated for sheet with id= 20 Processing sheet with id= 21, first strand: chain 'C' and resid 180 through 183 removed outlier: 4.306A pdb=" N ALA C 188 " --> pdb=" O CYS C 183 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'C' and resid 376 through 381 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'C' and resid 446 through 451 removed outlier: 6.137A pdb=" N GLU C 446 " --> pdb=" O ALA C1261 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'C' and resid 603 through 608 Processing sheet with id= 25, first strand: chain 'C' and resid 716 through 721 removed outlier: 4.086A pdb=" N ILE C 719 " --> pdb=" O LEU C 739 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N LEU C 739 " --> pdb=" O ILE C 719 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TYR C 721 " --> pdb=" O GLU C 737 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU C 737 " --> pdb=" O TYR C 721 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'C' and resid 845 through 851 removed outlier: 3.727A pdb=" N MET C 846 " --> pdb=" O GLN C1002 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA C 998 " --> pdb=" O THR C 850 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'C' and resid 1074 through 1077 removed outlier: 3.817A pdb=" N ILE C1045 " --> pdb=" O ILE C1139 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N ASP C1044 " --> pdb=" O THR C1202 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N TYR C1198 " --> pdb=" O GLY C1048 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'C' and resid 1093 through 1096 No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'C' and resid 1145 through 1151 removed outlier: 3.608A pdb=" N TYR C1151 " --> pdb=" O VAL C1182 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'C' and resid 1154 through 1157 No H-bonds generated for sheet with id= 30 Processing sheet with id= 31, first strand: chain 'D' and resid 377 through 381 removed outlier: 4.523A pdb=" N GLY D 377 " --> pdb=" O SER D 393 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ALA D 389 " --> pdb=" O ASP D 381 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'D' and resid 447 through 451 Processing sheet with id= 33, first strand: chain 'D' and resid 603 through 608 Processing sheet with id= 34, first strand: chain 'D' and resid 716 through 721 removed outlier: 3.692A pdb=" N ILE D 719 " --> pdb=" O LEU D 739 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N LEU D 739 " --> pdb=" O ILE D 719 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N TYR D 721 " --> pdb=" O GLU D 737 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N GLU D 737 " --> pdb=" O TYR D 721 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'D' and resid 845 through 851 removed outlier: 3.823A pdb=" N MET D 846 " --> pdb=" O GLN D1002 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ALA D 998 " --> pdb=" O THR D 850 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'D' and resid 1074 through 1077 Processing sheet with id= 37, first strand: chain 'D' and resid 1093 through 1096 No H-bonds generated for sheet with id= 37 Processing sheet with id= 38, first strand: chain 'D' and resid 1136 through 1140 removed outlier: 3.807A pdb=" N ILE D1045 " --> pdb=" O ILE D1139 " (cutoff:3.500A) removed outlier: 7.332A pdb=" N ASP D1044 " --> pdb=" O THR D1202 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N TYR D1198 " --> pdb=" O GLY D1048 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'D' and resid 1145 through 1152 removed outlier: 3.578A pdb=" N TYR D1151 " --> pdb=" O VAL D1182 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'D' and resid 1154 through 1157 No H-bonds generated for sheet with id= 40 Processing sheet with id= 41, first strand: chain 'E' and resid 265 through 271 removed outlier: 4.746A pdb=" N SER E 265 " --> pdb=" O HIS E 307 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N VAL E 301 " --> pdb=" O ILE E 271 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'E' and resid 377 through 380 removed outlier: 4.819A pdb=" N GLY E 377 " --> pdb=" O SER E 393 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'E' and resid 447 through 451 Processing sheet with id= 44, first strand: chain 'E' and resid 603 through 608 removed outlier: 5.961A pdb=" N VAL E 607 " --> pdb=" O LEU E 875 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 716 through 720 removed outlier: 3.801A pdb=" N ILE E 719 " --> pdb=" O LEU E 739 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N LEU E 739 " --> pdb=" O ILE E 719 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'E' and resid 845 through 851 removed outlier: 3.666A pdb=" N MET E 846 " --> pdb=" O GLN E1002 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN E1002 " --> pdb=" O MET E 846 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA E 998 " --> pdb=" O THR E 850 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'E' and resid 1074 through 1077 Processing sheet with id= 48, first strand: chain 'E' and resid 1093 through 1096 No H-bonds generated for sheet with id= 48 Processing sheet with id= 49, first strand: chain 'E' and resid 1145 through 1152 removed outlier: 3.566A pdb=" N TYR E1151 " --> pdb=" O VAL E1182 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'E' and resid 1154 through 1158 No H-bonds generated for sheet with id= 50 Processing sheet with id= 51, first strand: chain 'H' and resid 42 through 46 removed outlier: 6.430A pdb=" N LYS H 171 " --> pdb=" O LEU H 59 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'H' and resid 156 through 159 removed outlier: 6.796A pdb=" N PHE H 156 " --> pdb=" O ALA H 167 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N TYR H 195 " --> pdb=" O THR H 237 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'H' and resid 350 through 355 removed outlier: 3.729A pdb=" N VAL H 370 " --> pdb=" O VAL H 351 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR H 355 " --> pdb=" O ARG H 372 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'H' and resid 393 through 396 removed outlier: 4.053A pdb=" N LYS H 739 " --> pdb=" O TRP H 396 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY H 705 " --> pdb=" O ARG H 758 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'H' and resid 434 through 441 removed outlier: 6.145A pdb=" N TYR H 638 " --> pdb=" O TYR H 441 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N GLU H 650 " --> pdb=" O PRO H 643 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS H 615 " --> pdb=" O SER H 576 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N PHE H 573 " --> pdb=" O SER H 511 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG H 548 " --> pdb=" O VAL H 512 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'H' and resid 864 through 869 removed outlier: 6.148A pdb=" N ARG H 864 " --> pdb=" O SER H 844 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU H 868 " --> pdb=" O CYS H 848 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASP H 850 " --> pdb=" O LEU H 868 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP H 823 " --> pdb=" O THR H 843 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP H 827 " --> pdb=" O THR H 847 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ILE H 885 " --> pdb=" O VAL H 824 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N MET H 889 " --> pdb=" O LEU H 828 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL H 921 " --> pdb=" O ASP H 884 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N VAL H 886 " --> pdb=" O VAL H 921 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS H 888 " --> pdb=" O LEU H 923 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ASN H 920 " --> pdb=" O ILE H1023 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'H' and resid 940 through 944 removed outlier: 3.741A pdb=" N GLU H 941 " --> pdb=" O LYS H 950 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LYS H 950 " --> pdb=" O GLU H 941 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG H 948 " --> pdb=" O ASP H 943 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLU H 958 " --> pdb=" O TYR H 949 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 42 through 46 removed outlier: 6.430A pdb=" N LYS I 171 " --> pdb=" O LEU I 59 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'I' and resid 156 through 159 removed outlier: 6.795A pdb=" N PHE I 156 " --> pdb=" O ALA I 167 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N TYR I 195 " --> pdb=" O THR I 237 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'I' and resid 350 through 355 removed outlier: 3.729A pdb=" N VAL I 370 " --> pdb=" O VAL I 351 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR I 355 " --> pdb=" O ARG I 372 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'I' and resid 393 through 396 removed outlier: 4.053A pdb=" N LYS I 739 " --> pdb=" O TRP I 396 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY I 705 " --> pdb=" O ARG I 758 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'I' and resid 434 through 441 removed outlier: 6.145A pdb=" N TYR I 638 " --> pdb=" O TYR I 441 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N GLU I 650 " --> pdb=" O PRO I 643 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS I 615 " --> pdb=" O SER I 576 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N PHE I 573 " --> pdb=" O SER I 511 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG I 548 " --> pdb=" O VAL I 512 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'I' and resid 864 through 869 removed outlier: 6.148A pdb=" N ARG I 864 " --> pdb=" O SER I 844 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU I 868 " --> pdb=" O CYS I 848 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASP I 850 " --> pdb=" O LEU I 868 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP I 823 " --> pdb=" O THR I 843 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP I 827 " --> pdb=" O THR I 847 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ILE I 885 " --> pdb=" O VAL I 824 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N MET I 889 " --> pdb=" O LEU I 828 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL I 921 " --> pdb=" O ASP I 884 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL I 886 " --> pdb=" O VAL I 921 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS I 888 " --> pdb=" O LEU I 923 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ASN I 920 " --> pdb=" O ILE I1023 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'I' and resid 940 through 944 removed outlier: 3.743A pdb=" N GLU I 941 " --> pdb=" O LYS I 950 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS I 950 " --> pdb=" O GLU I 941 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG I 948 " --> pdb=" O ASP I 943 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLU I 958 " --> pdb=" O TYR I 949 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'J' and resid 42 through 46 removed outlier: 6.429A pdb=" N LYS J 171 " --> pdb=" O LEU J 59 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'J' and resid 156 through 159 removed outlier: 6.796A pdb=" N PHE J 156 " --> pdb=" O ALA J 167 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N TYR J 195 " --> pdb=" O THR J 237 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'J' and resid 350 through 355 removed outlier: 3.729A pdb=" N VAL J 370 " --> pdb=" O VAL J 351 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR J 355 " --> pdb=" O ARG J 372 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'J' and resid 393 through 396 removed outlier: 4.053A pdb=" N LYS J 739 " --> pdb=" O TRP J 396 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY J 705 " --> pdb=" O ARG J 758 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'J' and resid 434 through 441 removed outlier: 6.146A pdb=" N TYR J 638 " --> pdb=" O TYR J 441 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N GLU J 650 " --> pdb=" O PRO J 643 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS J 615 " --> pdb=" O SER J 576 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N PHE J 573 " --> pdb=" O SER J 511 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG J 548 " --> pdb=" O VAL J 512 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'J' and resid 864 through 869 removed outlier: 6.147A pdb=" N ARG J 864 " --> pdb=" O SER J 844 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU J 868 " --> pdb=" O CYS J 848 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP J 823 " --> pdb=" O THR J 843 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP J 827 " --> pdb=" O THR J 847 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE J 885 " --> pdb=" O VAL J 824 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N MET J 889 " --> pdb=" O LEU J 828 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL J 921 " --> pdb=" O ASP J 884 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL J 886 " --> pdb=" O VAL J 921 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS J 888 " --> pdb=" O LEU J 923 " (cutoff:3.500A) removed outlier: 8.203A pdb=" N ASN J 920 " --> pdb=" O ILE J1023 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'J' and resid 940 through 944 removed outlier: 3.743A pdb=" N GLU J 941 " --> pdb=" O LYS J 950 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LYS J 950 " --> pdb=" O GLU J 941 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG J 948 " --> pdb=" O ASP J 943 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLU J 958 " --> pdb=" O TYR J 949 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'K' and resid 42 through 46 removed outlier: 6.430A pdb=" N LYS K 171 " --> pdb=" O LEU K 59 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'K' and resid 156 through 159 removed outlier: 6.796A pdb=" N PHE K 156 " --> pdb=" O ALA K 167 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N TYR K 195 " --> pdb=" O THR K 237 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'K' and resid 350 through 355 removed outlier: 3.729A pdb=" N VAL K 370 " --> pdb=" O VAL K 351 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR K 355 " --> pdb=" O ARG K 372 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'K' and resid 393 through 396 removed outlier: 4.054A pdb=" N LYS K 739 " --> pdb=" O TRP K 396 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY K 705 " --> pdb=" O ARG K 758 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'K' and resid 434 through 441 removed outlier: 6.146A pdb=" N TYR K 638 " --> pdb=" O TYR K 441 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N GLU K 650 " --> pdb=" O PRO K 643 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS K 615 " --> pdb=" O SER K 576 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE K 573 " --> pdb=" O SER K 511 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG K 548 " --> pdb=" O VAL K 512 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'K' and resid 864 through 869 removed outlier: 6.147A pdb=" N ARG K 864 " --> pdb=" O SER K 844 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU K 868 " --> pdb=" O CYS K 848 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASP K 850 " --> pdb=" O LEU K 868 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP K 823 " --> pdb=" O THR K 843 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP K 827 " --> pdb=" O THR K 847 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE K 885 " --> pdb=" O VAL K 824 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N MET K 889 " --> pdb=" O LEU K 828 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL K 921 " --> pdb=" O ASP K 884 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N VAL K 886 " --> pdb=" O VAL K 921 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS K 888 " --> pdb=" O LEU K 923 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ASN K 920 " --> pdb=" O ILE K1023 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'K' and resid 940 through 944 removed outlier: 3.742A pdb=" N GLU K 941 " --> pdb=" O LYS K 950 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LYS K 950 " --> pdb=" O GLU K 941 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG K 948 " --> pdb=" O ASP K 943 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLU K 958 " --> pdb=" O TYR K 949 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'L' and resid 42 through 46 removed outlier: 6.429A pdb=" N LYS L 171 " --> pdb=" O LEU L 59 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'L' and resid 156 through 159 removed outlier: 6.796A pdb=" N PHE L 156 " --> pdb=" O ALA L 167 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N TYR L 195 " --> pdb=" O THR L 237 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'L' and resid 350 through 355 removed outlier: 3.730A pdb=" N VAL L 370 " --> pdb=" O VAL L 351 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR L 355 " --> pdb=" O ARG L 372 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'L' and resid 393 through 396 removed outlier: 4.054A pdb=" N LYS L 739 " --> pdb=" O TRP L 396 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY L 705 " --> pdb=" O ARG L 758 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'L' and resid 434 through 441 removed outlier: 6.145A pdb=" N TYR L 638 " --> pdb=" O TYR L 441 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N GLU L 650 " --> pdb=" O PRO L 643 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS L 615 " --> pdb=" O SER L 576 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N PHE L 573 " --> pdb=" O SER L 511 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG L 548 " --> pdb=" O VAL L 512 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'L' and resid 864 through 869 removed outlier: 6.148A pdb=" N ARG L 864 " --> pdb=" O SER L 844 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU L 868 " --> pdb=" O CYS L 848 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP L 823 " --> pdb=" O THR L 843 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR L 847 " --> pdb=" O VAL L 825 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ASP L 827 " --> pdb=" O THR L 847 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE L 885 " --> pdb=" O VAL L 824 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N MET L 889 " --> pdb=" O LEU L 828 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL L 921 " --> pdb=" O ASP L 884 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N VAL L 886 " --> pdb=" O VAL L 921 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS L 888 " --> pdb=" O LEU L 923 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ASN L 920 " --> pdb=" O ILE L1023 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'L' and resid 940 through 944 removed outlier: 3.742A pdb=" N GLU L 941 " --> pdb=" O LYS L 950 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LYS L 950 " --> pdb=" O GLU L 941 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG L 948 " --> pdb=" O ASP L 943 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLU L 958 " --> pdb=" O TYR L 949 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'R' and resid 103 through 106 removed outlier: 6.409A pdb=" N TYR R 112 " --> pdb=" O HIS R 106 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'R' and resid 206 through 209 removed outlier: 3.527A pdb=" N LEU R 217 " --> pdb=" O PRO R 206 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'R' and resid 307 through 311 removed outlier: 5.084A pdb=" N LYS R 307 " --> pdb=" O LEU R 300 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N ASN R 296 " --> pdb=" O MET R 311 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'R' and resid 403 through 406 removed outlier: 7.660A pdb=" N ASP R 403 " --> pdb=" O LYS R 415 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ILE R 413 " --> pdb=" O THR R 405 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'R' and resid 515 through 519 Processing sheet with id= 91, first strand: chain 'R' and resid 625 through 630 No H-bonds generated for sheet with id= 91 Processing sheet with id= 92, first strand: chain 'R' and resid 728 through 731 removed outlier: 5.537A pdb=" N ASN R 728 " --> pdb=" O ILE R 739 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY R 742 " --> pdb=" O PRO R 578 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N LYS R 770 " --> pdb=" O SER R 587 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'R' and resid 1061 through 1064 removed outlier: 3.514A pdb=" N ASP R1239 " --> pdb=" O CYS R1064 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'U' and resid 2 through 6 Processing sheet with id= 95, first strand: chain 'U' and resid 35 through 38 removed outlier: 4.043A pdb=" N SER U 36 " --> pdb=" O PHE U 202 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN U 38 " --> pdb=" O VAL U 204 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'U' and resid 152 through 157 removed outlier: 5.096A pdb=" N ARG U 165 " --> pdb=" O SER U 72 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU U 167 " --> pdb=" O TYR U 74 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'U' and resid 335 through 339 removed outlier: 4.795A pdb=" N ALA U 336 " --> pdb=" O ILE U 387 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ILE U 387 " --> pdb=" O ALA U 336 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN U 384 " --> pdb=" O VAL U 305 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR U 388 " --> pdb=" O LEU U 301 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N LEU U 301 " --> pdb=" O THR U 388 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N PHE U 390 " --> pdb=" O ASN U 299 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ASN U 299 " --> pdb=" O PHE U 390 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N PHE U 302 " --> pdb=" O LEU U 318 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N LYS U 317 " --> pdb=" O ARG U 364 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU U 361 " --> pdb=" O TYR U 370 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR U 370 " --> pdb=" O LEU U 361 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N CYS U 368 " --> pdb=" O ASP U 363 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'U' and resid 524 through 529 Processing sheet with id= 99, first strand: chain 'U' and resid 644 through 647 removed outlier: 5.196A pdb=" N SER U 644 " --> pdb=" O THR U 704 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'U' and resid 665 through 669 Processing sheet with id=101, first strand: chain 'U' and resid 294 through 298 removed outlier: 3.667A pdb=" N VAL U 295 " --> pdb=" O ILE U 396 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE U 396 " --> pdb=" O VAL U 295 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N HIS U 394 " --> pdb=" O VAL U 297 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'a' and resid 231 through 235 removed outlier: 3.603A pdb=" N THR a 221 " --> pdb=" O GLN a 234 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'a' and resid 265 through 271 removed outlier: 4.895A pdb=" N SER a 265 " --> pdb=" O HIS a 307 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS a 307 " --> pdb=" O SER a 265 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N VAL a 301 " --> pdb=" O ILE a 271 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'a' and resid 378 through 382 removed outlier: 4.384A pdb=" N ALA a 389 " --> pdb=" O ASP a 381 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'a' and resid 434 through 437 removed outlier: 6.351A pdb=" N TRP a 447 " --> pdb=" O ALA a 437 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'a' and resid 603 through 608 Processing sheet with id=107, first strand: chain 'a' and resid 716 through 721 removed outlier: 5.938A pdb=" N GLU a 737 " --> pdb=" O TYR a 721 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'a' and resid 847 through 851 removed outlier: 4.818A pdb=" N ARG a1007 " --> pdb=" O GLN a1003 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'a' and resid 1074 through 1077 removed outlier: 4.005A pdb=" N ILE a1045 " --> pdb=" O ILE a1139 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N TYR a1198 " --> pdb=" O GLY a1048 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'a' and resid 1093 through 1096 No H-bonds generated for sheet with id=110 Processing sheet with id=111, first strand: chain 'a' and resid 1145 through 1151 removed outlier: 3.622A pdb=" N TYR a1151 " --> pdb=" O VAL a1182 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'a' and resid 1154 through 1158 No H-bonds generated for sheet with id=112 Processing sheet with id=113, first strand: chain 'b' and resid 231 through 235 removed outlier: 3.679A pdb=" N THR b 221 " --> pdb=" O GLN b 234 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'b' and resid 265 through 271 removed outlier: 4.773A pdb=" N SER b 265 " --> pdb=" O HIS b 307 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL b 269 " --> pdb=" O ARG b 303 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N VAL b 301 " --> pdb=" O ILE b 271 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'b' and resid 378 through 382 removed outlier: 4.118A pdb=" N ALA b 389 " --> pdb=" O ASP b 381 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'b' and resid 434 through 437 removed outlier: 6.905A pdb=" N TRP b 447 " --> pdb=" O ALA b 437 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'b' and resid 603 through 608 Processing sheet with id=118, first strand: chain 'b' and resid 716 through 721 removed outlier: 5.786A pdb=" N GLU b 737 " --> pdb=" O TYR b 721 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'b' and resid 847 through 851 removed outlier: 5.132A pdb=" N ARG b1007 " --> pdb=" O GLN b1003 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'b' and resid 1074 through 1077 removed outlier: 3.706A pdb=" N ILE b1045 " --> pdb=" O ILE b1139 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TYR b1198 " --> pdb=" O GLY b1048 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'b' and resid 1093 through 1096 No H-bonds generated for sheet with id=121 Processing sheet with id=122, first strand: chain 'b' and resid 1145 through 1151 removed outlier: 3.528A pdb=" N TYR b1151 " --> pdb=" O VAL b1182 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'b' and resid 1154 through 1158 No H-bonds generated for sheet with id=123 Processing sheet with id=124, first strand: chain 'd' and resid 231 through 235 removed outlier: 4.002A pdb=" N THR d 221 " --> pdb=" O GLN d 234 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'd' and resid 265 through 271 removed outlier: 4.666A pdb=" N SER d 265 " --> pdb=" O HIS d 307 " (cutoff:3.500A) removed outlier: 6.822A pdb=" N VAL d 301 " --> pdb=" O ILE d 271 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'd' and resid 378 through 382 removed outlier: 3.786A pdb=" N ASP d 381 " --> pdb=" O ALA d 389 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ALA d 389 " --> pdb=" O ASP d 381 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'd' and resid 434 through 437 removed outlier: 6.906A pdb=" N TRP d 447 " --> pdb=" O ALA d 437 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'd' and resid 603 through 608 Processing sheet with id=129, first strand: chain 'd' and resid 716 through 721 removed outlier: 5.914A pdb=" N GLU d 737 " --> pdb=" O TYR d 721 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'd' and resid 847 through 851 removed outlier: 3.543A pdb=" N TYR d1001 " --> pdb=" O PHE d1009 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ARG d1007 " --> pdb=" O GLN d1003 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'd' and resid 1074 through 1077 removed outlier: 3.799A pdb=" N ILE d1045 " --> pdb=" O ILE d1139 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N TYR d1198 " --> pdb=" O GLY d1048 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'd' and resid 1093 through 1096 No H-bonds generated for sheet with id=132 Processing sheet with id=133, first strand: chain 'd' and resid 1145 through 1151 removed outlier: 3.575A pdb=" N VAL d1182 " --> pdb=" O HIS d1149 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TYR d1151 " --> pdb=" O VAL d1182 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'd' and resid 1154 through 1158 No H-bonds generated for sheet with id=134 Processing sheet with id=135, first strand: chain 'e' and resid 231 through 235 removed outlier: 3.894A pdb=" N THR e 221 " --> pdb=" O GLN e 234 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA e1269 " --> pdb=" O GLU e 222 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'e' and resid 265 through 271 removed outlier: 4.819A pdb=" N SER e 265 " --> pdb=" O HIS e 307 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N VAL e 301 " --> pdb=" O ILE e 271 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'e' and resid 378 through 382 removed outlier: 3.607A pdb=" N ASP e 381 " --> pdb=" O ALA e 389 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA e 389 " --> pdb=" O ASP e 381 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'e' and resid 434 through 437 removed outlier: 6.916A pdb=" N TRP e 447 " --> pdb=" O ALA e 437 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'e' and resid 603 through 608 Processing sheet with id=140, first strand: chain 'e' and resid 716 through 721 removed outlier: 5.908A pdb=" N GLU e 737 " --> pdb=" O TYR e 721 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'e' and resid 847 through 851 removed outlier: 3.801A pdb=" N TYR e1001 " --> pdb=" O PHE e1009 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ARG e1007 " --> pdb=" O GLN e1003 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'e' and resid 1074 through 1077 removed outlier: 3.543A pdb=" N ILE e1045 " --> pdb=" O ILE e1139 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N TYR e1198 " --> pdb=" O GLY e1048 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'e' and resid 1093 through 1096 No H-bonds generated for sheet with id=143 Processing sheet with id=144, first strand: chain 'e' and resid 1145 through 1151 removed outlier: 3.549A pdb=" N TYR e1151 " --> pdb=" O VAL e1182 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'e' and resid 1154 through 1158 No H-bonds generated for sheet with id=145 Processing sheet with id=146, first strand: chain 'c' and resid 231 through 235 removed outlier: 3.826A pdb=" N THR c 221 " --> pdb=" O GLN c 234 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'c' and resid 378 through 383 removed outlier: 3.536A pdb=" N ASP c 381 " --> pdb=" O ALA c 389 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ALA c 389 " --> pdb=" O ASP c 381 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N THR c 383 " --> pdb=" O GLU c 387 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'c' and resid 434 through 437 removed outlier: 6.623A pdb=" N TRP c 447 " --> pdb=" O ALA c 437 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'c' and resid 603 through 608 Processing sheet with id=150, first strand: chain 'c' and resid 716 through 720 Processing sheet with id=151, first strand: chain 'c' and resid 846 through 851 removed outlier: 4.283A pdb=" N MET c 846 " --> pdb=" O GLN c1002 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N TYR c1001 " --> pdb=" O PHE c1009 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N ARG c1007 " --> pdb=" O GLN c1003 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'c' and resid 1074 through 1077 removed outlier: 3.650A pdb=" N ILE c1045 " --> pdb=" O ILE c1139 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N ASP c1044 " --> pdb=" O THR c1202 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N TYR c1198 " --> pdb=" O GLY c1048 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 1093 through 1096 No H-bonds generated for sheet with id=153 Processing sheet with id=154, first strand: chain 'c' and resid 1145 through 1151 removed outlier: 3.709A pdb=" N TYR c1151 " --> pdb=" O VAL c1182 " (cutoff:3.500A) 5265 hydrogen bonds defined for protein. 15732 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: 86.01 Time building geometry restraints manager: 45.60 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 27095 1.33 - 1.45: 38734 1.45 - 1.57: 82980 1.57 - 1.70: 31 1.70 - 1.82: 1315 Bond restraints: 150155 Sorted by residual: bond pdb=" CG SAM J1301 " pdb=" SD SAM J1301 " ideal model delta sigma weight residual 1.820 1.662 0.158 2.00e-02 2.50e+03 6.22e+01 bond pdb=" CG SAM J1302 " pdb=" SD SAM J1302 " ideal model delta sigma weight residual 1.820 1.663 0.157 2.00e-02 2.50e+03 6.14e+01 bond pdb=" CG SAM L1301 " pdb=" SD SAM L1301 " ideal model delta sigma weight residual 1.820 1.665 0.155 2.00e-02 2.50e+03 6.02e+01 bond pdb=" CG SAM K1301 " pdb=" SD SAM K1301 " ideal model delta sigma weight residual 1.820 1.665 0.155 2.00e-02 2.50e+03 6.01e+01 bond pdb=" SD SAM L1301 " pdb=" C5' SAM L1301 " ideal model delta sigma weight residual 1.811 1.658 0.153 2.00e-02 2.50e+03 5.86e+01 ... (remaining 150150 not shown) Histogram of bond angle deviations from ideal: 94.26 - 102.95: 1109 102.95 - 111.64: 67973 111.64 - 120.32: 75402 120.32 - 129.01: 59312 129.01 - 137.70: 1339 Bond angle restraints: 205135 Sorted by residual: angle pdb=" N LYS 5 9 " pdb=" CA LYS 5 9 " pdb=" C LYS 5 9 " ideal model delta sigma weight residual 111.28 123.09 -11.81 1.09e+00 8.42e-01 1.17e+02 angle pdb=" N ILE U 210 " pdb=" CA ILE U 210 " pdb=" C ILE U 210 " ideal model delta sigma weight residual 112.17 103.21 8.96 9.50e-01 1.11e+00 8.89e+01 angle pdb=" C ILE 5 4 " pdb=" N PRO 5 5 " pdb=" CA PRO 5 5 " ideal model delta sigma weight residual 120.52 128.94 -8.42 9.90e-01 1.02e+00 7.23e+01 angle pdb=" C ASP R1011 " pdb=" N VAL R1012 " pdb=" CA VAL R1012 " ideal model delta sigma weight residual 120.24 125.12 -4.88 6.30e-01 2.52e+00 6.01e+01 angle pdb=" N ILE 5 4 " pdb=" CA ILE 5 4 " pdb=" C ILE 5 4 " ideal model delta sigma weight residual 109.02 115.95 -6.93 9.30e-01 1.16e+00 5.55e+01 ... (remaining 205130 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.95: 85826 15.95 - 31.89: 3503 31.89 - 47.84: 814 47.84 - 63.79: 80 63.79 - 79.74: 123 Dihedral angle restraints: 90346 sinusoidal: 35796 harmonic: 54550 Sorted by residual: dihedral pdb=" CA VAL C 276 " pdb=" C VAL C 276 " pdb=" N PRO C 277 " pdb=" CA PRO C 277 " ideal model delta harmonic sigma weight residual -180.00 -115.96 -64.04 0 5.00e+00 4.00e-02 1.64e+02 dihedral pdb=" CA PRO U 378 " pdb=" C PRO U 378 " pdb=" N PRO U 379 " pdb=" CA PRO U 379 " ideal model delta harmonic sigma weight residual 180.00 126.79 53.21 0 5.00e+00 4.00e-02 1.13e+02 dihedral pdb=" CA SER U 483 " pdb=" C SER U 483 " pdb=" N ASP U 484 " pdb=" CA ASP U 484 " ideal model delta harmonic sigma weight residual 180.00 138.45 41.55 0 5.00e+00 4.00e-02 6.91e+01 ... (remaining 90343 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.434: 23226 0.434 - 0.868: 2 0.868 - 1.303: 0 1.303 - 1.737: 0 1.737 - 2.171: 10 Chirality restraints: 23238 Sorted by residual: chirality pdb=" SD SAM L1302 " pdb=" CG SAM L1302 " pdb=" CE SAM L1302 " pdb=" C5' SAM L1302 " both_signs ideal model delta sigma weight residual False 5.50 3.33 2.17 2.00e-01 2.50e+01 1.18e+02 chirality pdb=" SD SAM I1302 " pdb=" CG SAM I1302 " pdb=" CE SAM I1302 " pdb=" C5' SAM I1302 " both_signs ideal model delta sigma weight residual False 5.50 3.44 2.07 2.00e-01 2.50e+01 1.07e+02 chirality pdb=" SD SAM K1302 " pdb=" CG SAM K1302 " pdb=" CE SAM K1302 " pdb=" C5' SAM K1302 " both_signs ideal model delta sigma weight residual False 5.50 3.45 2.05 2.00e-01 2.50e+01 1.05e+02 ... (remaining 23235 not shown) Planarity restraints: 26511 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO U 378 " 0.065 5.00e-02 4.00e+02 9.82e-02 1.54e+01 pdb=" N PRO U 379 " -0.170 5.00e-02 4.00e+02 pdb=" CA PRO U 379 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO U 379 " 0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL C 276 " 0.061 5.00e-02 4.00e+02 9.30e-02 1.38e+01 pdb=" N PRO C 277 " -0.161 5.00e-02 4.00e+02 pdb=" CA PRO C 277 " 0.049 5.00e-02 4.00e+02 pdb=" CD PRO C 277 " 0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU R1119 " 0.017 2.00e-02 2.50e+03 3.56e-02 1.26e+01 pdb=" C LEU R1119 " -0.061 2.00e-02 2.50e+03 pdb=" O LEU R1119 " 0.023 2.00e-02 2.50e+03 pdb=" N ASP R1120 " 0.021 2.00e-02 2.50e+03 ... (remaining 26508 not shown) Histogram of nonbonded interaction distances: 1.29 - 2.01: 22 2.01 - 2.73: 10574 2.73 - 3.46: 206636 3.46 - 4.18: 340715 4.18 - 4.90: 601219 Nonbonded interactions: 1159166 Sorted by model distance: nonbonded pdb=" OD2 ASP J 577 " pdb=" O SAM J1302 " model vdw 1.289 3.040 nonbonded pdb=" O MET J 889 " pdb=" O SAM J1301 " model vdw 1.348 3.040 nonbonded pdb=" OD1 ASP H 850 " pdb=" O2' SAM H1302 " model vdw 1.396 2.440 nonbonded pdb=" OD1 ASP I 850 " pdb=" O2' SAM I1301 " model vdw 1.489 2.440 nonbonded pdb=" OD2 ASP H 850 " pdb=" O3' SAM H1302 " model vdw 1.492 2.440 ... (remaining 1159161 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 '1' and (resid 2 through 12 or resid 40 through 90 or resid 100 through 1 \ 66)) selection = (chain '2' and (resid 2 through 90 or resid 100 through 166)) selection = (chain '3' and (resid 2 through 90 or resid 100 through 166)) selection = (chain '4' and (resid 2 through 12 or resid 40 through 166)) selection = (chain '5' and (resid 2 through 12 or resid 40 through 90 or resid 100 through 1 \ 66)) } ncs_group { reference = (chain 'A' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'B' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'C' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'D' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'E' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'a' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'b' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'c' and resid 247 through 1274) selection = (chain 'd' and (resid 247 through 562 or resid 569 through 1274)) selection = (chain 'e' and (resid 247 through 562 or resid 569 through 1274)) } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.510 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: 0.160 Extract box with map and model: 12.680 Check model and map are aligned: 1.620 Set scattering table: 0.990 Process input model: 400.540 Find NCS groups from input model: 12.090 Set up NCS constraints: 0.840 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: 0.040 Load rotamer database and sin/cos tables:2.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 433.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.158 150155 Z= 0.417 Angle : 1.009 19.296 205135 Z= 0.540 Chirality : 0.072 2.171 23238 Planarity : 0.008 0.098 26511 Dihedral : 10.228 79.735 55048 Min Nonbonded Distance : 1.289 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.89 % Favored : 93.02 % Rotamer: Outliers : 0.18 % Allowed : 2.45 % Favored : 97.37 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.46 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.55 (0.05), residues: 18475 helix: -1.91 (0.05), residues: 6410 sheet: -2.24 (0.10), residues: 2152 loop : -2.75 (0.05), residues: 9913 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP R 868 HIS 0.018 0.002 HIS E 710 PHE 0.047 0.003 PHE A 727 TYR 0.043 0.003 TYR H 200 ARG 0.020 0.001 ARG 2 153 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4569 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 4540 time to evaluate : 12.096 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 53 TYR cc_start: 0.8781 (t80) cc_final: 0.8484 (t80) REVERT: 1 77 ASP cc_start: 0.8465 (t0) cc_final: 0.8156 (t0) REVERT: 1 78 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7847 (mm-30) REVERT: 1 129 ASN cc_start: 0.8913 (t0) cc_final: 0.8609 (t0) REVERT: 1 150 MET cc_start: 0.9035 (tpt) cc_final: 0.8682 (tpp) REVERT: 2 103 ASP cc_start: 0.8664 (t70) cc_final: 0.8426 (t0) REVERT: 2 119 GLN cc_start: 0.8306 (mt0) cc_final: 0.7935 (mt0) REVERT: 2 125 THR cc_start: 0.9101 (p) cc_final: 0.8861 (p) REVERT: 4 71 LEU cc_start: 0.9085 (mt) cc_final: 0.8823 (mt) REVERT: 4 78 GLU cc_start: 0.8305 (tm-30) cc_final: 0.8041 (tm-30) REVERT: 4 139 VAL cc_start: 0.8786 (p) cc_final: 0.8400 (p) REVERT: 5 134 SER cc_start: 0.8658 (t) cc_final: 0.8240 (t) REVERT: 5 136 SER cc_start: 0.9107 (t) cc_final: 0.8802 (m) REVERT: 5 156 GLU cc_start: 0.8462 (tp30) cc_final: 0.8206 (tp30) REVERT: 5 165 HIS cc_start: 0.8734 (m90) cc_final: 0.8435 (m-70) REVERT: A 209 MET cc_start: 0.7027 (mmt) cc_final: 0.6690 (mmm) REVERT: A 357 ASN cc_start: 0.8028 (t0) cc_final: 0.7649 (t0) REVERT: A 439 MET cc_start: 0.9258 (mmt) cc_final: 0.8864 (mmt) REVERT: A 441 ASN cc_start: 0.7811 (t0) cc_final: 0.7534 (t0) REVERT: A 466 MET cc_start: 0.9131 (tpt) cc_final: 0.8818 (tpt) REVERT: A 502 ASN cc_start: 0.7814 (t0) cc_final: 0.7610 (t0) REVERT: A 538 ASP cc_start: 0.8107 (t0) cc_final: 0.7841 (t0) REVERT: A 609 ASP cc_start: 0.8341 (t70) cc_final: 0.7537 (t70) REVERT: A 628 ASP cc_start: 0.8148 (m-30) cc_final: 0.7900 (m-30) REVERT: A 686 ARG cc_start: 0.8556 (tpt170) cc_final: 0.8341 (tpp80) REVERT: A 746 GLN cc_start: 0.8446 (pt0) cc_final: 0.8224 (pm20) REVERT: A 770 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7731 (tm-30) REVERT: A 778 ASN cc_start: 0.7557 (t0) cc_final: 0.7127 (t0) REVERT: A 878 ASP cc_start: 0.7785 (t0) cc_final: 0.7457 (t0) REVERT: A 911 ASP cc_start: 0.8197 (t0) cc_final: 0.7976 (m-30) REVERT: A 1216 SER cc_start: 0.8907 (t) cc_final: 0.8688 (t) REVERT: B 323 ILE cc_start: 0.9282 (mp) cc_final: 0.9021 (mm) REVERT: B 343 THR cc_start: 0.9289 (m) cc_final: 0.8918 (p) REVERT: B 440 MET cc_start: 0.8677 (mmt) cc_final: 0.8469 (mmt) REVERT: B 560 MET cc_start: 0.8512 (mmp) cc_final: 0.8261 (mmp) REVERT: B 651 THR cc_start: 0.8631 (m) cc_final: 0.8415 (m) REVERT: B 719 ILE cc_start: 0.8954 (tt) cc_final: 0.8633 (pt) REVERT: B 751 THR cc_start: 0.9583 (p) cc_final: 0.9140 (t) REVERT: B 778 ASN cc_start: 0.7802 (t0) cc_final: 0.7487 (t0) REVERT: B 797 LEU cc_start: 0.9112 (mm) cc_final: 0.8828 (tp) REVERT: B 809 MET cc_start: 0.8622 (ttm) cc_final: 0.8420 (ttp) REVERT: B 839 ASP cc_start: 0.8428 (t0) cc_final: 0.8059 (t0) REVERT: B 1101 MET cc_start: 0.4815 (pmm) cc_final: 0.3942 (pmm) REVERT: B 1127 ASP cc_start: 0.9235 (m-30) cc_final: 0.8905 (m-30) REVERT: B 1171 THR cc_start: 0.8590 (m) cc_final: 0.8368 (m) REVERT: C 319 ASP cc_start: 0.8178 (t0) cc_final: 0.7628 (t0) REVERT: C 444 MET cc_start: 0.8197 (mmm) cc_final: 0.7878 (mmt) REVERT: C 628 ASP cc_start: 0.8595 (t0) cc_final: 0.8373 (t0) REVERT: C 691 ILE cc_start: 0.9414 (tt) cc_final: 0.9143 (tp) REVERT: C 814 LEU cc_start: 0.9410 (mp) cc_final: 0.9161 (mt) REVERT: C 825 MET cc_start: 0.7899 (mmm) cc_final: 0.7627 (mmm) REVERT: C 839 ASP cc_start: 0.8187 (t0) cc_final: 0.7814 (t0) REVERT: C 926 GLU cc_start: 0.8447 (tp30) cc_final: 0.8238 (tp30) REVERT: C 1070 ASP cc_start: 0.8226 (t70) cc_final: 0.7859 (t0) REVERT: C 1100 MET cc_start: 0.8992 (mmm) cc_final: 0.8719 (mmm) REVERT: D 439 MET cc_start: 0.8521 (mmm) cc_final: 0.8231 (mmm) REVERT: D 502 ASN cc_start: 0.8055 (m110) cc_final: 0.7733 (m110) REVERT: D 676 SER cc_start: 0.9141 (p) cc_final: 0.8909 (p) REVERT: D 707 GLU cc_start: 0.8631 (tt0) cc_final: 0.8316 (tt0) REVERT: D 711 ARG cc_start: 0.7636 (ttm-80) cc_final: 0.7264 (mmm-85) REVERT: D 846 MET cc_start: 0.9169 (ppp) cc_final: 0.8481 (ppp) REVERT: D 878 ASP cc_start: 0.8170 (t0) cc_final: 0.7807 (t0) REVERT: D 1022 ASP cc_start: 0.7734 (t0) cc_final: 0.7517 (t0) REVERT: E 263 CYS cc_start: 0.8511 (t) cc_final: 0.8184 (t) REVERT: E 267 LYS cc_start: 0.9117 (ptmm) cc_final: 0.8884 (ptpt) REVERT: E 302 SER cc_start: 0.9251 (m) cc_final: 0.8853 (p) REVERT: E 324 MET cc_start: 0.8273 (mtm) cc_final: 0.8001 (mtp) REVERT: E 347 ARG cc_start: 0.8720 (mtm-85) cc_final: 0.8477 (ptp-170) REVERT: E 352 LEU cc_start: 0.9266 (mt) cc_final: 0.9023 (mp) REVERT: E 361 MET cc_start: 0.8537 (ttp) cc_final: 0.8324 (ttm) REVERT: E 560 MET cc_start: 0.8017 (mpp) cc_final: 0.7721 (mpp) REVERT: E 577 ILE cc_start: 0.7045 (mm) cc_final: 0.6824 (mm) REVERT: E 749 ASN cc_start: 0.8939 (m-40) cc_final: 0.8632 (m-40) REVERT: E 770 GLU cc_start: 0.8315 (tm-30) cc_final: 0.8007 (tm-30) REVERT: E 846 MET cc_start: 0.9127 (ppp) cc_final: 0.8873 (ppp) REVERT: E 979 LEU cc_start: 0.9032 (pp) cc_final: 0.8779 (pp) REVERT: E 1014 GLU cc_start: 0.8413 (pt0) cc_final: 0.8122 (mm-30) REVERT: E 1252 ASP cc_start: 0.8397 (m-30) cc_final: 0.8070 (m-30) REVERT: H 197 LYS cc_start: 0.8402 (mtpp) cc_final: 0.8151 (mtmm) REVERT: H 209 ARG cc_start: 0.8076 (ttm-80) cc_final: 0.7780 (ttt180) REVERT: H 510 GLN cc_start: 0.7938 (tp40) cc_final: 0.6868 (mm-40) REVERT: H 612 PHE cc_start: 0.9272 (p90) cc_final: 0.8688 (p90) REVERT: H 699 ASP cc_start: 0.7650 (p0) cc_final: 0.6942 (p0) REVERT: H 707 GLU cc_start: 0.8077 (pm20) cc_final: 0.7614 (pm20) REVERT: H 797 ASN cc_start: 0.8224 (t0) cc_final: 0.7920 (t0) REVERT: H 949 TYR cc_start: 0.6086 (m-10) cc_final: 0.5875 (m-80) REVERT: H 1011 LEU cc_start: 0.8930 (mp) cc_final: 0.8646 (mt) REVERT: I 33 ASP cc_start: 0.8585 (m-30) cc_final: 0.8357 (m-30) REVERT: I 83 GLU cc_start: 0.8298 (pt0) cc_final: 0.7951 (pp20) REVERT: I 93 LEU cc_start: 0.9254 (tp) cc_final: 0.8988 (tp) REVERT: I 135 LEU cc_start: 0.9226 (mt) cc_final: 0.8978 (mp) REVERT: I 165 GLU cc_start: 0.7317 (pt0) cc_final: 0.6992 (pt0) REVERT: I 175 MET cc_start: 0.8840 (mmp) cc_final: 0.8298 (mmm) REVERT: I 320 LYS cc_start: 0.8743 (tptt) cc_final: 0.8518 (tppp) REVERT: I 321 GLN cc_start: 0.7948 (tp-100) cc_final: 0.7631 (tp-100) REVERT: I 322 LEU cc_start: 0.8729 (mt) cc_final: 0.8106 (mt) REVERT: I 332 SER cc_start: 0.9040 (t) cc_final: 0.8707 (p) REVERT: I 459 THR cc_start: 0.9255 (p) cc_final: 0.8729 (t) REVERT: I 500 ASN cc_start: 0.7940 (m-40) cc_final: 0.7673 (t0) REVERT: I 503 LYS cc_start: 0.8963 (mttt) cc_final: 0.8748 (mppt) REVERT: I 626 TYR cc_start: 0.8482 (t80) cc_final: 0.8276 (t80) REVERT: I 708 ILE cc_start: 0.8936 (pt) cc_final: 0.8392 (pt) REVERT: I 941 GLU cc_start: 0.8568 (pt0) cc_final: 0.8142 (tp30) REVERT: I 954 PHE cc_start: 0.8067 (m-10) cc_final: 0.7786 (m-10) REVERT: J 83 GLU cc_start: 0.8458 (pt0) cc_final: 0.8245 (pp20) REVERT: J 85 PHE cc_start: 0.8517 (t80) cc_final: 0.8216 (t80) REVERT: J 86 MET cc_start: 0.8798 (mmm) cc_final: 0.8420 (mmm) REVERT: J 94 LYS cc_start: 0.8704 (tttt) cc_final: 0.8231 (tppt) REVERT: J 187 LEU cc_start: 0.9028 (mt) cc_final: 0.8710 (mt) REVERT: J 480 ASP cc_start: 0.7279 (t0) cc_final: 0.6654 (t0) REVERT: J 602 CYS cc_start: 0.8387 (t) cc_final: 0.8043 (t) REVERT: J 646 THR cc_start: 0.8500 (m) cc_final: 0.8049 (p) REVERT: J 660 GLN cc_start: 0.8236 (mp10) cc_final: 0.7978 (mp10) REVERT: J 776 ASP cc_start: 0.8516 (t0) cc_final: 0.7963 (t0) REVERT: K 72 LEU cc_start: 0.9038 (mm) cc_final: 0.8695 (tt) REVERT: K 123 PHE cc_start: 0.9085 (t80) cc_final: 0.8864 (t80) REVERT: K 248 ILE cc_start: 0.9066 (mm) cc_final: 0.8822 (mt) REVERT: K 389 ASP cc_start: 0.8359 (p0) cc_final: 0.8141 (m-30) REVERT: K 486 ASP cc_start: 0.8551 (m-30) cc_final: 0.8291 (m-30) REVERT: K 553 ASP cc_start: 0.7972 (t0) cc_final: 0.7610 (t0) REVERT: K 572 GLN cc_start: 0.8692 (tt0) cc_final: 0.8294 (tt0) REVERT: K 754 ILE cc_start: 0.9217 (mt) cc_final: 0.8937 (mm) REVERT: K 810 MET cc_start: 0.8775 (mtp) cc_final: 0.8454 (mtp) REVERT: K 963 MET cc_start: 0.7973 (ptm) cc_final: 0.7647 (ptm) REVERT: L 108 HIS cc_start: 0.7230 (m-70) cc_final: 0.6888 (m-70) REVERT: L 240 GLN cc_start: 0.8785 (mm-40) cc_final: 0.8400 (mm110) REVERT: L 262 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8334 (tp30) REVERT: L 559 ILE cc_start: 0.9048 (pt) cc_final: 0.8784 (mt) REVERT: L 707 GLU cc_start: 0.8333 (pm20) cc_final: 0.7353 (pm20) REVERT: L 755 THR cc_start: 0.8994 (m) cc_final: 0.8768 (t) REVERT: L 781 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7657 (tt0) REVERT: L 969 ILE cc_start: 0.9240 (OUTLIER) cc_final: 0.9014 (tp) REVERT: L 988 LEU cc_start: 0.8963 (mp) cc_final: 0.8743 (mp) REVERT: R 5 ILE cc_start: 0.8800 (mp) cc_final: 0.8548 (mt) REVERT: R 32 LYS cc_start: 0.8686 (mmtm) cc_final: 0.8373 (mmtt) REVERT: R 52 SER cc_start: 0.9174 (m) cc_final: 0.8675 (t) REVERT: R 56 MET cc_start: 0.6879 (mtt) cc_final: 0.6516 (mtt) REVERT: R 121 ASN cc_start: 0.8119 (m-40) cc_final: 0.7617 (m-40) REVERT: R 216 TRP cc_start: 0.8602 (m100) cc_final: 0.8277 (m100) REVERT: R 218 MET cc_start: 0.8779 (mpp) cc_final: 0.8449 (mpp) REVERT: R 304 SER cc_start: 0.8854 (m) cc_final: 0.8610 (p) REVERT: R 336 GLU cc_start: 0.8746 (tp30) cc_final: 0.8475 (tp30) REVERT: R 479 ASP cc_start: 0.8288 (p0) cc_final: 0.7412 (t0) REVERT: R 551 TYR cc_start: 0.7619 (m-10) cc_final: 0.7293 (m-10) REVERT: R 783 LYS cc_start: 0.8583 (mmpt) cc_final: 0.8188 (mmpt) REVERT: R 821 ILE cc_start: 0.9166 (mm) cc_final: 0.8904 (mt) REVERT: R 877 LEU cc_start: 0.7249 (mt) cc_final: 0.6946 (mt) REVERT: R 888 PHE cc_start: 0.8496 (m-10) cc_final: 0.8179 (m-10) REVERT: R 892 MET cc_start: 0.8425 (ptt) cc_final: 0.8198 (ptt) REVERT: R 1099 LEU cc_start: 0.8359 (mp) cc_final: 0.8039 (pp) REVERT: R 1231 MET cc_start: 0.9115 (mmm) cc_final: 0.8812 (mmt) REVERT: R 1243 GLU cc_start: 0.6682 (mm-30) cc_final: 0.6426 (mm-30) REVERT: R 1259 TRP cc_start: 0.7185 (t60) cc_final: 0.6697 (t60) REVERT: U 55 GLU cc_start: 0.7901 (tt0) cc_final: 0.7679 (tt0) REVERT: U 61 ASP cc_start: 0.7861 (m-30) cc_final: 0.7493 (m-30) REVERT: U 111 ASP cc_start: 0.7394 (p0) cc_final: 0.7163 (p0) REVERT: U 346 MET cc_start: 0.8479 (tpt) cc_final: 0.7623 (tpt) REVERT: U 352 LEU cc_start: 0.8998 (tp) cc_final: 0.8499 (tp) REVERT: U 397 ASP cc_start: 0.9253 (t0) cc_final: 0.9028 (t0) REVERT: U 461 MET cc_start: 0.8766 (mtp) cc_final: 0.8563 (mtm) REVERT: U 475 ASP cc_start: 0.8281 (t70) cc_final: 0.7782 (t0) REVERT: U 478 LYS cc_start: 0.8576 (tmtt) cc_final: 0.8272 (tmtt) REVERT: U 491 ARG cc_start: 0.7774 (mpt90) cc_final: 0.7254 (mmt90) REVERT: U 558 ILE cc_start: 0.8969 (mm) cc_final: 0.8571 (pt) REVERT: U 584 GLN cc_start: 0.7931 (tp40) cc_final: 0.7725 (tp40) REVERT: U 617 GLU cc_start: 0.8253 (tp30) cc_final: 0.7667 (tp30) REVERT: U 658 LYS cc_start: 0.9028 (mtpp) cc_final: 0.8506 (ttpt) REVERT: U 666 GLN cc_start: 0.7899 (mm110) cc_final: 0.7552 (mm-40) REVERT: U 670 THR cc_start: 0.8145 (t) cc_final: 0.7932 (t) REVERT: U 695 LYS cc_start: 0.8834 (pptt) cc_final: 0.7966 (ptmm) REVERT: a 229 ASN cc_start: 0.9007 (t0) cc_final: 0.8399 (t0) REVERT: a 275 GLN cc_start: 0.8082 (pm20) cc_final: 0.7833 (pm20) REVERT: a 657 VAL cc_start: 0.8196 (p) cc_final: 0.7642 (m) REVERT: a 687 CYS cc_start: 0.8279 (p) cc_final: 0.8020 (p) REVERT: a 786 THR cc_start: 0.8443 (p) cc_final: 0.7852 (p) REVERT: a 787 GLN cc_start: 0.8677 (mm-40) cc_final: 0.8279 (mt0) REVERT: a 981 ASP cc_start: 0.7878 (m-30) cc_final: 0.7671 (m-30) REVERT: a 1015 MET cc_start: 0.8467 (tpp) cc_final: 0.8241 (tpp) REVERT: a 1045 ILE cc_start: 0.9425 (pt) cc_final: 0.9212 (pt) REVERT: a 1085 PHE cc_start: 0.7816 (m-10) cc_final: 0.7559 (m-80) REVERT: a 1100 MET cc_start: 0.7446 (mmm) cc_final: 0.7062 (mmm) REVERT: a 1181 MET cc_start: 0.7938 (ttm) cc_final: 0.7539 (ttt) REVERT: a 1206 ASP cc_start: 0.8051 (t0) cc_final: 0.7539 (t0) REVERT: a 1268 THR cc_start: 0.8502 (p) cc_final: 0.8235 (p) REVERT: b 195 ASP cc_start: 0.7736 (t0) cc_final: 0.7413 (t0) REVERT: b 206 HIS cc_start: 0.7441 (m-70) cc_final: 0.5204 (p90) REVERT: b 615 LYS cc_start: 0.8645 (tmtp) cc_final: 0.8178 (tptm) REVERT: b 616 ASP cc_start: 0.7937 (m-30) cc_final: 0.7721 (m-30) REVERT: b 1068 ASP cc_start: 0.7032 (p0) cc_final: 0.6309 (p0) REVERT: b 1114 LEU cc_start: 0.8271 (mp) cc_final: 0.8050 (mp) REVERT: b 1244 GLN cc_start: 0.8429 (tm-30) cc_final: 0.7892 (tm-30) REVERT: c 364 GLU cc_start: 0.8943 (tp30) cc_final: 0.8509 (mm-30) REVERT: c 435 ASP cc_start: 0.8589 (t0) cc_final: 0.8255 (t0) REVERT: c 472 MET cc_start: 0.8950 (ttp) cc_final: 0.8693 (ttm) REVERT: c 846 MET cc_start: 0.7835 (ttp) cc_final: 0.7602 (ttm) REVERT: c 1029 GLU cc_start: 0.8355 (tm-30) cc_final: 0.8110 (tm-30) REVERT: c 1140 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6902 (mt-10) REVERT: c 1141 MET cc_start: 0.8190 (mpp) cc_final: 0.7266 (mpp) REVERT: d 353 MET cc_start: 0.8513 (mpp) cc_final: 0.8236 (mpp) REVERT: d 359 LEU cc_start: 0.9339 (mt) cc_final: 0.9014 (mt) REVERT: d 376 THR cc_start: 0.9054 (p) cc_final: 0.8813 (p) REVERT: d 435 ASP cc_start: 0.8456 (t0) cc_final: 0.8002 (t70) REVERT: d 449 ASP cc_start: 0.8609 (t0) cc_final: 0.8103 (t70) REVERT: d 480 GLU cc_start: 0.8285 (pp20) cc_final: 0.8059 (pp20) REVERT: d 568 THR cc_start: 0.8740 (p) cc_final: 0.8435 (t) REVERT: d 632 LEU cc_start: 0.9208 (tp) cc_final: 0.8781 (tp) REVERT: d 905 ILE cc_start: 0.9096 (mt) cc_final: 0.8841 (mt) REVERT: d 929 GLN cc_start: 0.8710 (tp40) cc_final: 0.8304 (tp-100) REVERT: d 994 MET cc_start: 0.7540 (ppp) cc_final: 0.6858 (ppp) REVERT: d 1019 VAL cc_start: 0.8674 (t) cc_final: 0.8326 (p) REVERT: d 1117 MET cc_start: 0.8042 (mtm) cc_final: 0.7773 (mtp) REVERT: d 1272 MET cc_start: 0.8277 (mtp) cc_final: 0.8069 (mtp) REVERT: e 194 LEU cc_start: 0.9169 (tt) cc_final: 0.8931 (tt) REVERT: e 275 GLN cc_start: 0.8675 (pm20) cc_final: 0.8404 (pm20) REVERT: e 436 ARG cc_start: 0.8409 (pmt100) cc_final: 0.7693 (ppt170) REVERT: e 485 GLU cc_start: 0.8013 (tt0) cc_final: 0.7764 (tt0) REVERT: e 595 LEU cc_start: 0.9368 (mp) cc_final: 0.9158 (mt) REVERT: e 741 LEU cc_start: 0.9293 (mp) cc_final: 0.9018 (mp) REVERT: e 878 ASP cc_start: 0.8045 (t0) cc_final: 0.7744 (t0) REVERT: e 967 GLU cc_start: 0.8223 (tm-30) cc_final: 0.7989 (tm-30) REVERT: e 978 ASP cc_start: 0.8028 (t0) cc_final: 0.7728 (t0) REVERT: e 981 ASP cc_start: 0.7959 (m-30) cc_final: 0.7698 (m-30) REVERT: e 1029 GLU cc_start: 0.7997 (tt0) cc_final: 0.7639 (tt0) REVERT: e 1045 ILE cc_start: 0.9456 (pt) cc_final: 0.9186 (pt) REVERT: e 1173 THR cc_start: 0.9259 (t) cc_final: 0.9028 (t) outliers start: 29 outliers final: 8 residues processed: 4558 average time/residue: 1.3059 time to fit residues: 10267.7704 Evaluate side-chains 2524 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2515 time to evaluate : 11.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5 residue 6 ARG Chi-restraints excluded: chain 5 residue 9 LYS Chi-restraints excluded: chain 5 residue 13 SER Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain E residue 794 ARG Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 969 ILE Chi-restraints excluded: chain c residue 1182 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1558 optimal weight: 9.9990 chunk 1399 optimal weight: 9.9990 chunk 776 optimal weight: 20.0000 chunk 477 optimal weight: 8.9990 chunk 943 optimal weight: 9.9990 chunk 747 optimal weight: 8.9990 chunk 1446 optimal weight: 5.9990 chunk 559 optimal weight: 6.9990 chunk 879 optimal weight: 1.9990 chunk 1076 optimal weight: 7.9990 chunk 1676 optimal weight: 0.8980 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 146 ASN ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 146 ASN 4 109 GLN 4 131 ASN 4 146 ASN 5 119 GLN A 219 HIS A 278 GLN ** A 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 ASN A 380 GLN A 382 HIS A 527 ASN A 682 HIS A 731 ASN A1000 GLN ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1123 ASN B 278 GLN B 337 GLN B 357 ASN B 441 ASN B 550 GLN ** B 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 654 ASN B 692 GLN B1003 GLN B1036 ASN B1116 GLN B1118 ASN C 182 GLN C 278 GLN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 375 HIS C 382 HIS ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 550 GLN C 692 GLN ** C 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 749 ASN C1123 ASN C1244 GLN D 278 GLN D 369 ASN D 421 ASN D 544 GLN ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1036 ASN E 278 GLN E 333 HIS E 340 ASN ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 HIS E 415 ASN ** E 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 527 ASN ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 746 GLN E 774 ASN E1000 GLN E1107 ASN ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 HIS ** H 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 284 HIS H 310 ASN H 677 HIS ** I 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 284 HIS I 310 ASN I 313 GLN ** I 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 419 GLN I 634 ASN J 28 HIS J 81 GLN J 108 HIS J 310 ASN J 352 GLN J 373 ASN J 416 GLN J 572 GLN J 634 ASN J 812 ASN ** K 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 310 ASN K 313 GLN K 510 GLN K 634 ASN K 747 HIS L 310 ASN ** L 647 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 812 ASN R 22 GLN R 121 ASN R 241 GLN R 280 ASN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 554 ASN R 646 ASN ** R 754 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 950 GLN R 980 GLN ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1100 GLN R1144 GLN R1195 HIS R1206 HIS U 48 GLN U 149 ASN U 203 ASN U 228 ASN U 458 HIS a 234 GLN a 241 ASN a 313 ASN a 550 GLN a 731 ASN a 813 GLN a1036 ASN a1118 ASN a1255 ASN b 249 HIS b 415 ASN ** b 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 731 ASN b1036 ASN b1075 HIS b1116 GLN b1125 GLN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 184 HIS c 537 GLN c 731 ASN c1025 GLN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1155 GLN d 228 GLN d 518 GLN d 537 GLN d 859 GLN ** d1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1107 ASN d1116 GLN d1155 GLN ** d1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 229 ASN e 369 ASN e 488 GLN e 518 GLN e 692 GLN ** e 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e1036 ASN e1125 GLN e1213 ASN e1255 ASN Total number of N/Q/H flips: 131 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8495 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 150155 Z= 0.337 Angle : 0.702 14.833 205135 Z= 0.356 Chirality : 0.046 0.300 23238 Planarity : 0.006 0.096 26511 Dihedral : 6.692 73.545 20650 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.59 % Favored : 94.35 % Rotamer: Outliers : 3.30 % Allowed : 9.94 % Favored : 86.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.31 % Twisted General : 0.07 % 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: -2.01 (0.06), residues: 18475 helix: -0.04 (0.06), residues: 6533 sheet: -1.76 (0.10), residues: 2199 loop : -2.20 (0.06), residues: 9743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP e1056 HIS 0.010 0.001 HIS C 682 PHE 0.033 0.002 PHE A 727 TYR 0.038 0.002 TYR L 552 ARG 0.013 0.001 ARG E 794 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3071 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 2537 time to evaluate : 12.231 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 53 TYR cc_start: 0.8861 (t80) cc_final: 0.8396 (t80) REVERT: 1 77 ASP cc_start: 0.8373 (t0) cc_final: 0.7991 (t0) REVERT: 1 78 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7847 (mm-30) REVERT: 1 109 GLN cc_start: 0.8532 (tp40) cc_final: 0.7472 (tp-100) REVERT: 1 156 GLU cc_start: 0.7830 (tp30) cc_final: 0.7621 (tm-30) REVERT: 2 73 MET cc_start: 0.8327 (tpp) cc_final: 0.7693 (mmm) REVERT: 2 78 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8067 (tt0) REVERT: 2 103 ASP cc_start: 0.8697 (t70) cc_final: 0.8496 (t0) REVERT: 2 125 THR cc_start: 0.9163 (p) cc_final: 0.8906 (p) REVERT: 3 77 ASP cc_start: 0.8300 (p0) cc_final: 0.7658 (p0) REVERT: 3 97 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7934 (tm-30) REVERT: 4 78 GLU cc_start: 0.8144 (tm-30) cc_final: 0.7797 (tm-30) REVERT: 4 138 ASN cc_start: 0.7863 (t0) cc_final: 0.7608 (t0) REVERT: 5 136 SER cc_start: 0.9259 (t) cc_final: 0.8987 (m) REVERT: A 162 VAL cc_start: 0.8391 (OUTLIER) cc_final: 0.8188 (p) REVERT: A 209 MET cc_start: 0.6876 (mmt) cc_final: 0.6504 (mmm) REVERT: A 357 ASN cc_start: 0.8286 (t160) cc_final: 0.7836 (t0) REVERT: A 372 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8533 (mt) REVERT: A 413 THR cc_start: 0.9085 (p) cc_final: 0.8825 (p) REVERT: A 441 ASN cc_start: 0.8242 (t0) cc_final: 0.7795 (t0) REVERT: A 466 MET cc_start: 0.9180 (tpt) cc_final: 0.8816 (tpt) REVERT: A 502 ASN cc_start: 0.7851 (t0) cc_final: 0.7590 (t0) REVERT: A 538 ASP cc_start: 0.8517 (t0) cc_final: 0.8063 (t0) REVERT: A 609 ASP cc_start: 0.8432 (t70) cc_final: 0.7742 (t0) REVERT: A 610 ASP cc_start: 0.8499 (t0) cc_final: 0.8083 (m-30) REVERT: A 628 ASP cc_start: 0.8147 (m-30) cc_final: 0.7923 (m-30) REVERT: A 770 GLU cc_start: 0.8198 (tm-30) cc_final: 0.7823 (tm-30) REVERT: A 778 ASN cc_start: 0.7472 (t0) cc_final: 0.7134 (t0) REVERT: A 878 ASP cc_start: 0.7991 (t0) cc_final: 0.7519 (t0) REVERT: A 1101 MET cc_start: 0.8588 (mmt) cc_final: 0.6184 (pmm) REVERT: A 1187 ASP cc_start: 0.8141 (m-30) cc_final: 0.7882 (m-30) REVERT: A 1216 SER cc_start: 0.8743 (t) cc_final: 0.8362 (t) REVERT: B 336 LYS cc_start: 0.9034 (ptmt) cc_final: 0.8790 (ptmm) REVERT: B 343 THR cc_start: 0.9327 (m) cc_final: 0.9067 (p) REVERT: B 435 ASP cc_start: 0.9101 (t0) cc_final: 0.8854 (t0) REVERT: B 464 ARG cc_start: 0.3466 (mmt180) cc_final: 0.3101 (mmt180) REVERT: B 560 MET cc_start: 0.8459 (mmp) cc_final: 0.8204 (mmp) REVERT: B 578 LEU cc_start: 0.8556 (mm) cc_final: 0.8328 (mm) REVERT: B 651 THR cc_start: 0.8692 (m) cc_final: 0.8471 (m) REVERT: B 692 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.8285 (pt0) REVERT: B 776 VAL cc_start: 0.8827 (p) cc_final: 0.8595 (p) REVERT: B 839 ASP cc_start: 0.8438 (t0) cc_final: 0.8055 (t0) REVERT: B 1101 MET cc_start: 0.4806 (pmm) cc_final: 0.4325 (pmm) REVERT: B 1127 ASP cc_start: 0.9359 (m-30) cc_final: 0.9056 (m-30) REVERT: C 217 GLN cc_start: 0.7194 (OUTLIER) cc_final: 0.6887 (mp10) REVERT: C 413 THR cc_start: 0.8857 (p) cc_final: 0.8630 (p) REVERT: C 444 MET cc_start: 0.8234 (mmm) cc_final: 0.7859 (mmt) REVERT: C 717 SER cc_start: 0.8710 (t) cc_final: 0.8505 (p) REVERT: C 825 MET cc_start: 0.7957 (mmm) cc_final: 0.7544 (mmm) REVERT: C 846 MET cc_start: 0.9226 (ppp) cc_final: 0.8755 (ppp) REVERT: C 981 ASP cc_start: 0.8395 (p0) cc_final: 0.7964 (p0) REVERT: D 319 ASP cc_start: 0.7746 (t0) cc_final: 0.7393 (t0) REVERT: D 641 ASP cc_start: 0.8565 (t0) cc_final: 0.8330 (t70) REVERT: D 676 SER cc_start: 0.9238 (p) cc_final: 0.9013 (p) REVERT: D 689 MET cc_start: 0.8203 (tpp) cc_final: 0.7938 (tpt) REVERT: D 878 ASP cc_start: 0.8290 (t0) cc_final: 0.7788 (t0) REVERT: D 926 GLU cc_start: 0.8490 (tp30) cc_final: 0.8089 (tp30) REVERT: D 931 LEU cc_start: 0.9258 (tt) cc_final: 0.9056 (tp) REVERT: D 1022 ASP cc_start: 0.7893 (t0) cc_final: 0.7656 (t0) REVERT: D 1117 MET cc_start: 0.9150 (tpp) cc_final: 0.8903 (mmm) REVERT: D 1169 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7445 (mm-30) REVERT: E 238 ASP cc_start: 0.7943 (t0) cc_final: 0.7719 (t0) REVERT: E 263 CYS cc_start: 0.8317 (t) cc_final: 0.8025 (t) REVERT: E 302 SER cc_start: 0.9458 (m) cc_final: 0.9167 (p) REVERT: E 347 ARG cc_start: 0.8841 (mtm-85) cc_final: 0.8592 (ptp-170) REVERT: E 352 LEU cc_start: 0.9214 (mt) cc_final: 0.9003 (mt) REVERT: E 411 MET cc_start: 0.8470 (ptm) cc_final: 0.8259 (ptm) REVERT: E 560 MET cc_start: 0.8241 (mpp) cc_final: 0.7832 (mpp) REVERT: E 770 GLU cc_start: 0.8518 (tm-30) cc_final: 0.8269 (tm-30) REVERT: E 979 LEU cc_start: 0.9208 (pp) cc_final: 0.8828 (pp) REVERT: E 981 ASP cc_start: 0.8775 (p0) cc_final: 0.8372 (p0) REVERT: E 1003 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8660 (mt0) REVERT: E 1014 GLU cc_start: 0.8412 (pt0) cc_final: 0.8032 (mm-30) REVERT: E 1249 GLU cc_start: 0.7938 (mp0) cc_final: 0.7734 (mp0) REVERT: H 182 ASP cc_start: 0.8598 (OUTLIER) cc_final: 0.8233 (t70) REVERT: H 197 LYS cc_start: 0.8710 (mtpp) cc_final: 0.8337 (mtmm) REVERT: H 209 ARG cc_start: 0.8363 (ttm-80) cc_final: 0.7847 (ttt180) REVERT: H 223 HIS cc_start: 0.9242 (OUTLIER) cc_final: 0.8678 (t70) REVERT: H 325 ARG cc_start: 0.8663 (ptm160) cc_final: 0.8281 (ptm160) REVERT: H 413 MET cc_start: 0.9084 (mmm) cc_final: 0.8828 (mmm) REVERT: H 416 GLN cc_start: 0.8615 (tm-30) cc_final: 0.8300 (tm-30) REVERT: H 428 SER cc_start: 0.9159 (p) cc_final: 0.8737 (t) REVERT: H 534 MET cc_start: 0.9071 (mmm) cc_final: 0.8856 (mmm) REVERT: H 707 GLU cc_start: 0.8202 (pm20) cc_final: 0.7867 (pm20) REVERT: H 797 ASN cc_start: 0.8316 (t0) cc_final: 0.7750 (t0) REVERT: H 850 ASP cc_start: 0.6670 (t0) cc_final: 0.6265 (p0) REVERT: H 949 TYR cc_start: 0.6631 (m-10) cc_final: 0.6197 (m-80) REVERT: I 9 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8241 (tt) REVERT: I 41 GLU cc_start: 0.8438 (pm20) cc_final: 0.8076 (pm20) REVERT: I 86 MET cc_start: 0.9086 (mmm) cc_final: 0.8748 (mmm) REVERT: I 127 GLN cc_start: 0.7785 (mm110) cc_final: 0.7397 (mm110) REVERT: I 135 LEU cc_start: 0.9178 (mt) cc_final: 0.8956 (mp) REVERT: I 175 MET cc_start: 0.8850 (mmp) cc_final: 0.8160 (mmm) REVERT: I 320 LYS cc_start: 0.8732 (tptt) cc_final: 0.8521 (tppp) REVERT: I 321 GLN cc_start: 0.8185 (tp-100) cc_final: 0.7867 (tp40) REVERT: I 322 LEU cc_start: 0.8787 (mt) cc_final: 0.8165 (mm) REVERT: I 332 SER cc_start: 0.9277 (t) cc_final: 0.8996 (p) REVERT: I 341 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7617 (mt-10) REVERT: I 419 GLN cc_start: 0.8383 (OUTLIER) cc_final: 0.8051 (pm20) REVERT: I 500 ASN cc_start: 0.8011 (m-40) cc_final: 0.7643 (t0) REVERT: I 570 ASP cc_start: 0.7678 (m-30) cc_final: 0.7400 (p0) REVERT: I 708 ILE cc_start: 0.9260 (pt) cc_final: 0.8798 (pt) REVERT: I 941 GLU cc_start: 0.8839 (pt0) cc_final: 0.8386 (pm20) REVERT: I 954 PHE cc_start: 0.8085 (m-10) cc_final: 0.7875 (m-10) REVERT: J 83 GLU cc_start: 0.8676 (pt0) cc_final: 0.8470 (pp20) REVERT: J 94 LYS cc_start: 0.8757 (tttt) cc_final: 0.8384 (tptp) REVERT: J 223 HIS cc_start: 0.8430 (OUTLIER) cc_final: 0.7425 (m90) REVERT: J 253 ASP cc_start: 0.8523 (m-30) cc_final: 0.8260 (m-30) REVERT: J 465 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8144 (tp30) REVERT: J 480 ASP cc_start: 0.6950 (t0) cc_final: 0.6496 (t0) REVERT: J 583 ASP cc_start: 0.7982 (t70) cc_final: 0.7522 (t70) REVERT: J 660 GLN cc_start: 0.8060 (mp10) cc_final: 0.7511 (mp10) REVERT: J 776 ASP cc_start: 0.8513 (t0) cc_final: 0.7914 (t0) REVERT: K 162 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7858 (mp0) REVERT: K 182 ASP cc_start: 0.8415 (OUTLIER) cc_final: 0.8187 (t70) REVERT: K 248 ILE cc_start: 0.9167 (mm) cc_final: 0.8947 (mt) REVERT: K 389 ASP cc_start: 0.8372 (p0) cc_final: 0.8037 (m-30) REVERT: K 884 ASP cc_start: 0.7907 (t0) cc_final: 0.7300 (t0) REVERT: K 1014 LYS cc_start: 0.9077 (mttp) cc_final: 0.8842 (mptt) REVERT: L 63 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9159 (pt) REVERT: L 85 PHE cc_start: 0.8033 (t80) cc_final: 0.7716 (t80) REVERT: L 138 VAL cc_start: 0.9298 (p) cc_final: 0.9092 (t) REVERT: L 240 GLN cc_start: 0.8855 (mm-40) cc_final: 0.8275 (mp10) REVERT: L 416 GLN cc_start: 0.9350 (tt0) cc_final: 0.9132 (tt0) REVERT: L 549 GLN cc_start: 0.8442 (pt0) cc_final: 0.8128 (mt0) REVERT: L 559 ILE cc_start: 0.8915 (pt) cc_final: 0.8550 (mp) REVERT: L 614 MET cc_start: 0.7598 (tpp) cc_final: 0.7261 (tpp) REVERT: L 707 GLU cc_start: 0.7953 (pm20) cc_final: 0.7567 (pm20) REVERT: L 838 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8226 (mm-30) REVERT: L 988 LEU cc_start: 0.9040 (mp) cc_final: 0.8770 (mp) REVERT: R 52 SER cc_start: 0.9253 (m) cc_final: 0.8602 (t) REVERT: R 104 GLU cc_start: 0.8294 (pp20) cc_final: 0.8085 (pp20) REVERT: R 112 TYR cc_start: 0.8058 (m-10) cc_final: 0.7857 (m-80) REVERT: R 121 ASN cc_start: 0.7985 (m110) cc_final: 0.7695 (m-40) REVERT: R 162 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7347 (mm-30) REVERT: R 184 ASN cc_start: 0.7997 (p0) cc_final: 0.7746 (p0) REVERT: R 216 TRP cc_start: 0.8697 (m100) cc_final: 0.8432 (m100) REVERT: R 307 LYS cc_start: 0.8622 (mmmt) cc_final: 0.8137 (mtmm) REVERT: R 310 TYR cc_start: 0.8561 (t80) cc_final: 0.8317 (t80) REVERT: R 336 GLU cc_start: 0.8866 (tp30) cc_final: 0.8608 (tp30) REVERT: R 479 ASP cc_start: 0.8567 (p0) cc_final: 0.7769 (t0) REVERT: R 529 MET cc_start: 0.7986 (OUTLIER) cc_final: 0.7500 (ptm) REVERT: R 783 LYS cc_start: 0.8636 (mmpt) cc_final: 0.8153 (mmpt) REVERT: R 786 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8224 (m-80) REVERT: R 829 VAL cc_start: 0.8642 (t) cc_final: 0.8414 (t) REVERT: R 834 GLN cc_start: 0.6950 (mp10) cc_final: 0.6507 (mp10) REVERT: R 864 GLN cc_start: 0.6931 (OUTLIER) cc_final: 0.6723 (tp-100) REVERT: R 877 LEU cc_start: 0.7340 (mt) cc_final: 0.7046 (mt) REVERT: R 1015 LYS cc_start: 0.9153 (tptp) cc_final: 0.8692 (tptp) REVERT: R 1016 TRP cc_start: 0.8952 (m-10) cc_final: 0.8715 (m-10) REVERT: R 1147 MET cc_start: 0.8027 (mtp) cc_final: 0.7506 (ttm) REVERT: R 1156 ASP cc_start: 0.7430 (t70) cc_final: 0.7212 (t70) REVERT: R 1231 MET cc_start: 0.9146 (mmm) cc_final: 0.8876 (mmt) REVERT: R 1243 GLU cc_start: 0.6842 (mm-30) cc_final: 0.6541 (mm-30) REVERT: U 61 ASP cc_start: 0.8291 (m-30) cc_final: 0.7716 (m-30) REVERT: U 111 ASP cc_start: 0.7442 (p0) cc_final: 0.7147 (p0) REVERT: U 363 ASP cc_start: 0.8867 (t0) cc_final: 0.8456 (t0) REVERT: U 453 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8281 (mm-30) REVERT: U 475 ASP cc_start: 0.8347 (t70) cc_final: 0.7729 (t0) REVERT: U 478 LYS cc_start: 0.8546 (tmtt) cc_final: 0.8240 (tmtt) REVERT: U 516 ASP cc_start: 0.9308 (m-30) cc_final: 0.8952 (m-30) REVERT: U 524 LEU cc_start: 0.9009 (mp) cc_final: 0.8738 (mp) REVERT: U 574 TYR cc_start: 0.8896 (m-10) cc_final: 0.8667 (m-10) REVERT: U 586 LYS cc_start: 0.8666 (tppp) cc_final: 0.8406 (tppp) REVERT: U 617 GLU cc_start: 0.8720 (tp30) cc_final: 0.8317 (tp30) REVERT: U 656 MET cc_start: 0.8646 (mtp) cc_final: 0.8294 (tpp) REVERT: U 660 TRP cc_start: 0.8759 (m100) cc_final: 0.8350 (m100) REVERT: U 666 GLN cc_start: 0.8022 (mm110) cc_final: 0.7636 (mm-40) REVERT: U 695 LYS cc_start: 0.8861 (pptt) cc_final: 0.8429 (pptt) REVERT: a 242 ARG cc_start: 0.7836 (ppt170) cc_final: 0.7594 (ppt170) REVERT: a 275 GLN cc_start: 0.8091 (pm20) cc_final: 0.7813 (pm20) REVERT: a 369 ASN cc_start: 0.9074 (m-40) cc_final: 0.8866 (t0) REVERT: a 480 GLU cc_start: 0.8585 (pp20) cc_final: 0.8319 (pp20) REVERT: a 786 THR cc_start: 0.8421 (p) cc_final: 0.7899 (p) REVERT: a 787 GLN cc_start: 0.8632 (mm-40) cc_final: 0.8250 (mt0) REVERT: a 924 THR cc_start: 0.9159 (p) cc_final: 0.8951 (p) REVERT: a 981 ASP cc_start: 0.8000 (m-30) cc_final: 0.7605 (m-30) REVERT: a 1100 MET cc_start: 0.7527 (mmm) cc_final: 0.7158 (mmm) REVERT: a 1206 ASP cc_start: 0.7817 (t0) cc_final: 0.7211 (t0) REVERT: b 275 GLN cc_start: 0.8693 (mm110) cc_final: 0.8215 (pp30) REVERT: b 324 MET cc_start: 0.8019 (tpp) cc_final: 0.7687 (tpp) REVERT: b 435 ASP cc_start: 0.8471 (t0) cc_final: 0.8176 (t70) REVERT: b 615 LYS cc_start: 0.8597 (tmtp) cc_final: 0.7549 (tptm) REVERT: b 921 ASP cc_start: 0.8962 (m-30) cc_final: 0.8626 (m-30) REVERT: b 948 TYR cc_start: 0.8087 (m-80) cc_final: 0.7812 (m-80) REVERT: b 1244 GLN cc_start: 0.8351 (tm-30) cc_final: 0.7974 (tm-30) REVERT: c 353 MET cc_start: 0.8612 (mpp) cc_final: 0.8209 (mpp) REVERT: c 364 GLU cc_start: 0.8834 (tp30) cc_final: 0.8513 (mm-30) REVERT: c 435 ASP cc_start: 0.8603 (t0) cc_final: 0.8382 (t0) REVERT: c 770 GLU cc_start: 0.8551 (mm-30) cc_final: 0.8219 (mm-30) REVERT: c 903 ASP cc_start: 0.8051 (t0) cc_final: 0.7847 (t0) REVERT: c 1029 GLU cc_start: 0.8351 (tm-30) cc_final: 0.8070 (tm-30) REVERT: d 353 MET cc_start: 0.8767 (mpp) cc_final: 0.8368 (mpp) REVERT: d 406 MET cc_start: 0.8358 (ttm) cc_final: 0.7967 (ttm) REVERT: d 435 ASP cc_start: 0.8490 (t0) cc_final: 0.8140 (t70) REVERT: d 466 MET cc_start: 0.7947 (tmm) cc_final: 0.7327 (tmm) REVERT: d 533 GLN cc_start: 0.8733 (tm-30) cc_final: 0.8499 (tm-30) REVERT: d 568 THR cc_start: 0.8764 (p) cc_final: 0.8368 (t) REVERT: d 632 LEU cc_start: 0.9062 (tp) cc_final: 0.8741 (tp) REVERT: d 772 MET cc_start: 0.8734 (mtp) cc_final: 0.8457 (mtp) REVERT: d 777 ASP cc_start: 0.7987 (m-30) cc_final: 0.7688 (m-30) REVERT: d 806 MET cc_start: 0.8645 (mtm) cc_final: 0.8434 (mtm) REVERT: d 809 MET cc_start: 0.9285 (ttp) cc_final: 0.8948 (ttp) REVERT: d 973 MET cc_start: 0.9057 (OUTLIER) cc_final: 0.8758 (ttp) REVERT: e 347 ARG cc_start: 0.8266 (mtm180) cc_final: 0.7824 (ptp90) REVERT: e 436 ARG cc_start: 0.8791 (pmt100) cc_final: 0.7735 (ppt170) REVERT: e 485 GLU cc_start: 0.8281 (tt0) cc_final: 0.7915 (tt0) REVERT: e 772 MET cc_start: 0.8886 (ttm) cc_final: 0.8564 (mtp) REVERT: e 956 ARG cc_start: 0.7836 (ttp-110) cc_final: 0.7515 (ttm110) REVERT: e 967 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8135 (tm-30) REVERT: e 981 ASP cc_start: 0.7905 (m-30) cc_final: 0.7565 (m-30) REVERT: e 1045 ILE cc_start: 0.9572 (pt) cc_final: 0.9325 (pt) outliers start: 534 outliers final: 350 residues processed: 2887 average time/residue: 1.1851 time to fit residues: 6119.6336 Evaluate side-chains 2553 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 2187 time to evaluate : 11.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 146 ASN Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 3 residue 8 THR Chi-restraints excluded: chain 3 residue 86 ASN Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 47 THR Chi-restraints excluded: chain 4 residue 125 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 106 THR Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 662 ILE Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1008 THR Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 640 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 692 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1197 GLN Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 415 ASN Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 930 THR Chi-restraints excluded: chain C residue 945 VAL Chi-restraints excluded: chain C residue 971 THR Chi-restraints excluded: chain C residue 975 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 501 VAL Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 817 VAL Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 610 ASP Chi-restraints excluded: chain E residue 621 THR Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 774 ASN Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 806 MET Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 1003 GLN Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 126 ASN Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 182 ASP Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 640 LEU Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain I residue 9 LEU Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 104 SER Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 126 ASN Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 419 GLN Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 522 SER Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 846 VAL Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 849 VAL Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1011 LEU Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 332 SER Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 379 MET Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 525 ASP Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 799 ASN Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 29 ASP Chi-restraints excluded: chain K residue 63 LEU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 409 GLU Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 993 LEU Chi-restraints excluded: chain K residue 1000 THR Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 131 ASP Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 279 LEU Chi-restraints excluded: chain L residue 322 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 577 ASP Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 798 ILE Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 344 VAL Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 529 MET Chi-restraints excluded: chain R residue 619 PHE Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 786 PHE Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 864 GLN Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain U residue 96 ASP Chi-restraints excluded: chain U residue 204 VAL Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 615 SER Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain a residue 255 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 330 ASN Chi-restraints excluded: chain a residue 346 VAL Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 479 ILE Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1024 VAL Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 347 ARG Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 809 MET Chi-restraints excluded: chain b residue 858 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 982 MET Chi-restraints excluded: chain b residue 1066 VAL Chi-restraints excluded: chain b residue 1175 ILE Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1185 SER Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 448 VAL Chi-restraints excluded: chain c residue 479 ILE Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 522 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 641 ASP Chi-restraints excluded: chain c residue 664 MET Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 934 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain c residue 1253 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 281 LEU Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 322 VAL Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 516 ILE Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 973 MET Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1170 ILE Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1270 VAL Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 890 LYS Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1199 ILE Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 931 optimal weight: 9.9990 chunk 520 optimal weight: 7.9990 chunk 1395 optimal weight: 0.3980 chunk 1141 optimal weight: 0.9980 chunk 462 optimal weight: 0.9990 chunk 1679 optimal weight: 4.9990 chunk 1814 optimal weight: 0.0370 chunk 1495 optimal weight: 9.9990 chunk 1665 optimal weight: 0.9990 chunk 572 optimal weight: 0.3980 chunk 1347 optimal weight: 0.9990 overall best weight: 0.5660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 146 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 146 ASN 4 146 ASN 5 131 ASN ** A 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 441 ASN ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1123 ASN B 184 HIS ** B 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1000 GLN B1118 ASN ** B1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 275 GLN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 996 GLN ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 217 GLN E 333 HIS ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 518 GLN E 558 ASN ** E 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1002 GLN ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 HIS H 81 GLN H 108 HIS H 290 GLN H 677 HIS I 126 ASN I 324 ASN I 419 GLN J 352 GLN J 677 HIS K 313 GLN K 617 ASN K 677 HIS ** L 647 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 677 HIS L 812 ASN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 535 GLN R 646 ASN ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 950 GLN R 954 ASN R 980 GLN ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1165 GLN U 451 GLN a 246 GLN a 278 GLN a 380 GLN a 382 HIS ** b 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1149 HIS ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 898 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 569 GLN d 601 ASN d1036 ASN ** d1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8436 moved from start: 0.2617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.057 150155 Z= 0.152 Angle : 0.611 11.634 205135 Z= 0.305 Chirality : 0.043 0.282 23238 Planarity : 0.005 0.086 26511 Dihedral : 6.001 67.357 20635 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.30 % Favored : 94.64 % Rotamer: Outliers : 2.59 % Allowed : 12.36 % Favored : 85.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.23 % Twisted General : 0.02 % 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: -1.39 (0.06), residues: 18475 helix: 0.59 (0.07), residues: 6508 sheet: -1.20 (0.11), residues: 2108 loop : -1.97 (0.06), residues: 9859 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP b1160 HIS 0.006 0.001 HIS B 382 PHE 0.025 0.001 PHE L 85 TYR 0.051 0.001 TYR K 31 ARG 0.010 0.000 ARG A 218 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3030 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 2610 time to evaluate : 12.304 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 53 TYR cc_start: 0.8835 (t80) cc_final: 0.8373 (t80) REVERT: 1 63 GLN cc_start: 0.8899 (mm-40) cc_final: 0.8558 (mt0) REVERT: 1 77 ASP cc_start: 0.8329 (t0) cc_final: 0.7926 (t0) REVERT: 1 78 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7736 (mm-30) REVERT: 1 109 GLN cc_start: 0.8473 (tp40) cc_final: 0.7628 (tp-100) REVERT: 1 129 ASN cc_start: 0.8864 (t0) cc_final: 0.8422 (t0) REVERT: 2 73 MET cc_start: 0.8320 (tpp) cc_final: 0.7883 (mmm) REVERT: 3 97 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7777 (tm-30) REVERT: 4 78 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7651 (tm-30) REVERT: 5 136 SER cc_start: 0.9196 (t) cc_final: 0.8937 (m) REVERT: A 334 LEU cc_start: 0.8956 (mt) cc_final: 0.8739 (mp) REVERT: A 357 ASN cc_start: 0.8038 (t160) cc_final: 0.7615 (t0) REVERT: A 466 MET cc_start: 0.9127 (tpt) cc_final: 0.8777 (tpt) REVERT: A 502 ASN cc_start: 0.7828 (t0) cc_final: 0.7533 (t0) REVERT: A 538 ASP cc_start: 0.8404 (t0) cc_final: 0.7819 (t0) REVERT: A 598 TRP cc_start: 0.8166 (m-10) cc_final: 0.7632 (m-10) REVERT: A 609 ASP cc_start: 0.8395 (t70) cc_final: 0.7580 (t0) REVERT: A 610 ASP cc_start: 0.8449 (t0) cc_final: 0.8227 (t0) REVERT: A 628 ASP cc_start: 0.8153 (m-30) cc_final: 0.7905 (m-30) REVERT: A 770 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7861 (tm-30) REVERT: A 778 ASN cc_start: 0.7312 (t0) cc_final: 0.6971 (t0) REVERT: A 878 ASP cc_start: 0.7788 (t0) cc_final: 0.7345 (t0) REVERT: A 901 TYR cc_start: 0.8569 (m-10) cc_final: 0.8280 (m-10) REVERT: A 1101 MET cc_start: 0.8534 (mmt) cc_final: 0.6107 (pmm) REVERT: A 1216 SER cc_start: 0.8601 (t) cc_final: 0.8303 (t) REVERT: B 313 ASN cc_start: 0.8918 (m-40) cc_final: 0.8625 (m-40) REVERT: B 435 ASP cc_start: 0.9098 (t0) cc_final: 0.8850 (t0) REVERT: B 464 ARG cc_start: 0.3402 (mmt180) cc_final: 0.3071 (mmt180) REVERT: B 560 MET cc_start: 0.8534 (mmp) cc_final: 0.8313 (mmp) REVERT: B 578 LEU cc_start: 0.8203 (mm) cc_final: 0.7941 (mm) REVERT: B 650 MET cc_start: 0.8703 (mmm) cc_final: 0.8377 (mmm) REVERT: B 651 THR cc_start: 0.8602 (m) cc_final: 0.8398 (m) REVERT: B 793 MET cc_start: 0.7263 (mmt) cc_final: 0.6454 (tmm) REVERT: B 839 ASP cc_start: 0.8437 (t0) cc_final: 0.8192 (t0) REVERT: B 1101 MET cc_start: 0.4761 (pmm) cc_final: 0.4469 (pmm) REVERT: C 217 GLN cc_start: 0.7164 (OUTLIER) cc_final: 0.6854 (mp10) REVERT: C 413 THR cc_start: 0.8731 (p) cc_final: 0.8435 (p) REVERT: C 543 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8777 (tp) REVERT: C 711 ARG cc_start: 0.8736 (ttm-80) cc_final: 0.8197 (ttm-80) REVERT: C 717 SER cc_start: 0.8498 (t) cc_final: 0.8225 (m) REVERT: C 776 VAL cc_start: 0.8889 (t) cc_final: 0.8654 (p) REVERT: C 846 MET cc_start: 0.9247 (ppp) cc_final: 0.8960 (ppp) REVERT: C 877 LEU cc_start: 0.9116 (mp) cc_final: 0.8906 (mt) REVERT: C 981 ASP cc_start: 0.8298 (p0) cc_final: 0.7946 (p0) REVERT: C 984 LEU cc_start: 0.8966 (tt) cc_final: 0.8733 (tt) REVERT: C 1152 ASP cc_start: 0.8372 (t0) cc_final: 0.8128 (t0) REVERT: D 319 ASP cc_start: 0.7545 (t0) cc_final: 0.7185 (t0) REVERT: D 338 LEU cc_start: 0.8737 (tp) cc_final: 0.8452 (tp) REVERT: D 558 ASN cc_start: 0.8659 (m110) cc_final: 0.8327 (m110) REVERT: D 676 SER cc_start: 0.9101 (p) cc_final: 0.8893 (p) REVERT: D 878 ASP cc_start: 0.7718 (t0) cc_final: 0.7389 (t0) REVERT: D 926 GLU cc_start: 0.8334 (tp30) cc_final: 0.7871 (tp30) REVERT: D 931 LEU cc_start: 0.9259 (tt) cc_final: 0.9038 (tp) REVERT: D 1022 ASP cc_start: 0.7839 (t0) cc_final: 0.7572 (t0) REVERT: D 1117 MET cc_start: 0.9139 (tpp) cc_final: 0.8871 (mmm) REVERT: D 1169 GLU cc_start: 0.7654 (mt-10) cc_final: 0.7393 (mm-30) REVERT: E 236 SER cc_start: 0.9098 (p) cc_final: 0.8886 (p) REVERT: E 238 ASP cc_start: 0.8001 (t0) cc_final: 0.7701 (t0) REVERT: E 263 CYS cc_start: 0.8236 (t) cc_final: 0.7984 (t) REVERT: E 302 SER cc_start: 0.9417 (m) cc_final: 0.9216 (p) REVERT: E 313 ASN cc_start: 0.8948 (t0) cc_final: 0.8732 (t0) REVERT: E 347 ARG cc_start: 0.8734 (mtm-85) cc_final: 0.8490 (ptp-170) REVERT: E 411 MET cc_start: 0.8522 (ptm) cc_final: 0.8295 (ptm) REVERT: E 486 CYS cc_start: 0.8576 (m) cc_final: 0.8085 (m) REVERT: E 560 MET cc_start: 0.8099 (mpp) cc_final: 0.7807 (mpp) REVERT: E 769 CYS cc_start: 0.7970 (m) cc_final: 0.7533 (m) REVERT: E 770 GLU cc_start: 0.8502 (tm-30) cc_final: 0.8269 (tm-30) REVERT: E 926 GLU cc_start: 0.8625 (tp30) cc_final: 0.8378 (mm-30) REVERT: E 1014 GLU cc_start: 0.8439 (pt0) cc_final: 0.7931 (mm-30) REVERT: E 1029 GLU cc_start: 0.8292 (tm-30) cc_final: 0.8054 (tm-30) REVERT: E 1040 ILE cc_start: 0.9021 (mm) cc_final: 0.8640 (mm) REVERT: E 1260 TYR cc_start: 0.9118 (m-80) cc_final: 0.8300 (m-80) REVERT: H 8 ARG cc_start: 0.6759 (pmt-80) cc_final: 0.6541 (pmt-80) REVERT: H 154 SER cc_start: 0.8765 (p) cc_final: 0.8386 (p) REVERT: H 165 GLU cc_start: 0.8036 (tt0) cc_final: 0.7684 (tm-30) REVERT: H 182 ASP cc_start: 0.8512 (m-30) cc_final: 0.8120 (t70) REVERT: H 209 ARG cc_start: 0.8183 (ttm-80) cc_final: 0.7683 (ttt180) REVERT: H 223 HIS cc_start: 0.9064 (OUTLIER) cc_final: 0.8413 (t70) REVERT: H 413 MET cc_start: 0.9108 (mmm) cc_final: 0.8782 (mmm) REVERT: H 416 GLN cc_start: 0.8567 (tm-30) cc_final: 0.8304 (tm-30) REVERT: H 428 SER cc_start: 0.9087 (p) cc_final: 0.8614 (t) REVERT: H 534 MET cc_start: 0.9052 (mmm) cc_final: 0.8795 (mmm) REVERT: H 612 PHE cc_start: 0.9202 (p90) cc_final: 0.8580 (p90) REVERT: H 797 ASN cc_start: 0.8304 (t0) cc_final: 0.7894 (t0) REVERT: H 850 ASP cc_start: 0.6706 (t0) cc_final: 0.6369 (p0) REVERT: H 949 TYR cc_start: 0.6223 (m-10) cc_final: 0.5839 (m-80) REVERT: I 86 MET cc_start: 0.9064 (mmm) cc_final: 0.8682 (mmm) REVERT: I 135 LEU cc_start: 0.9117 (mt) cc_final: 0.8903 (mp) REVERT: I 175 MET cc_start: 0.8822 (mmp) cc_final: 0.8228 (mmm) REVERT: I 320 LYS cc_start: 0.8731 (tptt) cc_final: 0.8514 (tppp) REVERT: I 321 GLN cc_start: 0.8162 (tp-100) cc_final: 0.7814 (tp40) REVERT: I 322 LEU cc_start: 0.8706 (mt) cc_final: 0.8302 (mm) REVERT: I 332 SER cc_start: 0.9236 (t) cc_final: 0.8970 (p) REVERT: I 353 ILE cc_start: 0.9306 (pt) cc_final: 0.9060 (mt) REVERT: I 420 LEU cc_start: 0.8727 (tp) cc_final: 0.8512 (tp) REVERT: I 500 ASN cc_start: 0.8082 (m-40) cc_final: 0.7744 (t0) REVERT: I 570 ASP cc_start: 0.7826 (m-30) cc_final: 0.7461 (p0) REVERT: I 708 ILE cc_start: 0.9223 (pt) cc_final: 0.8964 (pt) REVERT: I 901 MET cc_start: 0.8446 (ppp) cc_final: 0.7784 (ppp) REVERT: I 941 GLU cc_start: 0.8834 (pt0) cc_final: 0.8295 (pm20) REVERT: I 954 PHE cc_start: 0.8069 (m-10) cc_final: 0.7845 (m-10) REVERT: J 33 ASP cc_start: 0.8630 (m-30) cc_final: 0.8302 (m-30) REVERT: J 86 MET cc_start: 0.9195 (mmm) cc_final: 0.8886 (tpp) REVERT: J 94 LYS cc_start: 0.8706 (tttt) cc_final: 0.8294 (tptp) REVERT: J 202 ASP cc_start: 0.8299 (p0) cc_final: 0.8054 (p0) REVERT: J 223 HIS cc_start: 0.8192 (OUTLIER) cc_final: 0.7499 (m90) REVERT: J 258 GLU cc_start: 0.8752 (tm-30) cc_final: 0.8265 (tm-30) REVERT: J 465 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7800 (tp30) REVERT: J 480 ASP cc_start: 0.7013 (t0) cc_final: 0.6639 (t0) REVERT: J 650 GLU cc_start: 0.8522 (pp20) cc_final: 0.8138 (pp20) REVERT: J 776 ASP cc_start: 0.8437 (t0) cc_final: 0.7831 (t0) REVERT: K 162 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7868 (mp0) REVERT: K 248 ILE cc_start: 0.9106 (mm) cc_final: 0.8898 (mt) REVERT: K 301 LEU cc_start: 0.9146 (mt) cc_final: 0.8922 (mt) REVERT: K 389 ASP cc_start: 0.8335 (p0) cc_final: 0.7986 (m-30) REVERT: K 425 ASP cc_start: 0.8478 (t70) cc_final: 0.7985 (t0) REVERT: K 752 LEU cc_start: 0.8007 (OUTLIER) cc_final: 0.7756 (pt) REVERT: K 884 ASP cc_start: 0.7902 (t0) cc_final: 0.7259 (t0) REVERT: L 63 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9112 (pt) REVERT: L 84 GLN cc_start: 0.8703 (tt0) cc_final: 0.8015 (tp-100) REVERT: L 85 PHE cc_start: 0.8120 (t80) cc_final: 0.7870 (t80) REVERT: L 89 LYS cc_start: 0.9092 (mttt) cc_final: 0.8781 (mttt) REVERT: L 108 HIS cc_start: 0.7726 (m-70) cc_final: 0.7271 (m-70) REVERT: L 240 GLN cc_start: 0.8867 (mm-40) cc_final: 0.8346 (mp10) REVERT: L 549 GLN cc_start: 0.8381 (pt0) cc_final: 0.8032 (mt0) REVERT: L 552 TYR cc_start: 0.5960 (OUTLIER) cc_final: 0.5548 (m-80) REVERT: L 707 GLU cc_start: 0.7691 (pm20) cc_final: 0.7201 (pm20) REVERT: L 838 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8131 (mm-30) REVERT: L 847 THR cc_start: 0.8877 (OUTLIER) cc_final: 0.8452 (p) REVERT: L 934 ARG cc_start: 0.8780 (tpp-160) cc_final: 0.8288 (ttm-80) REVERT: L 988 LEU cc_start: 0.9048 (mp) cc_final: 0.8801 (mp) REVERT: R 36 MET cc_start: 0.8791 (tmm) cc_final: 0.8416 (tmm) REVERT: R 52 SER cc_start: 0.9005 (m) cc_final: 0.8617 (t) REVERT: R 104 GLU cc_start: 0.8368 (pp20) cc_final: 0.8076 (pp20) REVERT: R 121 ASN cc_start: 0.8103 (m110) cc_final: 0.7669 (m-40) REVERT: R 162 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7295 (mm-30) REVERT: R 203 ASP cc_start: 0.8016 (m-30) cc_final: 0.7697 (t0) REVERT: R 307 LYS cc_start: 0.8577 (mmmt) cc_final: 0.8086 (mtmm) REVERT: R 310 TYR cc_start: 0.8440 (t80) cc_final: 0.8225 (t80) REVERT: R 336 GLU cc_start: 0.8855 (tp30) cc_final: 0.8580 (tp30) REVERT: R 457 THR cc_start: 0.6652 (OUTLIER) cc_final: 0.6340 (p) REVERT: R 479 ASP cc_start: 0.8549 (p0) cc_final: 0.7757 (t0) REVERT: R 765 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7998 (mt-10) REVERT: R 783 LYS cc_start: 0.8639 (mmpt) cc_final: 0.8117 (mmpt) REVERT: R 834 GLN cc_start: 0.6905 (mp10) cc_final: 0.6495 (mp10) REVERT: R 892 MET cc_start: 0.8638 (OUTLIER) cc_final: 0.8313 (ptt) REVERT: R 1052 LEU cc_start: 0.7373 (OUTLIER) cc_final: 0.7107 (mm) REVERT: R 1147 MET cc_start: 0.8037 (mtp) cc_final: 0.7692 (ttm) REVERT: R 1156 ASP cc_start: 0.7358 (t70) cc_final: 0.7061 (t70) REVERT: R 1165 GLN cc_start: 0.7309 (OUTLIER) cc_final: 0.7087 (pp30) REVERT: R 1231 MET cc_start: 0.9065 (mmm) cc_final: 0.8801 (mmt) REVERT: U 27 ASP cc_start: 0.8021 (t0) cc_final: 0.7600 (t0) REVERT: U 111 ASP cc_start: 0.7421 (p0) cc_final: 0.7086 (p0) REVERT: U 306 ASP cc_start: 0.8346 (p0) cc_final: 0.8136 (p0) REVERT: U 364 ARG cc_start: 0.8488 (mtp85) cc_final: 0.8158 (mtp85) REVERT: U 453 GLU cc_start: 0.8452 (mm-30) cc_final: 0.8237 (mm-30) REVERT: U 475 ASP cc_start: 0.8424 (t70) cc_final: 0.7888 (t0) REVERT: U 478 LYS cc_start: 0.8508 (tmtt) cc_final: 0.8186 (tmtt) REVERT: U 495 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8705 (tt) REVERT: U 516 ASP cc_start: 0.9274 (m-30) cc_final: 0.8886 (m-30) REVERT: U 574 TYR cc_start: 0.8712 (m-10) cc_final: 0.8510 (m-10) REVERT: U 586 LYS cc_start: 0.8515 (tppp) cc_final: 0.8240 (tppp) REVERT: U 660 TRP cc_start: 0.8707 (m100) cc_final: 0.8286 (m100) REVERT: U 666 GLN cc_start: 0.8053 (mm110) cc_final: 0.7823 (mm110) REVERT: U 672 GLN cc_start: 0.8628 (mp10) cc_final: 0.8408 (mp10) REVERT: U 695 LYS cc_start: 0.8823 (pptt) cc_final: 0.8457 (pttp) REVERT: U 696 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8468 (tt) REVERT: a 275 GLN cc_start: 0.7999 (pm20) cc_final: 0.7734 (pm20) REVERT: a 523 MET cc_start: 0.8862 (ttp) cc_final: 0.8417 (ttt) REVERT: a 786 THR cc_start: 0.8453 (p) cc_final: 0.8124 (p) REVERT: a 787 GLN cc_start: 0.8583 (mm-40) cc_final: 0.8320 (mt0) REVERT: a 793 MET cc_start: 0.9297 (tpt) cc_final: 0.9024 (mmm) REVERT: a 806 MET cc_start: 0.8773 (mtp) cc_final: 0.8305 (mtp) REVERT: a 981 ASP cc_start: 0.7953 (m-30) cc_final: 0.7475 (m-30) REVERT: a 1100 MET cc_start: 0.7478 (mmm) cc_final: 0.7164 (mmm) REVERT: b 275 GLN cc_start: 0.8679 (mm110) cc_final: 0.8173 (pp30) REVERT: b 317 ASP cc_start: 0.7844 (p0) cc_final: 0.7583 (p0) REVERT: b 324 MET cc_start: 0.7937 (tpp) cc_final: 0.7592 (tpp) REVERT: b 435 ASP cc_start: 0.8399 (t0) cc_final: 0.8184 (t70) REVERT: b 664 MET cc_start: 0.8127 (mmm) cc_final: 0.7881 (mmm) REVERT: b 689 MET cc_start: 0.9000 (mmm) cc_final: 0.8760 (mmt) REVERT: b 921 ASP cc_start: 0.8995 (m-30) cc_final: 0.8732 (m-30) REVERT: b 982 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.8636 (ttp) REVERT: b 1118 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.7971 (p0) REVERT: b 1160 TRP cc_start: 0.8949 (t-100) cc_final: 0.8141 (t-100) REVERT: b 1244 GLN cc_start: 0.8304 (tm-30) cc_final: 0.7853 (tm-30) REVERT: c 251 ASP cc_start: 0.8207 (t0) cc_final: 0.7950 (t0) REVERT: c 353 MET cc_start: 0.8528 (mpp) cc_final: 0.8203 (mpp) REVERT: c 364 GLU cc_start: 0.8816 (tp30) cc_final: 0.8491 (mm-30) REVERT: c 435 ASP cc_start: 0.8626 (t0) cc_final: 0.8377 (t70) REVERT: c 478 GLU cc_start: 0.8282 (pm20) cc_final: 0.7859 (pm20) REVERT: c 632 LEU cc_start: 0.9439 (tp) cc_final: 0.9187 (tp) REVERT: c 707 GLU cc_start: 0.8663 (mm-30) cc_final: 0.8248 (mm-30) REVERT: c 903 ASP cc_start: 0.8082 (t0) cc_final: 0.7848 (t0) REVERT: c 1029 GLU cc_start: 0.8299 (tm-30) cc_final: 0.8026 (tm-30) REVERT: c 1117 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8654 (mmt) REVERT: d 190 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8324 (mt) REVERT: d 248 LEU cc_start: 0.9090 (tp) cc_final: 0.8770 (mt) REVERT: d 416 VAL cc_start: 0.8555 (OUTLIER) cc_final: 0.8309 (p) REVERT: d 435 ASP cc_start: 0.8352 (t0) cc_final: 0.8036 (t70) REVERT: d 446 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6946 (mt-10) REVERT: d 455 ASP cc_start: 0.8281 (p0) cc_final: 0.7465 (p0) REVERT: d 466 MET cc_start: 0.7888 (tmm) cc_final: 0.7637 (tmm) REVERT: d 568 THR cc_start: 0.8761 (p) cc_final: 0.8514 (t) REVERT: d 632 LEU cc_start: 0.8945 (tp) cc_final: 0.8616 (tp) REVERT: d 650 MET cc_start: 0.8932 (mmm) cc_final: 0.8348 (tpp) REVERT: d 689 MET cc_start: 0.8264 (mtp) cc_final: 0.8063 (mtp) REVERT: d 772 MET cc_start: 0.8785 (mtp) cc_final: 0.8511 (mtp) REVERT: d 806 MET cc_start: 0.8644 (OUTLIER) cc_final: 0.8394 (mtm) REVERT: d 809 MET cc_start: 0.9235 (ttp) cc_final: 0.8912 (ttp) REVERT: d 956 ARG cc_start: 0.7120 (mtp-110) cc_final: 0.6905 (mtp-110) REVERT: d 1044 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8192 (p0) REVERT: d 1152 ASP cc_start: 0.8934 (t0) cc_final: 0.8649 (t0) REVERT: e 194 LEU cc_start: 0.8993 (tt) cc_final: 0.8687 (tt) REVERT: e 347 ARG cc_start: 0.8163 (mtm180) cc_final: 0.7755 (ptp90) REVERT: e 436 ARG cc_start: 0.8754 (pmt100) cc_final: 0.7762 (ppt170) REVERT: e 485 GLU cc_start: 0.8252 (tt0) cc_final: 0.7940 (tt0) REVERT: e 772 MET cc_start: 0.8890 (ttm) cc_final: 0.8456 (mtp) REVERT: e 894 ASP cc_start: 0.8043 (p0) cc_final: 0.7777 (p0) REVERT: e 956 ARG cc_start: 0.7648 (ttp-110) cc_final: 0.7355 (ttm110) REVERT: e 967 GLU cc_start: 0.8507 (tm-30) cc_final: 0.8199 (tm-30) REVERT: e 981 ASP cc_start: 0.7930 (m-30) cc_final: 0.7615 (m-30) REVERT: e 1045 ILE cc_start: 0.9562 (pt) cc_final: 0.9284 (pt) REVERT: e 1108 TRP cc_start: 0.9262 (m-10) cc_final: 0.8722 (m-10) outliers start: 420 outliers final: 243 residues processed: 2869 average time/residue: 1.1511 time to fit residues: 5927.1109 Evaluate side-chains 2525 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 2261 time to evaluate : 11.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 3 residue 86 ASN Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 312 SER Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 505 MET Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 655 MET Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 797 LEU Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 415 ASN Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 973 MET Chi-restraints excluded: chain E residue 984 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1147 MET Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 64 GLN Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 459 THR Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 1011 LEU Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 478 VAL Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 799 ASN Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 29 ASP Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 706 ILE Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 993 LEU Chi-restraints excluded: chain K residue 1000 THR Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 285 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 304 SER Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 457 THR Chi-restraints excluded: chain R residue 529 MET Chi-restraints excluded: chain R residue 619 PHE Chi-restraints excluded: chain R residue 688 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 887 ILE Chi-restraints excluded: chain R residue 892 MET Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1053 LEU Chi-restraints excluded: chain R residue 1110 LEU Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1234 THR Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 197 ASP Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 982 MET Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1131 LYS Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 908 MET Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1114 LEU Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain c residue 1253 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 569 GLN Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 989 SER Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1044 ASP Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 720 ARG Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 890 LYS Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 922 VAL Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1117 MET Chi-restraints excluded: chain e residue 1173 THR Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1659 optimal weight: 6.9990 chunk 1262 optimal weight: 0.0970 chunk 871 optimal weight: 20.0000 chunk 185 optimal weight: 8.9990 chunk 801 optimal weight: 20.0000 chunk 1127 optimal weight: 5.9990 chunk 1685 optimal weight: 5.9990 chunk 1784 optimal weight: 4.9990 chunk 880 optimal weight: 0.7980 chunk 1597 optimal weight: 1.9990 chunk 480 optimal weight: 10.0000 overall best weight: 2.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 52 HIS 1 146 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 GLN 2 141 ASN 3 146 ASN 4 146 ASN ** A 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 704 GLN ** A 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 375 HIS ** B 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1000 GLN B1118 ASN ** B1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 625 ASN ** C 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 415 ASN D 550 GLN ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1000 GLN ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 333 HIS E 558 ASN ** E 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 625 ASN ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 HIS H 290 GLN H 385 GLN H 812 ASN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 GLN K 572 GLN L 647 ASN L 812 ASN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 646 ASN R 728 ASN R 980 GLN ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 48 GLN U 369 GLN U 451 GLN U 584 GLN ** b 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1233 ASN c 731 ASN c 898 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 569 GLN d 859 GLN ** d1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8476 moved from start: 0.2908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 150155 Z= 0.220 Angle : 0.611 13.477 205135 Z= 0.304 Chirality : 0.044 0.270 23238 Planarity : 0.005 0.083 26511 Dihedral : 5.682 65.792 20635 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 9.90 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.46 % Favored : 94.50 % Rotamer: Outliers : 3.43 % Allowed : 13.06 % Favored : 83.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.02 (0.06), residues: 18475 helix: 0.96 (0.07), residues: 6524 sheet: -1.05 (0.11), residues: 2129 loop : -1.80 (0.06), residues: 9822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP b1160 HIS 0.005 0.001 HIS C 682 PHE 0.021 0.001 PHE A 727 TYR 0.039 0.001 TYR K 31 ARG 0.007 0.000 ARG a 218 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2896 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 555 poor density : 2341 time to evaluate : 12.314 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.8942 (mm-40) cc_final: 0.8619 (mt0) REVERT: 1 109 GLN cc_start: 0.8526 (tp40) cc_final: 0.7357 (tp-100) REVERT: 1 129 ASN cc_start: 0.8877 (t0) cc_final: 0.8448 (t0) REVERT: 1 156 GLU cc_start: 0.7649 (tp30) cc_final: 0.7443 (tm-30) REVERT: 2 73 MET cc_start: 0.8321 (tpp) cc_final: 0.7836 (mmm) REVERT: 2 94 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7853 (mm-30) REVERT: 3 77 ASP cc_start: 0.8346 (p0) cc_final: 0.7755 (p0) REVERT: 3 78 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8350 (mp0) REVERT: 3 97 GLU cc_start: 0.8026 (tm-30) cc_final: 0.7738 (tm-30) REVERT: 3 101 GLU cc_start: 0.8236 (tt0) cc_final: 0.7977 (tt0) REVERT: 4 78 GLU cc_start: 0.8214 (tm-30) cc_final: 0.7671 (tm-30) REVERT: 4 138 ASN cc_start: 0.7718 (t0) cc_final: 0.7488 (t0) REVERT: 5 136 SER cc_start: 0.9244 (t) cc_final: 0.9006 (m) REVERT: A 209 MET cc_start: 0.7069 (mmm) cc_final: 0.6847 (mmm) REVERT: A 317 ASP cc_start: 0.8143 (t0) cc_final: 0.7787 (t0) REVERT: A 372 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8257 (mt) REVERT: A 466 MET cc_start: 0.9152 (tpt) cc_final: 0.8799 (tpt) REVERT: A 502 ASN cc_start: 0.7913 (t0) cc_final: 0.7482 (t0) REVERT: A 538 ASP cc_start: 0.8354 (t0) cc_final: 0.8044 (t0) REVERT: A 609 ASP cc_start: 0.8410 (t70) cc_final: 0.7605 (t0) REVERT: A 628 ASP cc_start: 0.8144 (m-30) cc_final: 0.7862 (m-30) REVERT: A 770 GLU cc_start: 0.8267 (tm-30) cc_final: 0.7981 (tm-30) REVERT: A 778 ASN cc_start: 0.7380 (t0) cc_final: 0.7058 (t0) REVERT: A 878 ASP cc_start: 0.7899 (t0) cc_final: 0.7425 (t0) REVERT: A 1101 MET cc_start: 0.8644 (mmt) cc_final: 0.6386 (pmm) REVERT: A 1206 ASP cc_start: 0.8375 (t0) cc_final: 0.8141 (t0) REVERT: A 1216 SER cc_start: 0.8319 (t) cc_final: 0.7990 (t) REVERT: B 435 ASP cc_start: 0.9087 (t0) cc_final: 0.8832 (t0) REVERT: B 464 ARG cc_start: 0.3706 (mmt180) cc_final: 0.3262 (mmt180) REVERT: B 578 LEU cc_start: 0.8363 (mm) cc_final: 0.8078 (mm) REVERT: B 650 MET cc_start: 0.8753 (mmm) cc_final: 0.8361 (mmm) REVERT: B 785 TRP cc_start: 0.8788 (m100) cc_final: 0.7594 (m100) REVERT: B 793 MET cc_start: 0.7280 (mmt) cc_final: 0.6446 (tmm) REVERT: B 839 ASP cc_start: 0.8356 (t0) cc_final: 0.8050 (t0) REVERT: B 846 MET cc_start: 0.9054 (ppp) cc_final: 0.8769 (ppp) REVERT: B 1101 MET cc_start: 0.4917 (pmm) cc_final: 0.4637 (pmm) REVERT: C 217 GLN cc_start: 0.7158 (OUTLIER) cc_final: 0.6871 (mp10) REVERT: C 413 THR cc_start: 0.8729 (p) cc_final: 0.8456 (p) REVERT: C 543 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8788 (tp) REVERT: C 711 ARG cc_start: 0.8785 (ttm-80) cc_final: 0.8214 (ttm-80) REVERT: C 717 SER cc_start: 0.8602 (t) cc_final: 0.8316 (m) REVERT: C 776 VAL cc_start: 0.8940 (t) cc_final: 0.8727 (p) REVERT: C 846 MET cc_start: 0.9270 (ppp) cc_final: 0.8633 (ppp) REVERT: C 877 LEU cc_start: 0.9235 (mp) cc_final: 0.8931 (mt) REVERT: C 981 ASP cc_start: 0.8262 (p0) cc_final: 0.7959 (p0) REVERT: C 984 LEU cc_start: 0.8999 (tt) cc_final: 0.8768 (tt) REVERT: C 1152 ASP cc_start: 0.8450 (t0) cc_final: 0.8226 (t0) REVERT: D 319 ASP cc_start: 0.7572 (t0) cc_final: 0.7262 (t0) REVERT: D 338 LEU cc_start: 0.8874 (tp) cc_final: 0.8632 (tp) REVERT: D 558 ASN cc_start: 0.8724 (m110) cc_final: 0.8431 (m110) REVERT: D 641 ASP cc_start: 0.8562 (t0) cc_final: 0.8324 (t70) REVERT: D 676 SER cc_start: 0.9107 (p) cc_final: 0.8889 (p) REVERT: D 793 MET cc_start: 0.8359 (tpt) cc_final: 0.7671 (tpt) REVERT: D 878 ASP cc_start: 0.7868 (t0) cc_final: 0.7557 (t0) REVERT: D 926 GLU cc_start: 0.8298 (tp30) cc_final: 0.7876 (tp30) REVERT: D 931 LEU cc_start: 0.9398 (tt) cc_final: 0.9190 (tp) REVERT: D 1000 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.8413 (pp30) REVERT: D 1022 ASP cc_start: 0.7981 (t0) cc_final: 0.7736 (t0) REVERT: D 1169 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7431 (mm-30) REVERT: E 236 SER cc_start: 0.9109 (p) cc_final: 0.8907 (p) REVERT: E 238 ASP cc_start: 0.8063 (t0) cc_final: 0.7642 (t0) REVERT: E 263 CYS cc_start: 0.8252 (t) cc_final: 0.8037 (t) REVERT: E 302 SER cc_start: 0.9469 (m) cc_final: 0.9245 (p) REVERT: E 313 ASN cc_start: 0.9004 (t0) cc_final: 0.8770 (t0) REVERT: E 347 ARG cc_start: 0.8791 (mtm-85) cc_final: 0.8528 (ptp-170) REVERT: E 411 MET cc_start: 0.8677 (ptm) cc_final: 0.8474 (ptm) REVERT: E 486 CYS cc_start: 0.8649 (m) cc_final: 0.8173 (m) REVERT: E 560 MET cc_start: 0.8184 (mpp) cc_final: 0.7952 (mpp) REVERT: E 588 PHE cc_start: 0.7306 (t80) cc_final: 0.6640 (t80) REVERT: E 769 CYS cc_start: 0.7996 (m) cc_final: 0.7657 (m) REVERT: E 770 GLU cc_start: 0.8488 (tm-30) cc_final: 0.8245 (tm-30) REVERT: E 979 LEU cc_start: 0.9247 (pp) cc_final: 0.9024 (pp) REVERT: E 1014 GLU cc_start: 0.8425 (pt0) cc_final: 0.8019 (mm-30) REVERT: E 1029 GLU cc_start: 0.8453 (tm-30) cc_final: 0.8108 (tm-30) REVERT: E 1040 ILE cc_start: 0.9130 (mm) cc_final: 0.8775 (mm) REVERT: E 1249 GLU cc_start: 0.7941 (mp0) cc_final: 0.7697 (mp0) REVERT: E 1260 TYR cc_start: 0.9227 (m-80) cc_final: 0.8448 (m-80) REVERT: H 154 SER cc_start: 0.8772 (OUTLIER) cc_final: 0.8422 (p) REVERT: H 165 GLU cc_start: 0.8046 (tt0) cc_final: 0.7831 (tm-30) REVERT: H 175 MET cc_start: 0.8354 (mmm) cc_final: 0.7927 (mmm) REVERT: H 182 ASP cc_start: 0.8571 (m-30) cc_final: 0.8061 (t70) REVERT: H 209 ARG cc_start: 0.8351 (ttm-80) cc_final: 0.7801 (ttt180) REVERT: H 223 HIS cc_start: 0.9167 (OUTLIER) cc_final: 0.8323 (t70) REVERT: H 250 ASN cc_start: 0.7451 (OUTLIER) cc_final: 0.6450 (p0) REVERT: H 413 MET cc_start: 0.9137 (mmm) cc_final: 0.8818 (mmm) REVERT: H 416 GLN cc_start: 0.8665 (tm-30) cc_final: 0.8243 (tm-30) REVERT: H 428 SER cc_start: 0.9116 (p) cc_final: 0.8625 (t) REVERT: H 534 MET cc_start: 0.9112 (mmm) cc_final: 0.8868 (mmm) REVERT: H 612 PHE cc_start: 0.9292 (p90) cc_final: 0.8708 (p90) REVERT: H 797 ASN cc_start: 0.8086 (t0) cc_final: 0.7622 (t0) REVERT: H 949 TYR cc_start: 0.6814 (OUTLIER) cc_final: 0.6117 (m-80) REVERT: H 958 GLU cc_start: 0.8880 (pm20) cc_final: 0.8277 (pm20) REVERT: I 27 LEU cc_start: 0.8782 (tt) cc_final: 0.8244 (tp) REVERT: I 86 MET cc_start: 0.9034 (mmm) cc_final: 0.8655 (mmm) REVERT: I 135 LEU cc_start: 0.9114 (mt) cc_final: 0.8911 (mp) REVERT: I 175 MET cc_start: 0.8867 (mmp) cc_final: 0.8239 (mmm) REVERT: I 261 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8777 (mm) REVERT: I 320 LYS cc_start: 0.8759 (tptt) cc_final: 0.8533 (tppp) REVERT: I 321 GLN cc_start: 0.8208 (tp-100) cc_final: 0.7845 (tp-100) REVERT: I 322 LEU cc_start: 0.8792 (mt) cc_final: 0.8357 (mm) REVERT: I 332 SER cc_start: 0.9224 (t) cc_final: 0.8948 (p) REVERT: I 420 LEU cc_start: 0.8687 (tp) cc_final: 0.8365 (tp) REVERT: I 500 ASN cc_start: 0.8084 (m-40) cc_final: 0.7738 (t0) REVERT: I 570 ASP cc_start: 0.7926 (m-30) cc_final: 0.7616 (p0) REVERT: I 614 MET cc_start: 0.9192 (tpp) cc_final: 0.8876 (tpp) REVERT: I 639 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.8049 (ptt) REVERT: I 809 MET cc_start: 0.8510 (mmp) cc_final: 0.8233 (mmt) REVERT: I 810 MET cc_start: 0.8873 (mtp) cc_final: 0.8483 (tpp) REVERT: I 901 MET cc_start: 0.8531 (ppp) cc_final: 0.7886 (ppp) REVERT: I 941 GLU cc_start: 0.8886 (pt0) cc_final: 0.8326 (pm20) REVERT: I 954 PHE cc_start: 0.8175 (m-10) cc_final: 0.7929 (m-10) REVERT: J 33 ASP cc_start: 0.8590 (m-30) cc_final: 0.8202 (m-30) REVERT: J 86 MET cc_start: 0.9233 (mmm) cc_final: 0.8722 (tpp) REVERT: J 88 GLU cc_start: 0.8500 (pt0) cc_final: 0.8297 (pt0) REVERT: J 94 LYS cc_start: 0.8792 (tttt) cc_final: 0.8317 (tptp) REVERT: J 142 MET cc_start: 0.7729 (ttm) cc_final: 0.7264 (ttt) REVERT: J 202 ASP cc_start: 0.8362 (p0) cc_final: 0.8118 (p0) REVERT: J 223 HIS cc_start: 0.8276 (OUTLIER) cc_final: 0.7753 (m90) REVERT: J 258 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8136 (tm-30) REVERT: J 465 GLU cc_start: 0.8467 (mm-30) cc_final: 0.7835 (tp30) REVERT: J 480 ASP cc_start: 0.6876 (t0) cc_final: 0.6494 (t0) REVERT: J 650 GLU cc_start: 0.8556 (pp20) cc_final: 0.8153 (pp20) REVERT: J 776 ASP cc_start: 0.8431 (t0) cc_final: 0.7834 (t0) REVERT: K 27 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8847 (tt) REVERT: K 31 TYR cc_start: 0.7953 (m-80) cc_final: 0.7749 (m-80) REVERT: K 248 ILE cc_start: 0.9153 (mm) cc_final: 0.8924 (mt) REVERT: K 301 LEU cc_start: 0.9086 (mt) cc_final: 0.8823 (mt) REVERT: K 389 ASP cc_start: 0.8321 (p0) cc_final: 0.7839 (m-30) REVERT: K 486 ASP cc_start: 0.8819 (m-30) cc_final: 0.8613 (m-30) REVERT: K 577 ASP cc_start: 0.7820 (t0) cc_final: 0.7586 (t0) REVERT: K 752 LEU cc_start: 0.8070 (OUTLIER) cc_final: 0.7786 (pt) REVERT: K 884 ASP cc_start: 0.7940 (t0) cc_final: 0.7455 (t0) REVERT: L 63 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.8784 (pp) REVERT: L 84 GLN cc_start: 0.8796 (tt0) cc_final: 0.8130 (tp-100) REVERT: L 85 PHE cc_start: 0.7955 (t80) cc_final: 0.7692 (t80) REVERT: L 89 LYS cc_start: 0.9155 (mttt) cc_final: 0.8792 (mttt) REVERT: L 108 HIS cc_start: 0.7611 (m-70) cc_final: 0.7342 (m-70) REVERT: L 240 GLN cc_start: 0.8805 (mm-40) cc_final: 0.8169 (mp10) REVERT: L 549 GLN cc_start: 0.8413 (pt0) cc_final: 0.8211 (mt0) REVERT: L 552 TYR cc_start: 0.6020 (OUTLIER) cc_final: 0.5758 (m-80) REVERT: L 614 MET cc_start: 0.8043 (tpp) cc_final: 0.7635 (tpp) REVERT: L 847 THR cc_start: 0.8876 (OUTLIER) cc_final: 0.8418 (p) REVERT: L 988 LEU cc_start: 0.9100 (mp) cc_final: 0.8839 (mp) REVERT: R 36 MET cc_start: 0.8800 (tmm) cc_final: 0.8438 (tmm) REVERT: R 52 SER cc_start: 0.9017 (m) cc_final: 0.8676 (t) REVERT: R 104 GLU cc_start: 0.8385 (pp20) cc_final: 0.8152 (pp20) REVERT: R 121 ASN cc_start: 0.8095 (m110) cc_final: 0.7678 (m-40) REVERT: R 162 GLU cc_start: 0.7877 (mm-30) cc_final: 0.7371 (mm-30) REVERT: R 203 ASP cc_start: 0.7982 (m-30) cc_final: 0.7648 (t0) REVERT: R 298 GLU cc_start: 0.8634 (tt0) cc_final: 0.8264 (tt0) REVERT: R 307 LYS cc_start: 0.8592 (mmmt) cc_final: 0.8071 (mtmm) REVERT: R 310 TYR cc_start: 0.8592 (t80) cc_final: 0.8374 (t80) REVERT: R 336 GLU cc_start: 0.8803 (tp30) cc_final: 0.8594 (tp30) REVERT: R 457 THR cc_start: 0.6694 (OUTLIER) cc_final: 0.6399 (p) REVERT: R 479 ASP cc_start: 0.8619 (p0) cc_final: 0.7848 (t0) REVERT: R 765 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7965 (mt-10) REVERT: R 783 LYS cc_start: 0.8309 (mmpt) cc_final: 0.7750 (mmpt) REVERT: R 834 GLN cc_start: 0.7113 (mp10) cc_final: 0.6668 (mp10) REVERT: R 892 MET cc_start: 0.8821 (ptt) cc_final: 0.8531 (ptt) REVERT: R 1156 ASP cc_start: 0.7461 (t70) cc_final: 0.7099 (t70) REVERT: R 1231 MET cc_start: 0.9111 (mmm) cc_final: 0.8875 (mmm) REVERT: U 27 ASP cc_start: 0.8139 (t0) cc_final: 0.7784 (t0) REVERT: U 111 ASP cc_start: 0.7499 (p0) cc_final: 0.7216 (p0) REVERT: U 289 HIS cc_start: 0.6887 (OUTLIER) cc_final: 0.6667 (t-90) REVERT: U 306 ASP cc_start: 0.8350 (p0) cc_final: 0.8073 (p0) REVERT: U 363 ASP cc_start: 0.8800 (t0) cc_final: 0.8405 (t0) REVERT: U 364 ARG cc_start: 0.8500 (mtp85) cc_final: 0.8180 (mtp85) REVERT: U 475 ASP cc_start: 0.8485 (t70) cc_final: 0.7881 (t0) REVERT: U 478 LYS cc_start: 0.8491 (tmtt) cc_final: 0.8190 (tmtt) REVERT: U 516 ASP cc_start: 0.9291 (m-30) cc_final: 0.8922 (m-30) REVERT: U 550 TYR cc_start: 0.8789 (m-80) cc_final: 0.8409 (m-80) REVERT: U 586 LYS cc_start: 0.8585 (tppp) cc_final: 0.8348 (tppp) REVERT: U 660 TRP cc_start: 0.8773 (m100) cc_final: 0.8378 (m100) REVERT: U 666 GLN cc_start: 0.8064 (mm110) cc_final: 0.7785 (mm-40) REVERT: U 695 LYS cc_start: 0.8868 (pptt) cc_final: 0.8525 (pttm) REVERT: a 229 ASN cc_start: 0.8824 (t0) cc_final: 0.8588 (t0) REVERT: a 275 GLN cc_start: 0.7994 (pm20) cc_final: 0.7721 (pm20) REVERT: a 513 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.7959 (mm-30) REVERT: a 786 THR cc_start: 0.8493 (p) cc_final: 0.8152 (p) REVERT: a 787 GLN cc_start: 0.8598 (mm-40) cc_final: 0.8302 (mt0) REVERT: a 793 MET cc_start: 0.9379 (tpt) cc_final: 0.9122 (mmm) REVERT: a 981 ASP cc_start: 0.7976 (m-30) cc_final: 0.7452 (m-30) REVERT: a 1100 MET cc_start: 0.7467 (mmm) cc_final: 0.7140 (mmm) REVERT: b 275 GLN cc_start: 0.8708 (mm110) cc_final: 0.8202 (pp30) REVERT: b 317 ASP cc_start: 0.7867 (p0) cc_final: 0.7587 (p0) REVERT: b 324 MET cc_start: 0.7956 (tpp) cc_final: 0.7579 (tpp) REVERT: b 472 MET cc_start: 0.8465 (mtp) cc_final: 0.8167 (ttm) REVERT: b 921 ASP cc_start: 0.9037 (m-30) cc_final: 0.8778 (m-30) REVERT: b 1034 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7923 (mm-30) REVERT: b 1117 MET cc_start: 0.9333 (tpp) cc_final: 0.9033 (mmm) REVERT: b 1118 ASN cc_start: 0.8781 (OUTLIER) cc_final: 0.8280 (p0) REVERT: b 1244 GLN cc_start: 0.8469 (tm-30) cc_final: 0.8201 (tm-30) REVERT: c 251 ASP cc_start: 0.8368 (t0) cc_final: 0.8033 (t0) REVERT: c 329 GLU cc_start: 0.8135 (mp0) cc_final: 0.7644 (mp0) REVERT: c 353 MET cc_start: 0.8598 (mpp) cc_final: 0.8259 (mpp) REVERT: c 435 ASP cc_start: 0.8652 (t0) cc_final: 0.8356 (t70) REVERT: c 478 GLU cc_start: 0.8205 (pm20) cc_final: 0.7788 (pm20) REVERT: c 632 LEU cc_start: 0.9467 (tp) cc_final: 0.9236 (tp) REVERT: c 707 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8356 (mm-30) REVERT: c 770 GLU cc_start: 0.8447 (mm-30) cc_final: 0.8096 (mm-30) REVERT: c 903 ASP cc_start: 0.8189 (t0) cc_final: 0.7923 (t0) REVERT: c 1029 GLU cc_start: 0.8372 (tm-30) cc_final: 0.8094 (tm-30) REVERT: c 1117 MET cc_start: 0.8983 (OUTLIER) cc_final: 0.8654 (mmt) REVERT: c 1141 MET cc_start: 0.8395 (mpp) cc_final: 0.7756 (mtm) REVERT: d 190 LEU cc_start: 0.8591 (OUTLIER) cc_final: 0.8333 (mt) REVERT: d 435 ASP cc_start: 0.8422 (t0) cc_final: 0.8098 (t70) REVERT: d 444 MET cc_start: 0.5128 (mmt) cc_final: 0.4010 (mmt) REVERT: d 446 GLU cc_start: 0.7413 (mt-10) cc_final: 0.6991 (mt-10) REVERT: d 455 ASP cc_start: 0.8330 (p0) cc_final: 0.8074 (p0) REVERT: d 466 MET cc_start: 0.7973 (tmm) cc_final: 0.7759 (tmm) REVERT: d 565 GLU cc_start: 0.7264 (tp30) cc_final: 0.7044 (tp30) REVERT: d 568 THR cc_start: 0.8655 (p) cc_final: 0.8422 (t) REVERT: d 632 LEU cc_start: 0.8979 (tp) cc_final: 0.8716 (tp) REVERT: d 650 MET cc_start: 0.8985 (mmm) cc_final: 0.8509 (tpp) REVERT: d 689 MET cc_start: 0.8257 (mtp) cc_final: 0.8017 (mtt) REVERT: d 772 MET cc_start: 0.8894 (mtp) cc_final: 0.8407 (mtp) REVERT: d 806 MET cc_start: 0.8689 (OUTLIER) cc_final: 0.8443 (mtm) REVERT: d 809 MET cc_start: 0.9253 (ttp) cc_final: 0.9009 (ttp) REVERT: d 1152 ASP cc_start: 0.8954 (t0) cc_final: 0.8623 (t0) REVERT: e 194 LEU cc_start: 0.9010 (tt) cc_final: 0.8699 (tt) REVERT: e 347 ARG cc_start: 0.8220 (mtm180) cc_final: 0.7807 (ptp90) REVERT: e 436 ARG cc_start: 0.8915 (pmt100) cc_final: 0.7763 (ppt170) REVERT: e 485 GLU cc_start: 0.8306 (tt0) cc_final: 0.8028 (tt0) REVERT: e 772 MET cc_start: 0.9114 (ttm) cc_final: 0.8682 (mtp) REVERT: e 894 ASP cc_start: 0.8071 (p0) cc_final: 0.7678 (p0) REVERT: e 956 ARG cc_start: 0.7727 (ttp-110) cc_final: 0.7448 (ttm110) REVERT: e 967 GLU cc_start: 0.8480 (tm-30) cc_final: 0.8179 (tm-30) REVERT: e 981 ASP cc_start: 0.7880 (m-30) cc_final: 0.7563 (m-30) REVERT: e 1045 ILE cc_start: 0.9583 (pt) cc_final: 0.9330 (pt) REVERT: e 1108 TRP cc_start: 0.9321 (m-10) cc_final: 0.8741 (m-10) outliers start: 555 outliers final: 393 residues processed: 2693 average time/residue: 1.2830 time to fit residues: 6252.2003 Evaluate side-chains 2621 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 2205 time to evaluate : 12.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 146 ASN Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 3 residue 86 ASN Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 47 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1008 THR Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1068 ASP Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 410 ARG Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 797 LEU Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 415 ASN Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1000 GLN Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 755 LEU Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 800 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 973 MET Chi-restraints excluded: chain E residue 1059 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1147 MET Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain E residue 1272 MET Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 126 ASN Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 949 TYR Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 261 LEU Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 459 THR Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 478 VAL Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 799 ASN Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 27 LEU Chi-restraints excluded: chain K residue 29 ASP Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 706 ILE Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1000 THR Chi-restraints excluded: chain K residue 1018 ILE Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 165 GLU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 279 LEU Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 987 ASP Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain L residue 1019 MET Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 304 SER Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 457 THR Chi-restraints excluded: chain R residue 619 PHE Chi-restraints excluded: chain R residue 646 ASN Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 1086 SER Chi-restraints excluded: chain R residue 1094 SER Chi-restraints excluded: chain R residue 1110 LEU Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 65 TYR Chi-restraints excluded: chain U residue 108 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 289 HIS Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 349 ASP Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 205 LEU Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 517 SER Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 809 MET Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1175 ILE Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1185 SER Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 641 ASP Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 908 MET Chi-restraints excluded: chain c residue 921 ASP Chi-restraints excluded: chain c residue 934 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1114 LEU Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain c residue 1253 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 569 GLN Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 491 VAL Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 650 MET Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1117 MET Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1199 ILE Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1486 optimal weight: 9.9990 chunk 1012 optimal weight: 1.9990 chunk 25 optimal weight: 10.0000 chunk 1328 optimal weight: 5.9990 chunk 736 optimal weight: 9.9990 chunk 1522 optimal weight: 0.9980 chunk 1233 optimal weight: 5.9990 chunk 2 optimal weight: 4.9990 chunk 911 optimal weight: 10.0000 chunk 1601 optimal weight: 9.9990 chunk 450 optimal weight: 10.0000 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 93 ASN ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 GLN 4 146 ASN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 ASN ** A 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 527 ASN B 774 ASN ** B1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 375 HIS C 438 GLN ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 421 ASN D 550 GLN D 996 GLN D1000 GLN ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1002 GLN ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 28 HIS I 127 GLN I 677 HIS I 812 ASN ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 510 GLN K 661 GLN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 980 GLN ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1144 GLN U 228 ASN U 584 GLN b 182 GLN b 731 ASN b1255 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 219 HIS d 569 GLN ** d1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 369 ASN e 488 GLN ** e 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e1036 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8508 moved from start: 0.3136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 150155 Z= 0.273 Angle : 0.624 11.525 205135 Z= 0.312 Chirality : 0.044 0.300 23238 Planarity : 0.005 0.082 26511 Dihedral : 5.558 65.319 20635 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.81 % Favored : 94.14 % Rotamer: Outliers : 3.79 % Allowed : 13.48 % Favored : 82.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.06), residues: 18475 helix: 1.15 (0.07), residues: 6520 sheet: -0.97 (0.11), residues: 2127 loop : -1.66 (0.06), residues: 9828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP b1160 HIS 0.006 0.001 HIS e 206 PHE 0.019 0.001 PHE A 727 TYR 0.043 0.001 TYR I 31 ARG 0.011 0.000 ARG R 467 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2846 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 2232 time to evaluate : 12.273 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.8928 (mm-40) cc_final: 0.8645 (mt0) REVERT: 1 109 GLN cc_start: 0.8471 (tp40) cc_final: 0.7411 (tp-100) REVERT: 1 129 ASN cc_start: 0.8930 (t0) cc_final: 0.8505 (t0) REVERT: 1 156 GLU cc_start: 0.7630 (tp30) cc_final: 0.7428 (tm-30) REVERT: 2 73 MET cc_start: 0.8358 (tpp) cc_final: 0.7902 (mmm) REVERT: 3 77 ASP cc_start: 0.8393 (p0) cc_final: 0.7797 (p0) REVERT: 3 78 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8470 (mp0) REVERT: 3 97 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7730 (tm-30) REVERT: 3 101 GLU cc_start: 0.8289 (tt0) cc_final: 0.8019 (tt0) REVERT: 4 78 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7564 (tm-30) REVERT: 4 138 ASN cc_start: 0.7780 (t0) cc_final: 0.7488 (t0) REVERT: A 372 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8314 (mt) REVERT: A 466 MET cc_start: 0.9165 (tpt) cc_final: 0.8799 (tpt) REVERT: A 502 ASN cc_start: 0.7941 (t0) cc_final: 0.7388 (t0) REVERT: A 538 ASP cc_start: 0.8598 (t0) cc_final: 0.8112 (t0) REVERT: A 609 ASP cc_start: 0.8461 (t70) cc_final: 0.7706 (t0) REVERT: A 628 ASP cc_start: 0.8175 (m-30) cc_final: 0.7917 (m-30) REVERT: A 770 GLU cc_start: 0.8232 (tm-30) cc_final: 0.7881 (tm-30) REVERT: A 778 ASN cc_start: 0.7425 (t0) cc_final: 0.7210 (t0) REVERT: A 878 ASP cc_start: 0.7980 (t0) cc_final: 0.7442 (t0) REVERT: A 1206 ASP cc_start: 0.8422 (t0) cc_final: 0.8133 (t0) REVERT: B 186 CYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8426 (p) REVERT: B 435 ASP cc_start: 0.9109 (t0) cc_final: 0.8839 (t0) REVERT: B 464 ARG cc_start: 0.3873 (mmt180) cc_final: 0.3252 (mmt180) REVERT: B 578 LEU cc_start: 0.8427 (mm) cc_final: 0.8174 (mm) REVERT: B 650 MET cc_start: 0.8837 (mmm) cc_final: 0.8421 (mmm) REVERT: B 692 GLN cc_start: 0.8746 (mm-40) cc_final: 0.8373 (pt0) REVERT: B 785 TRP cc_start: 0.8804 (m100) cc_final: 0.7590 (m100) REVERT: B 793 MET cc_start: 0.7051 (mmt) cc_final: 0.6376 (tmm) REVERT: B 839 ASP cc_start: 0.8476 (t0) cc_final: 0.7998 (t0) REVERT: B 1034 GLU cc_start: 0.7403 (mt-10) cc_final: 0.7171 (mt-10) REVERT: B 1101 MET cc_start: 0.4998 (pmm) cc_final: 0.4724 (pmm) REVERT: C 217 GLN cc_start: 0.7039 (OUTLIER) cc_final: 0.6736 (mp10) REVERT: C 413 THR cc_start: 0.8716 (p) cc_final: 0.8459 (p) REVERT: C 505 MET cc_start: 0.8607 (OUTLIER) cc_final: 0.7842 (mmt) REVERT: C 543 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8780 (tp) REVERT: C 776 VAL cc_start: 0.8886 (t) cc_final: 0.8668 (p) REVERT: C 839 ASP cc_start: 0.8221 (t0) cc_final: 0.8000 (t70) REVERT: C 846 MET cc_start: 0.9260 (ppp) cc_final: 0.9015 (ppp) REVERT: C 877 LEU cc_start: 0.9296 (mp) cc_final: 0.8949 (mt) REVERT: C 926 GLU cc_start: 0.8402 (tp30) cc_final: 0.8193 (tp30) REVERT: C 1152 ASP cc_start: 0.8559 (t0) cc_final: 0.8322 (t0) REVERT: D 319 ASP cc_start: 0.7704 (t0) cc_final: 0.7297 (t0) REVERT: D 502 ASN cc_start: 0.8743 (m-40) cc_final: 0.8517 (m110) REVERT: D 558 ASN cc_start: 0.8732 (m110) cc_final: 0.8402 (m110) REVERT: D 641 ASP cc_start: 0.8719 (t0) cc_final: 0.8497 (t0) REVERT: D 793 MET cc_start: 0.8319 (tpt) cc_final: 0.7600 (tpt) REVERT: D 878 ASP cc_start: 0.7954 (t0) cc_final: 0.7622 (t0) REVERT: D 926 GLU cc_start: 0.8307 (tp30) cc_final: 0.7936 (tp30) REVERT: D 931 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9199 (tp) REVERT: D 1132 THR cc_start: 0.8603 (m) cc_final: 0.8169 (p) REVERT: D 1169 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7517 (mm-30) REVERT: E 238 ASP cc_start: 0.8173 (t0) cc_final: 0.7656 (t0) REVERT: E 257 THR cc_start: 0.9191 (OUTLIER) cc_final: 0.8861 (p) REVERT: E 302 SER cc_start: 0.9512 (m) cc_final: 0.9258 (p) REVERT: E 313 ASN cc_start: 0.9041 (t0) cc_final: 0.8840 (t0) REVERT: E 347 ARG cc_start: 0.8882 (mtm-85) cc_final: 0.8596 (ptp-170) REVERT: E 411 MET cc_start: 0.8829 (ptm) cc_final: 0.8591 (ptm) REVERT: E 486 CYS cc_start: 0.8597 (m) cc_final: 0.8034 (m) REVERT: E 552 ASP cc_start: 0.8129 (m-30) cc_final: 0.7875 (m-30) REVERT: E 560 MET cc_start: 0.8168 (mpp) cc_final: 0.7961 (mpp) REVERT: E 769 CYS cc_start: 0.8151 (m) cc_final: 0.7683 (m) REVERT: E 770 GLU cc_start: 0.8496 (tm-30) cc_final: 0.8244 (tm-30) REVERT: E 880 ARG cc_start: 0.8667 (tmm-80) cc_final: 0.8293 (ttt-90) REVERT: E 981 ASP cc_start: 0.8604 (p0) cc_final: 0.8257 (p0) REVERT: E 1014 GLU cc_start: 0.8393 (pt0) cc_final: 0.8022 (mm-30) REVERT: E 1029 GLU cc_start: 0.8496 (tm-30) cc_final: 0.8099 (tm-30) REVERT: E 1249 GLU cc_start: 0.7849 (mp0) cc_final: 0.7607 (mp0) REVERT: E 1260 TYR cc_start: 0.9244 (m-80) cc_final: 0.8507 (m-80) REVERT: H 154 SER cc_start: 0.8815 (OUTLIER) cc_final: 0.8471 (p) REVERT: H 165 GLU cc_start: 0.8261 (tt0) cc_final: 0.8012 (tm-30) REVERT: H 175 MET cc_start: 0.8359 (mmm) cc_final: 0.7934 (mmm) REVERT: H 182 ASP cc_start: 0.8550 (m-30) cc_final: 0.7996 (t70) REVERT: H 209 ARG cc_start: 0.8585 (ttm-80) cc_final: 0.8023 (ttt180) REVERT: H 223 HIS cc_start: 0.9101 (OUTLIER) cc_final: 0.8176 (t70) REVERT: H 413 MET cc_start: 0.9217 (mmm) cc_final: 0.8847 (mmm) REVERT: H 416 GLN cc_start: 0.8753 (tm-30) cc_final: 0.8288 (tm-30) REVERT: H 423 ARG cc_start: 0.8735 (ttt90) cc_final: 0.8255 (ttt90) REVERT: H 428 SER cc_start: 0.9113 (p) cc_final: 0.8637 (t) REVERT: H 534 MET cc_start: 0.9132 (mmm) cc_final: 0.8827 (mmm) REVERT: H 612 PHE cc_start: 0.9355 (p90) cc_final: 0.8759 (p90) REVERT: H 797 ASN cc_start: 0.8065 (t0) cc_final: 0.7535 (t0) REVERT: H 810 MET cc_start: 0.8938 (mmm) cc_final: 0.8673 (mmm) REVERT: H 958 GLU cc_start: 0.8922 (pm20) cc_final: 0.8711 (pm20) REVERT: I 86 MET cc_start: 0.9091 (mmm) cc_final: 0.8700 (mmm) REVERT: I 135 LEU cc_start: 0.9158 (mt) cc_final: 0.8923 (mp) REVERT: I 175 MET cc_start: 0.8915 (mmp) cc_final: 0.8304 (mmm) REVERT: I 261 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8802 (mm) REVERT: I 320 LYS cc_start: 0.8825 (tptt) cc_final: 0.8576 (tppp) REVERT: I 332 SER cc_start: 0.9253 (t) cc_final: 0.8974 (p) REVERT: I 420 LEU cc_start: 0.8751 (tp) cc_final: 0.8411 (tp) REVERT: I 500 ASN cc_start: 0.8003 (m-40) cc_final: 0.7607 (t0) REVERT: I 614 MET cc_start: 0.9039 (tpp) cc_final: 0.8727 (tpp) REVERT: I 639 MET cc_start: 0.8769 (OUTLIER) cc_final: 0.8080 (ptt) REVERT: I 809 MET cc_start: 0.8514 (mmp) cc_final: 0.8276 (mmt) REVERT: I 901 MET cc_start: 0.8514 (ppp) cc_final: 0.7924 (ppp) REVERT: I 954 PHE cc_start: 0.8192 (m-10) cc_final: 0.7977 (m-10) REVERT: J 33 ASP cc_start: 0.8816 (m-30) cc_final: 0.8427 (m-30) REVERT: J 86 MET cc_start: 0.9081 (mmm) cc_final: 0.8562 (mpp) REVERT: J 94 LYS cc_start: 0.8825 (tttt) cc_final: 0.8098 (tptm) REVERT: J 142 MET cc_start: 0.7787 (ttm) cc_final: 0.7299 (ttt) REVERT: J 202 ASP cc_start: 0.8412 (p0) cc_final: 0.8186 (p0) REVERT: J 223 HIS cc_start: 0.8283 (OUTLIER) cc_final: 0.7958 (m-70) REVERT: J 465 GLU cc_start: 0.8483 (mm-30) cc_final: 0.7947 (tp30) REVERT: J 480 ASP cc_start: 0.7034 (t0) cc_final: 0.6641 (t0) REVERT: J 583 ASP cc_start: 0.8156 (t70) cc_final: 0.7731 (t70) REVERT: J 646 THR cc_start: 0.8440 (m) cc_final: 0.8033 (p) REVERT: J 707 GLU cc_start: 0.7545 (pm20) cc_final: 0.7009 (pm20) REVERT: K 248 ILE cc_start: 0.9160 (mm) cc_final: 0.8927 (mt) REVERT: K 486 ASP cc_start: 0.8936 (m-30) cc_final: 0.8694 (m-30) REVERT: K 577 ASP cc_start: 0.7796 (t0) cc_final: 0.7443 (t0) REVERT: K 676 ASP cc_start: 0.8630 (m-30) cc_final: 0.8416 (m-30) REVERT: K 752 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7757 (pt) REVERT: K 884 ASP cc_start: 0.7972 (t0) cc_final: 0.7449 (t0) REVERT: K 901 MET cc_start: 0.8514 (mtm) cc_final: 0.8269 (mtm) REVERT: K 950 LYS cc_start: 0.9127 (tppt) cc_final: 0.8772 (tppt) REVERT: K 1019 MET cc_start: 0.8213 (ttm) cc_final: 0.7362 (ttp) REVERT: L 63 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.8845 (pp) REVERT: L 84 GLN cc_start: 0.8826 (tt0) cc_final: 0.8185 (tp-100) REVERT: L 85 PHE cc_start: 0.8063 (t80) cc_final: 0.7747 (t80) REVERT: L 89 LYS cc_start: 0.9147 (mttt) cc_final: 0.8793 (mttt) REVERT: L 240 GLN cc_start: 0.8764 (mm-40) cc_final: 0.8169 (mp10) REVERT: L 614 MET cc_start: 0.8257 (tpp) cc_final: 0.8029 (tpp) REVERT: L 847 THR cc_start: 0.8911 (OUTLIER) cc_final: 0.8387 (p) REVERT: L 988 LEU cc_start: 0.9144 (mp) cc_final: 0.8893 (mp) REVERT: R 36 MET cc_start: 0.8772 (tmm) cc_final: 0.8419 (tmm) REVERT: R 37 PHE cc_start: 0.7851 (m-80) cc_final: 0.7484 (m-80) REVERT: R 52 SER cc_start: 0.9026 (m) cc_final: 0.8704 (t) REVERT: R 104 GLU cc_start: 0.8410 (pp20) cc_final: 0.8131 (pp20) REVERT: R 121 ASN cc_start: 0.8098 (m110) cc_final: 0.7659 (m110) REVERT: R 162 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7463 (mm-30) REVERT: R 203 ASP cc_start: 0.7995 (m-30) cc_final: 0.7679 (t0) REVERT: R 218 MET cc_start: 0.8758 (mpp) cc_final: 0.8219 (mpp) REVERT: R 239 LEU cc_start: 0.8592 (mt) cc_final: 0.8318 (mt) REVERT: R 307 LYS cc_start: 0.8683 (mmmt) cc_final: 0.8177 (mtmm) REVERT: R 310 TYR cc_start: 0.8649 (t80) cc_final: 0.8426 (t80) REVERT: R 336 GLU cc_start: 0.8910 (tp30) cc_final: 0.8623 (tp30) REVERT: R 479 ASP cc_start: 0.8657 (p0) cc_final: 0.7886 (t0) REVERT: R 783 LYS cc_start: 0.8185 (mmpt) cc_final: 0.7540 (mmpt) REVERT: R 834 GLN cc_start: 0.7257 (mp10) cc_final: 0.6800 (mp10) REVERT: R 998 TYR cc_start: 0.8241 (m-80) cc_final: 0.7897 (m-10) REVERT: R 1156 ASP cc_start: 0.7380 (t70) cc_final: 0.6930 (t70) REVERT: R 1231 MET cc_start: 0.9076 (mmm) cc_final: 0.8864 (mmm) REVERT: U 27 ASP cc_start: 0.8168 (t0) cc_final: 0.7808 (t0) REVERT: U 111 ASP cc_start: 0.7510 (p0) cc_final: 0.7225 (p0) REVERT: U 363 ASP cc_start: 0.8864 (t0) cc_final: 0.8521 (t0) REVERT: U 475 ASP cc_start: 0.8484 (t70) cc_final: 0.7786 (t0) REVERT: U 478 LYS cc_start: 0.8502 (tmtt) cc_final: 0.8208 (tmtt) REVERT: U 495 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8762 (tt) REVERT: U 516 ASP cc_start: 0.9305 (m-30) cc_final: 0.8961 (m-30) REVERT: U 586 LYS cc_start: 0.8668 (tppp) cc_final: 0.8439 (tppp) REVERT: U 660 TRP cc_start: 0.8772 (m100) cc_final: 0.8384 (m100) REVERT: U 695 LYS cc_start: 0.8897 (pptt) cc_final: 0.8577 (pttm) REVERT: U 696 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8464 (tt) REVERT: a 275 GLN cc_start: 0.7978 (pm20) cc_final: 0.7695 (pm20) REVERT: a 294 SER cc_start: 0.8299 (t) cc_final: 0.8077 (t) REVERT: a 369 ASN cc_start: 0.9032 (m-40) cc_final: 0.8737 (t0) REVERT: a 458 THR cc_start: 0.8960 (m) cc_final: 0.8619 (m) REVERT: a 513 GLU cc_start: 0.8840 (OUTLIER) cc_final: 0.7919 (mm-30) REVERT: a 786 THR cc_start: 0.8552 (p) cc_final: 0.8299 (m) REVERT: a 787 GLN cc_start: 0.8632 (mm-40) cc_final: 0.8241 (mt0) REVERT: a 793 MET cc_start: 0.9380 (tpt) cc_final: 0.9135 (mmm) REVERT: a 981 ASP cc_start: 0.7933 (m-30) cc_final: 0.7394 (m-30) REVERT: a 1100 MET cc_start: 0.7496 (mmm) cc_final: 0.7149 (mmm) REVERT: b 275 GLN cc_start: 0.8680 (mm110) cc_final: 0.8201 (pp30) REVERT: b 317 ASP cc_start: 0.8048 (p0) cc_final: 0.7803 (p0) REVERT: b 324 MET cc_start: 0.7997 (tpp) cc_final: 0.7606 (tpp) REVERT: b 1034 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7776 (mm-30) REVERT: b 1117 MET cc_start: 0.9312 (tpp) cc_final: 0.9093 (mmm) REVERT: b 1118 ASN cc_start: 0.8829 (OUTLIER) cc_final: 0.8399 (p0) REVERT: b 1244 GLN cc_start: 0.8448 (tm-30) cc_final: 0.8128 (tm-30) REVERT: c 329 GLU cc_start: 0.8129 (mp0) cc_final: 0.7618 (mp0) REVERT: c 353 MET cc_start: 0.8678 (mpp) cc_final: 0.8320 (mpp) REVERT: c 361 MET cc_start: 0.8928 (ttp) cc_final: 0.8624 (tmm) REVERT: c 435 ASP cc_start: 0.8686 (t0) cc_final: 0.8419 (t70) REVERT: c 478 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7887 (pm20) REVERT: c 707 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8335 (mm-30) REVERT: c 770 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8107 (mm-30) REVERT: c 903 ASP cc_start: 0.8254 (t0) cc_final: 0.7978 (t0) REVERT: c 1141 MET cc_start: 0.8457 (mpp) cc_final: 0.7951 (mtm) REVERT: d 190 LEU cc_start: 0.8600 (OUTLIER) cc_final: 0.8356 (mt) REVERT: d 435 ASP cc_start: 0.8448 (t0) cc_final: 0.8108 (t70) REVERT: d 444 MET cc_start: 0.4957 (mmt) cc_final: 0.4105 (mmt) REVERT: d 533 GLN cc_start: 0.8845 (tm-30) cc_final: 0.8498 (pp30) REVERT: d 568 THR cc_start: 0.8790 (p) cc_final: 0.8571 (t) REVERT: d 632 LEU cc_start: 0.9007 (tp) cc_final: 0.8774 (tp) REVERT: d 650 MET cc_start: 0.8990 (mmm) cc_final: 0.8538 (tpp) REVERT: d 689 MET cc_start: 0.8270 (mtp) cc_final: 0.8025 (mtt) REVERT: d 772 MET cc_start: 0.8864 (mtp) cc_final: 0.8295 (mtp) REVERT: d 806 MET cc_start: 0.8731 (OUTLIER) cc_final: 0.8466 (mtm) REVERT: d 809 MET cc_start: 0.9258 (ttp) cc_final: 0.9019 (ttp) REVERT: d 1152 ASP cc_start: 0.8962 (t0) cc_final: 0.8605 (t0) REVERT: e 194 LEU cc_start: 0.9033 (tt) cc_final: 0.8731 (tt) REVERT: e 485 GLU cc_start: 0.8398 (tt0) cc_final: 0.8109 (tt0) REVERT: e 595 LEU cc_start: 0.9516 (mp) cc_final: 0.9255 (mt) REVERT: e 772 MET cc_start: 0.9175 (ttm) cc_final: 0.8973 (mtp) REVERT: e 956 ARG cc_start: 0.7807 (ttp-110) cc_final: 0.7509 (ttm110) REVERT: e 967 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8193 (tm-30) REVERT: e 981 ASP cc_start: 0.7911 (m-30) cc_final: 0.7617 (m-30) REVERT: e 1045 ILE cc_start: 0.9616 (pt) cc_final: 0.9395 (pt) REVERT: e 1108 TRP cc_start: 0.9327 (m-10) cc_final: 0.8761 (m-10) outliers start: 614 outliers final: 464 residues processed: 2639 average time/residue: 1.1697 time to fit residues: 5548.7777 Evaluate side-chains 2599 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 2113 time to evaluate : 12.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 86 ASN Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 47 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 662 ILE Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 746 GLN Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1068 ASP Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 513 GLU Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 640 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 908 MET Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 505 MET Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 971 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 867 THR Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 610 ASP Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 776 VAL Chi-restraints excluded: chain E residue 800 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 914 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 925 CYS Chi-restraints excluded: chain E residue 973 MET Chi-restraints excluded: chain E residue 1059 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain E residue 1272 MET Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 914 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 261 LEU Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 552 TYR Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 153 LEU Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 706 ILE Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 987 ASP Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1000 THR Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 987 ASP Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain L residue 1019 MET Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 304 SER Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 457 THR Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 619 PHE Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 725 ILE Chi-restraints excluded: chain R residue 829 VAL Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 1008 SER Chi-restraints excluded: chain R residue 1086 SER Chi-restraints excluded: chain R residue 1147 MET Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 96 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 349 ASP Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 523 MET Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 640 THR Chi-restraints excluded: chain a residue 697 ILE Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 938 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 182 GLN Chi-restraints excluded: chain b residue 205 LEU Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 347 ARG Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 517 SER Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 809 MET Chi-restraints excluded: chain b residue 858 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1175 ILE Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 504 LEU Chi-restraints excluded: chain c residue 522 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 578 LEU Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 641 ASP Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 908 MET Chi-restraints excluded: chain c residue 934 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1114 LEU Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain c residue 1253 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain d residue 1270 VAL Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 369 ASN Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 491 VAL Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1117 MET Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1199 ILE Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 600 optimal weight: 5.9990 chunk 1606 optimal weight: 6.9990 chunk 352 optimal weight: 7.9990 chunk 1047 optimal weight: 9.9990 chunk 440 optimal weight: 6.9990 chunk 1786 optimal weight: 4.9990 chunk 1482 optimal weight: 0.9990 chunk 826 optimal weight: 0.9990 chunk 148 optimal weight: 3.9990 chunk 590 optimal weight: 9.9990 chunk 937 optimal weight: 7.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 119 GLN 4 146 ASN ** A 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 718 GLN ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B1118 ASN ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 415 ASN ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1149 HIS D 550 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1149 HIS ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 HIS I 28 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 107 ASN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1165 GLN ** U 441 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 584 GLN U 690 ASN a 550 GLN b1255 ASN ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 219 HIS e 369 ASN e 868 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8509 moved from start: 0.3300 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 150155 Z= 0.244 Angle : 0.616 11.411 205135 Z= 0.306 Chirality : 0.044 0.276 23238 Planarity : 0.004 0.080 26511 Dihedral : 5.448 64.556 20635 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 10.21 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.67 % Favored : 94.28 % Rotamer: Outliers : 3.89 % Allowed : 13.95 % Favored : 82.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.06), residues: 18475 helix: 1.27 (0.07), residues: 6511 sheet: -0.94 (0.11), residues: 2143 loop : -1.58 (0.06), residues: 9821 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP b1160 HIS 0.007 0.001 HIS B 184 PHE 0.022 0.001 PHE J 188 TYR 0.047 0.001 TYR K 31 ARG 0.014 0.000 ARG E 794 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2878 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 2247 time to evaluate : 11.177 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 63 GLN cc_start: 0.8904 (mm-40) cc_final: 0.8666 (mt0) REVERT: 1 109 GLN cc_start: 0.8522 (tp40) cc_final: 0.7367 (tp-100) REVERT: 1 129 ASN cc_start: 0.8930 (t0) cc_final: 0.8474 (t0) REVERT: 2 63 GLN cc_start: 0.8719 (pt0) cc_final: 0.8386 (pt0) REVERT: 2 73 MET cc_start: 0.8330 (tpp) cc_final: 0.7904 (mmm) REVERT: 3 77 ASP cc_start: 0.8397 (p0) cc_final: 0.7811 (p0) REVERT: 3 78 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8536 (mp0) REVERT: 3 97 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7739 (tm-30) REVERT: 3 101 GLU cc_start: 0.8298 (tt0) cc_final: 0.8036 (tt0) REVERT: 4 78 GLU cc_start: 0.8198 (tm-30) cc_final: 0.7558 (tm-30) REVERT: 4 138 ASN cc_start: 0.7866 (t0) cc_final: 0.7615 (t0) REVERT: A 156 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8227 (mt-10) REVERT: A 372 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8334 (mt) REVERT: A 380 GLN cc_start: 0.9145 (OUTLIER) cc_final: 0.8157 (tp-100) REVERT: A 466 MET cc_start: 0.9163 (tpt) cc_final: 0.8797 (tpt) REVERT: A 502 ASN cc_start: 0.7952 (t0) cc_final: 0.7343 (t0) REVERT: A 538 ASP cc_start: 0.8629 (t0) cc_final: 0.8181 (t0) REVERT: A 545 ARG cc_start: 0.8774 (tpp80) cc_final: 0.8240 (mmm160) REVERT: A 609 ASP cc_start: 0.8455 (t70) cc_final: 0.7707 (t0) REVERT: A 628 ASP cc_start: 0.8164 (m-30) cc_final: 0.7906 (m-30) REVERT: A 705 TRP cc_start: 0.8579 (t-100) cc_final: 0.8162 (t-100) REVERT: A 770 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7897 (tm-30) REVERT: A 878 ASP cc_start: 0.7981 (t0) cc_final: 0.7425 (t0) REVERT: A 1042 ARG cc_start: 0.8612 (mtp85) cc_final: 0.8005 (ttt90) REVERT: B 186 CYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8441 (p) REVERT: B 435 ASP cc_start: 0.9053 (t0) cc_final: 0.8817 (t0) REVERT: B 464 ARG cc_start: 0.3897 (mmt180) cc_final: 0.3225 (mmt180) REVERT: B 650 MET cc_start: 0.8807 (mmm) cc_final: 0.8407 (mmm) REVERT: B 692 GLN cc_start: 0.8784 (mm-40) cc_final: 0.8373 (pt0) REVERT: B 785 TRP cc_start: 0.8759 (m100) cc_final: 0.7533 (m100) REVERT: B 793 MET cc_start: 0.6763 (mmt) cc_final: 0.6256 (tmm) REVERT: B 839 ASP cc_start: 0.8513 (t0) cc_final: 0.8017 (t0) REVERT: B 851 ARG cc_start: 0.8540 (ptp90) cc_final: 0.7778 (ptp90) REVERT: B 1101 MET cc_start: 0.4973 (pmm) cc_final: 0.4699 (pmm) REVERT: B 1243 THR cc_start: 0.7941 (OUTLIER) cc_final: 0.7629 (p) REVERT: C 217 GLN cc_start: 0.7096 (OUTLIER) cc_final: 0.6780 (mp10) REVERT: C 222 GLU cc_start: 0.8730 (tp30) cc_final: 0.8364 (tp30) REVERT: C 413 THR cc_start: 0.8729 (p) cc_final: 0.8467 (p) REVERT: C 543 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8768 (tp) REVERT: C 651 THR cc_start: 0.8968 (m) cc_final: 0.8687 (m) REVERT: C 776 VAL cc_start: 0.8870 (t) cc_final: 0.8668 (p) REVERT: C 839 ASP cc_start: 0.8222 (t0) cc_final: 0.8004 (t70) REVERT: C 846 MET cc_start: 0.9223 (ppp) cc_final: 0.9003 (ppp) REVERT: C 877 LEU cc_start: 0.9261 (mp) cc_final: 0.8949 (mt) REVERT: C 1152 ASP cc_start: 0.8577 (t0) cc_final: 0.8325 (t0) REVERT: D 319 ASP cc_start: 0.7840 (t0) cc_final: 0.7549 (t0) REVERT: D 558 ASN cc_start: 0.8703 (m110) cc_final: 0.8369 (m110) REVERT: D 632 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8698 (tt) REVERT: D 641 ASP cc_start: 0.8711 (t0) cc_final: 0.8502 (t0) REVERT: D 793 MET cc_start: 0.8312 (tpt) cc_final: 0.7606 (tpt) REVERT: D 878 ASP cc_start: 0.8070 (t0) cc_final: 0.7701 (t0) REVERT: D 926 GLU cc_start: 0.8284 (tp30) cc_final: 0.7968 (tp30) REVERT: D 931 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9198 (tp) REVERT: D 1169 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7509 (mm-30) REVERT: E 238 ASP cc_start: 0.8328 (t0) cc_final: 0.8015 (t0) REVERT: E 257 THR cc_start: 0.9214 (OUTLIER) cc_final: 0.8897 (p) REVERT: E 288 SER cc_start: 0.9374 (OUTLIER) cc_final: 0.9161 (t) REVERT: E 302 SER cc_start: 0.9525 (m) cc_final: 0.9277 (p) REVERT: E 313 ASN cc_start: 0.9054 (t0) cc_final: 0.8840 (t0) REVERT: E 411 MET cc_start: 0.8838 (ptm) cc_final: 0.8594 (ptm) REVERT: E 486 CYS cc_start: 0.8666 (m) cc_final: 0.8169 (m) REVERT: E 552 ASP cc_start: 0.8144 (m-30) cc_final: 0.7933 (m-30) REVERT: E 560 MET cc_start: 0.8134 (mpp) cc_final: 0.7929 (mpp) REVERT: E 769 CYS cc_start: 0.8051 (m) cc_final: 0.7559 (m) REVERT: E 770 GLU cc_start: 0.8534 (tm-30) cc_final: 0.8283 (tm-30) REVERT: E 846 MET cc_start: 0.8985 (ppp) cc_final: 0.8565 (ptm) REVERT: E 880 ARG cc_start: 0.8544 (tmm-80) cc_final: 0.8187 (ttt-90) REVERT: E 981 ASP cc_start: 0.8591 (p0) cc_final: 0.8190 (p0) REVERT: E 982 MET cc_start: 0.8710 (mmm) cc_final: 0.8448 (tpp) REVERT: E 1014 GLU cc_start: 0.8409 (pt0) cc_final: 0.8036 (mm-30) REVERT: E 1029 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8101 (tm-30) REVERT: E 1260 TYR cc_start: 0.9241 (m-80) cc_final: 0.8443 (m-80) REVERT: H 63 LEU cc_start: 0.9364 (pt) cc_final: 0.9118 (pp) REVERT: H 154 SER cc_start: 0.8744 (OUTLIER) cc_final: 0.8406 (p) REVERT: H 165 GLU cc_start: 0.8253 (tt0) cc_final: 0.8025 (tm-30) REVERT: H 182 ASP cc_start: 0.8529 (m-30) cc_final: 0.7963 (t70) REVERT: H 209 ARG cc_start: 0.8543 (ttm-80) cc_final: 0.7939 (ttt180) REVERT: H 223 HIS cc_start: 0.9108 (OUTLIER) cc_final: 0.8201 (t70) REVERT: H 250 ASN cc_start: 0.7935 (OUTLIER) cc_final: 0.7728 (p0) REVERT: H 320 LYS cc_start: 0.9278 (OUTLIER) cc_final: 0.8776 (ttpt) REVERT: H 413 MET cc_start: 0.9244 (mmm) cc_final: 0.8861 (mmm) REVERT: H 416 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8286 (tm-30) REVERT: H 423 ARG cc_start: 0.8733 (ttt90) cc_final: 0.8277 (ttt90) REVERT: H 428 SER cc_start: 0.9107 (p) cc_final: 0.8623 (t) REVERT: H 534 MET cc_start: 0.9183 (mmm) cc_final: 0.8883 (mmm) REVERT: H 612 PHE cc_start: 0.9246 (p90) cc_final: 0.8785 (p90) REVERT: H 797 ASN cc_start: 0.8094 (t0) cc_final: 0.7522 (t0) REVERT: H 810 MET cc_start: 0.8937 (mmm) cc_final: 0.8644 (mmm) REVERT: H 958 GLU cc_start: 0.8914 (pm20) cc_final: 0.8708 (pm20) REVERT: H 1019 MET cc_start: 0.8373 (ttp) cc_final: 0.8086 (ttt) REVERT: I 33 ASP cc_start: 0.8734 (m-30) cc_final: 0.8507 (m-30) REVERT: I 83 GLU cc_start: 0.8421 (pt0) cc_final: 0.8195 (tt0) REVERT: I 86 MET cc_start: 0.9122 (mmm) cc_final: 0.8553 (mmm) REVERT: I 175 MET cc_start: 0.8930 (mmp) cc_final: 0.8329 (mmm) REVERT: I 261 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8826 (mm) REVERT: I 320 LYS cc_start: 0.8871 (tptt) cc_final: 0.8593 (tppp) REVERT: I 420 LEU cc_start: 0.8747 (tp) cc_final: 0.8153 (tp) REVERT: I 500 ASN cc_start: 0.8049 (m-40) cc_final: 0.7603 (t0) REVERT: I 594 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.9249 (tt) REVERT: I 614 MET cc_start: 0.9006 (tpp) cc_final: 0.8712 (tpp) REVERT: I 639 MET cc_start: 0.8741 (OUTLIER) cc_final: 0.8025 (ptt) REVERT: I 809 MET cc_start: 0.8525 (mmp) cc_final: 0.8246 (mmt) REVERT: I 810 MET cc_start: 0.8912 (mtp) cc_final: 0.8586 (tpp) REVERT: I 901 MET cc_start: 0.8491 (ppp) cc_final: 0.7946 (ppp) REVERT: I 963 MET cc_start: 0.7581 (ptm) cc_final: 0.6904 (ttp) REVERT: J 33 ASP cc_start: 0.8818 (m-30) cc_final: 0.8420 (m-30) REVERT: J 94 LYS cc_start: 0.8854 (tttt) cc_final: 0.8044 (tptm) REVERT: J 142 MET cc_start: 0.7834 (ttm) cc_final: 0.7361 (ttt) REVERT: J 259 SER cc_start: 0.8748 (m) cc_final: 0.8350 (m) REVERT: J 480 ASP cc_start: 0.6955 (t0) cc_final: 0.6559 (t0) REVERT: J 583 ASP cc_start: 0.8193 (t70) cc_final: 0.7774 (t70) REVERT: J 868 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7704 (pp) REVERT: J 1019 MET cc_start: 0.8318 (ppp) cc_final: 0.8006 (tmm) REVERT: K 27 LEU cc_start: 0.8862 (tt) cc_final: 0.8542 (tp) REVERT: K 98 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8618 (mm) REVERT: K 283 TYR cc_start: 0.8233 (OUTLIER) cc_final: 0.5175 (m-80) REVERT: K 486 ASP cc_start: 0.8921 (m-30) cc_final: 0.8694 (m-30) REVERT: K 676 ASP cc_start: 0.8603 (m-30) cc_final: 0.8393 (m-30) REVERT: K 752 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7737 (pt) REVERT: K 884 ASP cc_start: 0.7867 (t0) cc_final: 0.7291 (t0) REVERT: K 889 MET cc_start: 0.8369 (mmm) cc_final: 0.7988 (mmp) REVERT: K 901 MET cc_start: 0.8499 (mtm) cc_final: 0.8207 (mtm) REVERT: K 950 LYS cc_start: 0.9176 (tppt) cc_final: 0.8902 (tppt) REVERT: K 1019 MET cc_start: 0.8193 (ttm) cc_final: 0.7615 (ttp) REVERT: L 63 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9133 (pp) REVERT: L 84 GLN cc_start: 0.8821 (tt0) cc_final: 0.8193 (tp-100) REVERT: L 85 PHE cc_start: 0.8105 (t80) cc_final: 0.7785 (t80) REVERT: L 86 MET cc_start: 0.8467 (mtt) cc_final: 0.7762 (mtt) REVERT: L 89 LYS cc_start: 0.9124 (mttt) cc_final: 0.8752 (mttt) REVERT: L 240 GLN cc_start: 0.8707 (mm-40) cc_final: 0.8131 (mp10) REVERT: L 552 TYR cc_start: 0.6012 (OUTLIER) cc_final: 0.5742 (m-80) REVERT: L 564 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.8250 (ptt-90) REVERT: L 847 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8369 (p) REVERT: L 988 LEU cc_start: 0.9143 (mp) cc_final: 0.8897 (mp) REVERT: R 52 SER cc_start: 0.8911 (m) cc_final: 0.8491 (t) REVERT: R 104 GLU cc_start: 0.8401 (pp20) cc_final: 0.8159 (pp20) REVERT: R 121 ASN cc_start: 0.8089 (m110) cc_final: 0.7655 (m110) REVERT: R 162 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7504 (mm-30) REVERT: R 203 ASP cc_start: 0.7942 (m-30) cc_final: 0.7328 (t0) REVERT: R 307 LYS cc_start: 0.8696 (mmmt) cc_final: 0.8187 (mtmm) REVERT: R 336 GLU cc_start: 0.8924 (tp30) cc_final: 0.8631 (tp30) REVERT: R 479 ASP cc_start: 0.8644 (p0) cc_final: 0.7930 (t0) REVERT: R 783 LYS cc_start: 0.8268 (mmpt) cc_final: 0.7650 (mmpt) REVERT: R 834 GLN cc_start: 0.7241 (mp10) cc_final: 0.6777 (mp10) REVERT: R 998 TYR cc_start: 0.8247 (m-80) cc_final: 0.7908 (m-10) REVERT: U 27 ASP cc_start: 0.8183 (t0) cc_final: 0.7831 (t0) REVERT: U 111 ASP cc_start: 0.7532 (p0) cc_final: 0.7168 (p0) REVERT: U 363 ASP cc_start: 0.8899 (t0) cc_final: 0.8570 (t0) REVERT: U 475 ASP cc_start: 0.8511 (t70) cc_final: 0.7793 (t0) REVERT: U 478 LYS cc_start: 0.8507 (tmtt) cc_final: 0.8227 (tmtt) REVERT: U 495 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8783 (tt) REVERT: U 516 ASP cc_start: 0.9314 (m-30) cc_final: 0.8961 (m-30) REVERT: U 586 LYS cc_start: 0.8670 (tppp) cc_final: 0.8470 (tppp) REVERT: U 602 MET cc_start: 0.9294 (mmm) cc_final: 0.8951 (tpp) REVERT: U 656 MET cc_start: 0.8925 (tpt) cc_final: 0.8577 (tpt) REVERT: U 660 TRP cc_start: 0.8729 (m100) cc_final: 0.8289 (m100) REVERT: U 695 LYS cc_start: 0.8898 (pptt) cc_final: 0.8568 (pttm) REVERT: U 696 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8443 (tt) REVERT: a 194 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8133 (mp) REVERT: a 275 GLN cc_start: 0.7947 (pm20) cc_final: 0.7662 (pm20) REVERT: a 294 SER cc_start: 0.8263 (t) cc_final: 0.8055 (t) REVERT: a 361 MET cc_start: 0.8623 (ttp) cc_final: 0.8347 (ttm) REVERT: a 369 ASN cc_start: 0.9014 (m-40) cc_final: 0.8750 (t0) REVERT: a 458 THR cc_start: 0.8883 (m) cc_final: 0.8620 (m) REVERT: a 513 GLU cc_start: 0.8840 (OUTLIER) cc_final: 0.7897 (mm-30) REVERT: a 787 GLN cc_start: 0.8612 (mm-40) cc_final: 0.8213 (mt0) REVERT: a 793 MET cc_start: 0.9423 (tpt) cc_final: 0.9169 (mmm) REVERT: a 981 ASP cc_start: 0.7914 (m-30) cc_final: 0.7373 (m-30) REVERT: a 1029 GLU cc_start: 0.8144 (tm-30) cc_final: 0.7940 (tm-30) REVERT: a 1100 MET cc_start: 0.7510 (mmm) cc_final: 0.7163 (mmm) REVERT: b 275 GLN cc_start: 0.8649 (mm110) cc_final: 0.8164 (pp30) REVERT: b 317 ASP cc_start: 0.8023 (p0) cc_final: 0.7777 (p0) REVERT: b 324 MET cc_start: 0.8006 (tpp) cc_final: 0.7592 (tpp) REVERT: b 921 ASP cc_start: 0.8896 (m-30) cc_final: 0.8648 (m-30) REVERT: b 1034 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7787 (mm-30) REVERT: b 1160 TRP cc_start: 0.9055 (t-100) cc_final: 0.8765 (t-100) REVERT: b 1244 GLN cc_start: 0.8476 (tm-30) cc_final: 0.8122 (tm-30) REVERT: c 329 GLU cc_start: 0.8167 (mp0) cc_final: 0.7649 (mp0) REVERT: c 353 MET cc_start: 0.8691 (mpp) cc_final: 0.8346 (mpp) REVERT: c 361 MET cc_start: 0.8916 (ttp) cc_final: 0.8600 (tmm) REVERT: c 435 ASP cc_start: 0.8621 (t0) cc_final: 0.8402 (t70) REVERT: c 478 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.7889 (pm20) REVERT: c 707 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8327 (mm-30) REVERT: c 770 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8115 (mm-30) REVERT: c 903 ASP cc_start: 0.8223 (t0) cc_final: 0.8013 (t0) REVERT: c 1141 MET cc_start: 0.8452 (mpp) cc_final: 0.8032 (mtm) REVERT: c 1147 MET cc_start: 0.7700 (ttm) cc_final: 0.7460 (ttm) REVERT: d 190 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8365 (mt) REVERT: d 361 MET cc_start: 0.8718 (ttp) cc_final: 0.8487 (ttt) REVERT: d 435 ASP cc_start: 0.8443 (t0) cc_final: 0.8083 (t70) REVERT: d 446 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6901 (mt-10) REVERT: d 632 LEU cc_start: 0.8993 (tp) cc_final: 0.8782 (tp) REVERT: d 650 MET cc_start: 0.8983 (mmm) cc_final: 0.8550 (tpp) REVERT: d 772 MET cc_start: 0.8870 (mtp) cc_final: 0.8271 (mtp) REVERT: d 806 MET cc_start: 0.8711 (OUTLIER) cc_final: 0.8478 (mtm) REVERT: d 1152 ASP cc_start: 0.8966 (t0) cc_final: 0.8726 (t0) REVERT: e 194 LEU cc_start: 0.9045 (tt) cc_final: 0.8727 (tt) REVERT: e 485 GLU cc_start: 0.8412 (tt0) cc_final: 0.8114 (tt0) REVERT: e 595 LEU cc_start: 0.9525 (mp) cc_final: 0.9248 (mt) REVERT: e 772 MET cc_start: 0.9182 (ttm) cc_final: 0.8982 (mtp) REVERT: e 956 ARG cc_start: 0.7828 (ttp-110) cc_final: 0.7539 (ttm110) REVERT: e 967 GLU cc_start: 0.8474 (tm-30) cc_final: 0.8178 (tm-30) REVERT: e 981 ASP cc_start: 0.7923 (m-30) cc_final: 0.7605 (m-30) REVERT: e 1045 ILE cc_start: 0.9627 (pt) cc_final: 0.9417 (pt) REVERT: e 1108 TRP cc_start: 0.9319 (m-10) cc_final: 0.8739 (m-10) outliers start: 631 outliers final: 483 residues processed: 2669 average time/residue: 1.2308 time to fit residues: 5907.9290 Evaluate side-chains 2653 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 515 poor density : 2138 time to evaluate : 12.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 2 residue 59 ILE Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 125 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 3 residue 86 ASN Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 47 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 662 ILE Chi-restraints excluded: chain A residue 718 GLN Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 746 GLN Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1068 ASP Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 513 GLU Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 640 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 908 MET Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1068 ASP Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 415 ASN Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 513 GLU Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 971 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 375 HIS Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 655 MET Chi-restraints excluded: chain D residue 676 SER Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 867 THR Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 661 THR Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 800 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 914 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 126 ASN Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 320 LYS Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 547 VAL Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 993 LEU Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 261 LEU Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 645 VAL Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 153 LEU Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1016 MET Chi-restraints excluded: chain K residue 1018 ILE Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 318 ILE Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 564 ARG Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 870 LEU Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 987 ASP Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain L residue 1019 MET Chi-restraints excluded: chain R residue 13 ILE Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 457 THR Chi-restraints excluded: chain R residue 521 VAL Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 619 PHE Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 829 VAL Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 1008 SER Chi-restraints excluded: chain R residue 1086 SER Chi-restraints excluded: chain R residue 1110 LEU Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 96 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 349 ASP Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 477 THR Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 194 LEU Chi-restraints excluded: chain a residue 243 LYS Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 640 THR Chi-restraints excluded: chain a residue 686 ARG Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 205 LEU Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 347 ARG Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 517 SER Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 858 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1175 ILE Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 505 MET Chi-restraints excluded: chain c residue 522 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 641 ASP Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 908 MET Chi-restraints excluded: chain c residue 934 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1243 THR Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain c residue 1253 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 491 VAL Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1117 MET Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1199 ILE Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1722 optimal weight: 9.9990 chunk 201 optimal weight: 0.9980 chunk 1017 optimal weight: 0.1980 chunk 1304 optimal weight: 9.9990 chunk 1010 optimal weight: 0.9990 chunk 1503 optimal weight: 7.9990 chunk 997 optimal weight: 8.9990 chunk 1779 optimal weight: 10.0000 chunk 1113 optimal weight: 9.9990 chunk 1084 optimal weight: 5.9990 chunk 821 optimal weight: 9.9990 overall best weight: 3.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 146 ASN A 340 ASN A 692 GLN ** A1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B1118 ASN ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1233 ASN C1244 GLN D 550 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 682 HIS ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS I 28 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 812 ASN K 108 HIS R 22 GLN ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 649 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 441 HIS a 550 GLN a 813 GLN b1255 ASN ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 731 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 375 HIS d 813 GLN d1205 ASN e 369 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.3414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 150155 Z= 0.237 Angle : 0.617 11.270 205135 Z= 0.306 Chirality : 0.044 0.301 23238 Planarity : 0.004 0.079 26511 Dihedral : 5.435 88.988 20635 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.76 % Favored : 94.19 % Rotamer: Outliers : 3.91 % Allowed : 14.53 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.06), residues: 18475 helix: 1.35 (0.07), residues: 6505 sheet: -0.82 (0.11), residues: 2140 loop : -1.55 (0.06), residues: 9830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP L 82 HIS 0.011 0.001 HIS K 108 PHE 0.022 0.001 PHE J 188 TYR 0.053 0.001 TYR K 31 ARG 0.014 0.000 ARG c 582 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2861 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 634 poor density : 2227 time to evaluate : 12.266 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 109 GLN cc_start: 0.8511 (tp40) cc_final: 0.7345 (tp-100) REVERT: 1 129 ASN cc_start: 0.8887 (t0) cc_final: 0.8438 (t0) REVERT: 2 63 GLN cc_start: 0.8742 (pt0) cc_final: 0.8431 (pt0) REVERT: 2 73 MET cc_start: 0.8320 (tpp) cc_final: 0.7923 (mmm) REVERT: 3 77 ASP cc_start: 0.8413 (p0) cc_final: 0.7839 (p0) REVERT: 3 78 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8525 (mp0) REVERT: 3 97 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7797 (tm-30) REVERT: 4 138 ASN cc_start: 0.7841 (t0) cc_final: 0.7613 (t0) REVERT: A 372 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8346 (mt) REVERT: A 380 GLN cc_start: 0.9139 (OUTLIER) cc_final: 0.8181 (tp-100) REVERT: A 466 MET cc_start: 0.9179 (tpt) cc_final: 0.8946 (tpt) REVERT: A 502 ASN cc_start: 0.8166 (t0) cc_final: 0.7505 (t0) REVERT: A 538 ASP cc_start: 0.8725 (t0) cc_final: 0.8244 (t0) REVERT: A 545 ARG cc_start: 0.8776 (tpp80) cc_final: 0.8238 (mmm160) REVERT: A 609 ASP cc_start: 0.8445 (t70) cc_final: 0.7692 (t0) REVERT: A 628 ASP cc_start: 0.8170 (m-30) cc_final: 0.7909 (m-30) REVERT: A 705 TRP cc_start: 0.8575 (t-100) cc_final: 0.8159 (t-100) REVERT: A 770 GLU cc_start: 0.8273 (tm-30) cc_final: 0.8014 (tm-30) REVERT: A 878 ASP cc_start: 0.7992 (t0) cc_final: 0.7438 (t0) REVERT: A 949 LEU cc_start: 0.9578 (OUTLIER) cc_final: 0.9368 (mt) REVERT: A 1042 ARG cc_start: 0.8517 (mtp85) cc_final: 0.7925 (ttt90) REVERT: B 186 CYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8538 (p) REVERT: B 435 ASP cc_start: 0.8976 (t0) cc_final: 0.8752 (t0) REVERT: B 464 ARG cc_start: 0.3903 (mmt180) cc_final: 0.3218 (mmt180) REVERT: B 650 MET cc_start: 0.8807 (mmm) cc_final: 0.8413 (mmm) REVERT: B 692 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8377 (pt0) REVERT: B 785 TRP cc_start: 0.8799 (m100) cc_final: 0.7606 (m100) REVERT: B 793 MET cc_start: 0.6757 (mmt) cc_final: 0.6332 (tmm) REVERT: B 839 ASP cc_start: 0.8474 (t0) cc_final: 0.7945 (t0) REVERT: B 851 ARG cc_start: 0.8538 (ptp90) cc_final: 0.7764 (ptp90) REVERT: B 1101 MET cc_start: 0.4970 (pmm) cc_final: 0.4700 (pmm) REVERT: B 1243 THR cc_start: 0.7958 (OUTLIER) cc_final: 0.7673 (p) REVERT: C 217 GLN cc_start: 0.7105 (OUTLIER) cc_final: 0.6791 (mp10) REVERT: C 413 THR cc_start: 0.8777 (p) cc_final: 0.8556 (p) REVERT: C 505 MET cc_start: 0.8584 (OUTLIER) cc_final: 0.7837 (mmt) REVERT: C 543 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8774 (tp) REVERT: C 651 THR cc_start: 0.8934 (m) cc_final: 0.8660 (m) REVERT: C 839 ASP cc_start: 0.8242 (t0) cc_final: 0.8020 (t70) REVERT: C 846 MET cc_start: 0.9210 (ppp) cc_final: 0.8986 (ppp) REVERT: C 877 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8958 (mt) REVERT: C 926 GLU cc_start: 0.8446 (tp30) cc_final: 0.8178 (tp30) REVERT: C 1152 ASP cc_start: 0.8558 (t0) cc_final: 0.8307 (t0) REVERT: D 319 ASP cc_start: 0.7971 (t0) cc_final: 0.7677 (t0) REVERT: D 550 GLN cc_start: 0.8005 (mt0) cc_final: 0.7791 (mt0) REVERT: D 558 ASN cc_start: 0.8875 (m110) cc_final: 0.8572 (m110) REVERT: D 632 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8689 (tt) REVERT: D 641 ASP cc_start: 0.8691 (t0) cc_final: 0.8473 (t0) REVERT: D 793 MET cc_start: 0.8312 (tpt) cc_final: 0.7613 (tpt) REVERT: D 878 ASP cc_start: 0.8070 (t0) cc_final: 0.7710 (t0) REVERT: D 926 GLU cc_start: 0.8250 (tp30) cc_final: 0.7955 (tp30) REVERT: D 931 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9203 (tp) REVERT: D 950 ASP cc_start: 0.8915 (m-30) cc_final: 0.8631 (m-30) REVERT: D 978 ASP cc_start: 0.7792 (t0) cc_final: 0.7567 (t0) REVERT: D 1147 MET cc_start: 0.8181 (tpt) cc_final: 0.7857 (tpt) REVERT: D 1169 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7539 (mm-30) REVERT: E 238 ASP cc_start: 0.8285 (t0) cc_final: 0.7907 (t0) REVERT: E 257 THR cc_start: 0.9240 (OUTLIER) cc_final: 0.8924 (p) REVERT: E 302 SER cc_start: 0.9533 (m) cc_final: 0.9280 (p) REVERT: E 313 ASN cc_start: 0.9051 (t0) cc_final: 0.8837 (t0) REVERT: E 411 MET cc_start: 0.8862 (ptm) cc_final: 0.8610 (ptm) REVERT: E 486 CYS cc_start: 0.8638 (m) cc_final: 0.8140 (m) REVERT: E 552 ASP cc_start: 0.8208 (m-30) cc_final: 0.7970 (m-30) REVERT: E 560 MET cc_start: 0.8132 (mpp) cc_final: 0.7917 (mpp) REVERT: E 769 CYS cc_start: 0.8043 (m) cc_final: 0.7561 (m) REVERT: E 770 GLU cc_start: 0.8553 (tm-30) cc_final: 0.8301 (tm-30) REVERT: E 800 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8709 (mp) REVERT: E 846 MET cc_start: 0.8924 (ppp) cc_final: 0.8509 (ptm) REVERT: E 880 ARG cc_start: 0.8544 (tmm-80) cc_final: 0.8253 (ttt-90) REVERT: E 895 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7962 (pt) REVERT: E 981 ASP cc_start: 0.8608 (p0) cc_final: 0.8263 (p0) REVERT: E 1014 GLU cc_start: 0.8406 (pt0) cc_final: 0.8015 (mm-30) REVERT: E 1029 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8083 (tm-30) REVERT: E 1249 GLU cc_start: 0.7794 (mp0) cc_final: 0.7579 (mp0) REVERT: E 1260 TYR cc_start: 0.9219 (m-80) cc_final: 0.8536 (m-80) REVERT: H 63 LEU cc_start: 0.9379 (pt) cc_final: 0.9115 (pp) REVERT: H 154 SER cc_start: 0.8724 (OUTLIER) cc_final: 0.8393 (p) REVERT: H 165 GLU cc_start: 0.8291 (tt0) cc_final: 0.7999 (tm-30) REVERT: H 209 ARG cc_start: 0.8565 (ttm-80) cc_final: 0.7906 (ttt180) REVERT: H 223 HIS cc_start: 0.9040 (OUTLIER) cc_final: 0.8086 (t70) REVERT: H 250 ASN cc_start: 0.7641 (OUTLIER) cc_final: 0.7242 (p0) REVERT: H 419 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8543 (pm20) REVERT: H 423 ARG cc_start: 0.8732 (ttt90) cc_final: 0.8281 (ttt90) REVERT: H 428 SER cc_start: 0.9105 (p) cc_final: 0.8625 (t) REVERT: H 534 MET cc_start: 0.9200 (mmm) cc_final: 0.8885 (mmm) REVERT: H 612 PHE cc_start: 0.9249 (p90) cc_final: 0.8806 (p90) REVERT: H 797 ASN cc_start: 0.8239 (t0) cc_final: 0.7617 (t0) REVERT: H 869 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7726 (pt0) REVERT: I 83 GLU cc_start: 0.8429 (pt0) cc_final: 0.8188 (tt0) REVERT: I 86 MET cc_start: 0.9121 (mmm) cc_final: 0.8533 (mmm) REVERT: I 175 MET cc_start: 0.8944 (mmp) cc_final: 0.8339 (mmm) REVERT: I 261 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8866 (mm) REVERT: I 320 LYS cc_start: 0.8849 (tptt) cc_final: 0.8592 (tppp) REVERT: I 420 LEU cc_start: 0.8903 (tp) cc_final: 0.8700 (tp) REVERT: I 500 ASN cc_start: 0.8052 (m-40) cc_final: 0.7593 (t0) REVERT: I 594 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9268 (tt) REVERT: I 614 MET cc_start: 0.8966 (tpp) cc_final: 0.8681 (tpp) REVERT: I 639 MET cc_start: 0.8885 (OUTLIER) cc_final: 0.8242 (ptt) REVERT: I 809 MET cc_start: 0.8521 (mmp) cc_final: 0.8243 (mmt) REVERT: I 810 MET cc_start: 0.8904 (mtp) cc_final: 0.8532 (tpp) REVERT: I 901 MET cc_start: 0.8474 (ppp) cc_final: 0.8024 (ppp) REVERT: I 934 ARG cc_start: 0.8418 (tpp-160) cc_final: 0.8216 (tpp-160) REVERT: I 954 PHE cc_start: 0.7862 (m-10) cc_final: 0.7661 (m-10) REVERT: I 963 MET cc_start: 0.7544 (ptm) cc_final: 0.6829 (ttp) REVERT: J 33 ASP cc_start: 0.8788 (m-30) cc_final: 0.8396 (m-30) REVERT: J 86 MET cc_start: 0.9054 (mmm) cc_final: 0.8414 (mpp) REVERT: J 94 LYS cc_start: 0.8868 (tttt) cc_final: 0.8039 (tptm) REVERT: J 142 MET cc_start: 0.7851 (ttm) cc_final: 0.7382 (ttt) REVERT: J 259 SER cc_start: 0.8598 (m) cc_final: 0.8358 (m) REVERT: J 480 ASP cc_start: 0.6890 (t0) cc_final: 0.6520 (t0) REVERT: J 583 ASP cc_start: 0.8156 (t70) cc_final: 0.7712 (t70) REVERT: J 650 GLU cc_start: 0.8505 (pp20) cc_final: 0.8101 (pp20) REVERT: J 868 LEU cc_start: 0.8133 (OUTLIER) cc_final: 0.7797 (pp) REVERT: K 44 ARG cc_start: 0.8589 (ttp80) cc_final: 0.8184 (ttt-90) REVERT: K 93 LEU cc_start: 0.9301 (tp) cc_final: 0.9092 (tp) REVERT: K 96 GLU cc_start: 0.8574 (tp30) cc_final: 0.8302 (tp30) REVERT: K 98 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8629 (mm) REVERT: K 283 TYR cc_start: 0.8192 (OUTLIER) cc_final: 0.5142 (m-80) REVERT: K 486 ASP cc_start: 0.8998 (m-30) cc_final: 0.8786 (m-30) REVERT: K 676 ASP cc_start: 0.8598 (m-30) cc_final: 0.8389 (m-30) REVERT: K 752 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7724 (pt) REVERT: K 884 ASP cc_start: 0.7906 (t0) cc_final: 0.7321 (t0) REVERT: K 889 MET cc_start: 0.8467 (mmm) cc_final: 0.8182 (mmp) REVERT: K 950 LYS cc_start: 0.9155 (tppt) cc_final: 0.8911 (tppt) REVERT: K 1019 MET cc_start: 0.8156 (ttm) cc_final: 0.7891 (ttp) REVERT: L 63 LEU cc_start: 0.9394 (OUTLIER) cc_final: 0.9165 (pp) REVERT: L 84 GLN cc_start: 0.8805 (tt0) cc_final: 0.8198 (tp-100) REVERT: L 85 PHE cc_start: 0.8137 (t80) cc_final: 0.7810 (t80) REVERT: L 86 MET cc_start: 0.8477 (mtt) cc_final: 0.8214 (mtt) REVERT: L 89 LYS cc_start: 0.9057 (mttt) cc_final: 0.8687 (mttt) REVERT: L 224 TYR cc_start: 0.9107 (OUTLIER) cc_final: 0.8672 (m-10) REVERT: L 240 GLN cc_start: 0.8691 (mm-40) cc_final: 0.8120 (mp10) REVERT: L 552 TYR cc_start: 0.6034 (OUTLIER) cc_final: 0.5702 (m-80) REVERT: L 614 MET cc_start: 0.8078 (tpp) cc_final: 0.7553 (tpp) REVERT: L 847 THR cc_start: 0.8886 (OUTLIER) cc_final: 0.8343 (p) REVERT: L 963 MET cc_start: 0.8008 (pmm) cc_final: 0.7575 (mtt) REVERT: L 988 LEU cc_start: 0.9146 (mp) cc_final: 0.8887 (mp) REVERT: R 52 SER cc_start: 0.8903 (m) cc_final: 0.8505 (t) REVERT: R 104 GLU cc_start: 0.8424 (pp20) cc_final: 0.8124 (pp20) REVERT: R 121 ASN cc_start: 0.8086 (m110) cc_final: 0.7652 (m110) REVERT: R 141 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7622 (mm-30) REVERT: R 162 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7369 (mm-30) REVERT: R 203 ASP cc_start: 0.7918 (m-30) cc_final: 0.7578 (t0) REVERT: R 307 LYS cc_start: 0.8724 (mmmt) cc_final: 0.8224 (mtmm) REVERT: R 336 GLU cc_start: 0.8934 (tp30) cc_final: 0.8540 (tm-30) REVERT: R 479 ASP cc_start: 0.8659 (p0) cc_final: 0.7903 (t0) REVERT: R 765 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7859 (mt-10) REVERT: R 783 LYS cc_start: 0.8275 (mmpt) cc_final: 0.7643 (mmpt) REVERT: R 834 GLN cc_start: 0.7252 (mp10) cc_final: 0.6824 (mp10) REVERT: R 998 TYR cc_start: 0.8247 (m-80) cc_final: 0.7934 (m-10) REVERT: R 1231 MET cc_start: 0.8997 (mmm) cc_final: 0.8792 (mmm) REVERT: U 27 ASP cc_start: 0.8199 (t0) cc_final: 0.7847 (t0) REVERT: U 61 ASP cc_start: 0.8230 (m-30) cc_final: 0.7886 (m-30) REVERT: U 111 ASP cc_start: 0.7533 (p0) cc_final: 0.7169 (p0) REVERT: U 363 ASP cc_start: 0.8848 (t0) cc_final: 0.8514 (t0) REVERT: U 475 ASP cc_start: 0.8535 (t70) cc_final: 0.7805 (t0) REVERT: U 478 LYS cc_start: 0.8513 (tmtt) cc_final: 0.8238 (tmtt) REVERT: U 495 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8782 (tt) REVERT: U 516 ASP cc_start: 0.9313 (m-30) cc_final: 0.8967 (m-30) REVERT: U 586 LYS cc_start: 0.8670 (tppp) cc_final: 0.8463 (tppp) REVERT: U 602 MET cc_start: 0.9325 (mmm) cc_final: 0.9032 (tpp) REVERT: U 656 MET cc_start: 0.8898 (tpt) cc_final: 0.8536 (tpt) REVERT: U 660 TRP cc_start: 0.8713 (m100) cc_final: 0.8275 (m100) REVERT: U 695 LYS cc_start: 0.8907 (pptt) cc_final: 0.8570 (pttm) REVERT: U 696 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8438 (tt) REVERT: a 275 GLN cc_start: 0.7923 (pm20) cc_final: 0.7608 (pm20) REVERT: a 361 MET cc_start: 0.8567 (ttp) cc_final: 0.8314 (ttm) REVERT: a 369 ASN cc_start: 0.8981 (m-40) cc_final: 0.8725 (t0) REVERT: a 458 THR cc_start: 0.8896 (m) cc_final: 0.8633 (m) REVERT: a 513 GLU cc_start: 0.8842 (OUTLIER) cc_final: 0.7904 (mm-30) REVERT: a 787 GLN cc_start: 0.8584 (mm-40) cc_final: 0.8059 (tt0) REVERT: a 793 MET cc_start: 0.9447 (tpt) cc_final: 0.9206 (mmm) REVERT: a 981 ASP cc_start: 0.7878 (m-30) cc_final: 0.7337 (m-30) REVERT: a 1029 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7945 (tm-30) REVERT: b 275 GLN cc_start: 0.8642 (mm110) cc_final: 0.8184 (pp30) REVERT: b 324 MET cc_start: 0.8009 (tpp) cc_final: 0.7606 (tpp) REVERT: b 601 ASN cc_start: 0.9032 (OUTLIER) cc_final: 0.8611 (p0) REVERT: b 616 ASP cc_start: 0.8288 (m-30) cc_final: 0.8051 (m-30) REVERT: b 656 MET cc_start: 0.9234 (tpp) cc_final: 0.8940 (tpp) REVERT: b 921 ASP cc_start: 0.8877 (m-30) cc_final: 0.8599 (m-30) REVERT: b 948 TYR cc_start: 0.7974 (m-80) cc_final: 0.7677 (m-80) REVERT: b 1118 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8301 (p0) REVERT: b 1244 GLN cc_start: 0.8469 (tm-30) cc_final: 0.8111 (tm-30) REVERT: c 353 MET cc_start: 0.8710 (mpp) cc_final: 0.8378 (mpp) REVERT: c 361 MET cc_start: 0.8926 (ttp) cc_final: 0.8625 (tmm) REVERT: c 435 ASP cc_start: 0.8614 (t0) cc_final: 0.8411 (t70) REVERT: c 478 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.7871 (pm20) REVERT: c 707 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8320 (mm-30) REVERT: c 770 GLU cc_start: 0.8472 (mm-30) cc_final: 0.8117 (mm-30) REVERT: c 1117 MET cc_start: 0.9052 (OUTLIER) cc_final: 0.8187 (mmt) REVERT: c 1141 MET cc_start: 0.8383 (mpp) cc_final: 0.7996 (mtm) REVERT: c 1147 MET cc_start: 0.7695 (ttm) cc_final: 0.7420 (ttm) REVERT: d 190 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8376 (mt) REVERT: d 317 ASP cc_start: 0.8744 (p0) cc_final: 0.8524 (p0) REVERT: d 435 ASP cc_start: 0.8445 (t0) cc_final: 0.8067 (t70) REVERT: d 446 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6918 (mt-10) REVERT: d 466 MET cc_start: 0.8142 (tmm) cc_final: 0.7572 (tmm) REVERT: d 533 GLN cc_start: 0.8897 (tm-30) cc_final: 0.8556 (pp30) REVERT: d 650 MET cc_start: 0.8969 (mmm) cc_final: 0.8539 (tpp) REVERT: d 772 MET cc_start: 0.8872 (mtp) cc_final: 0.8273 (mtp) REVERT: d 806 MET cc_start: 0.8762 (OUTLIER) cc_final: 0.8540 (mtm) REVERT: d 1152 ASP cc_start: 0.8952 (t0) cc_final: 0.8582 (t0) REVERT: e 194 LEU cc_start: 0.9050 (tt) cc_final: 0.8728 (tt) REVERT: e 485 GLU cc_start: 0.8399 (tt0) cc_final: 0.8097 (tt0) REVERT: e 595 LEU cc_start: 0.9525 (mp) cc_final: 0.9239 (mt) REVERT: e 772 MET cc_start: 0.9211 (ttm) cc_final: 0.9009 (mtp) REVERT: e 894 ASP cc_start: 0.8217 (p0) cc_final: 0.7895 (p0) REVERT: e 956 ARG cc_start: 0.7845 (ttp-110) cc_final: 0.7554 (ttm110) REVERT: e 967 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8181 (tm-30) REVERT: e 981 ASP cc_start: 0.7941 (m-30) cc_final: 0.7661 (m-30) REVERT: e 1045 ILE cc_start: 0.9640 (pt) cc_final: 0.9433 (pt) REVERT: e 1108 TRP cc_start: 0.9319 (m-10) cc_final: 0.8738 (m-10) outliers start: 634 outliers final: 513 residues processed: 2653 average time/residue: 1.2237 time to fit residues: 5743.2062 Evaluate side-chains 2696 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 552 poor density : 2144 time to evaluate : 11.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 2 residue 106 THR Chi-restraints excluded: chain 2 residue 125 THR Chi-restraints excluded: chain 2 residue 127 ILE Chi-restraints excluded: chain 3 residue 47 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 42 THR Chi-restraints excluded: chain 4 residue 47 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 312 SER Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 651 THR Chi-restraints excluded: chain A residue 662 ILE Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 746 GLN Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 949 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1068 ASP Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 513 GLU Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 550 GLN Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 562 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 640 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 908 MET Chi-restraints excluded: chain B residue 925 CYS Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1044 ASP Chi-restraints excluded: chain B residue 1064 ASP Chi-restraints excluded: chain B residue 1068 ASP Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 505 MET Chi-restraints excluded: chain C residue 513 GLU Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 877 LEU Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 971 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 375 HIS Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 655 MET Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 867 THR Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 800 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 895 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 914 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 1059 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 126 ASN Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 419 GLN Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 547 VAL Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 869 GLU Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 261 LEU Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 379 MET Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 552 TYR Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 153 LEU Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 318 ILE Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 552 TYR Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 987 ASP Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1016 MET Chi-restraints excluded: chain K residue 1018 ILE Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 165 GLU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 224 TYR Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 285 LEU Chi-restraints excluded: chain L residue 318 ILE Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 477 LYS Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 870 LEU Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain L residue 1019 MET Chi-restraints excluded: chain R residue 13 ILE Chi-restraints excluded: chain R residue 21 ASP Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 521 VAL Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 652 SER Chi-restraints excluded: chain R residue 688 SER Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 725 ILE Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 829 VAL Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 1086 SER Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 108 LEU Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 159 ASP Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 301 LEU Chi-restraints excluded: chain U residue 349 ASP Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 477 THR Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 558 ILE Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 243 LYS Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 346 VAL Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 640 THR Chi-restraints excluded: chain a residue 686 ARG Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 871 VAL Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 938 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1119 THR Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 205 LEU Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 517 SER Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 601 ASN Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 858 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1175 ILE Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 504 LEU Chi-restraints excluded: chain c residue 505 MET Chi-restraints excluded: chain c residue 522 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 578 LEU Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 641 ASP Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 908 MET Chi-restraints excluded: chain c residue 934 LEU Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 293 GLN Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 448 VAL Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 324 MET Chi-restraints excluded: chain e residue 369 ASN Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1199 ILE Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1100 optimal weight: 20.0000 chunk 710 optimal weight: 20.0000 chunk 1062 optimal weight: 0.0570 chunk 535 optimal weight: 3.9990 chunk 349 optimal weight: 2.9990 chunk 344 optimal weight: 4.9990 chunk 1131 optimal weight: 9.9990 chunk 1212 optimal weight: 0.9990 chunk 879 optimal weight: 7.9990 chunk 165 optimal weight: 4.9990 chunk 1398 optimal weight: 20.0000 overall best weight: 2.6106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 49 ASN ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 146 ASN A 313 ASN A 692 GLN A 718 GLN A1036 ASN B 184 HIS ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1123 ASN D 544 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1205 ASN ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 544 GLN ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS H 812 ASN I 28 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 147 ASN a 550 GLN b1255 ASN ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 731 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1197 GLN d1205 ASN e 369 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.3522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 150155 Z= 0.207 Angle : 0.608 11.654 205135 Z= 0.301 Chirality : 0.043 0.291 23238 Planarity : 0.004 0.079 26511 Dihedral : 5.315 82.722 20635 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.67 % Favored : 94.28 % Rotamer: Outliers : 3.80 % Allowed : 15.05 % Favored : 81.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.06), residues: 18475 helix: 1.40 (0.07), residues: 6515 sheet: -0.78 (0.11), residues: 2117 loop : -1.49 (0.06), residues: 9843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP L 82 HIS 0.008 0.001 HIS B 184 PHE 0.019 0.001 PHE J 85 TYR 0.038 0.001 TYR H 31 ARG 0.010 0.000 ARG c 582 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2886 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 615 poor density : 2271 time to evaluate : 12.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 109 GLN cc_start: 0.8506 (tp40) cc_final: 0.7355 (tp-100) REVERT: 2 63 GLN cc_start: 0.8720 (pt0) cc_final: 0.8403 (pt0) REVERT: 2 73 MET cc_start: 0.8277 (tpp) cc_final: 0.7865 (mmm) REVERT: 3 77 ASP cc_start: 0.8409 (p0) cc_final: 0.7837 (p0) REVERT: 3 78 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8535 (mp0) REVERT: 3 97 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7817 (tm-30) REVERT: 4 138 ASN cc_start: 0.7853 (t0) cc_final: 0.7632 (t0) REVERT: A 156 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8205 (mt-10) REVERT: A 372 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8388 (mt) REVERT: A 380 GLN cc_start: 0.9133 (OUTLIER) cc_final: 0.8185 (tp-100) REVERT: A 466 MET cc_start: 0.9143 (tpt) cc_final: 0.8938 (tpt) REVERT: A 502 ASN cc_start: 0.8161 (t0) cc_final: 0.7485 (t0) REVERT: A 538 ASP cc_start: 0.8718 (t0) cc_final: 0.8225 (t0) REVERT: A 545 ARG cc_start: 0.8776 (tpp80) cc_final: 0.8193 (mmm160) REVERT: A 609 ASP cc_start: 0.8349 (t70) cc_final: 0.7646 (t0) REVERT: A 628 ASP cc_start: 0.8160 (m-30) cc_final: 0.7898 (m-30) REVERT: A 705 TRP cc_start: 0.8563 (t-100) cc_final: 0.8152 (t-100) REVERT: A 718 GLN cc_start: 0.8214 (OUTLIER) cc_final: 0.7830 (pt0) REVERT: A 770 GLU cc_start: 0.8156 (tm-30) cc_final: 0.7850 (tm-30) REVERT: A 878 ASP cc_start: 0.7969 (t0) cc_final: 0.7406 (t0) REVERT: A 949 LEU cc_start: 0.9574 (OUTLIER) cc_final: 0.9368 (mt) REVERT: A 1042 ARG cc_start: 0.8498 (mtp85) cc_final: 0.7926 (ttt90) REVERT: B 186 CYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8521 (p) REVERT: B 267 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8977 (ptpp) REVERT: B 435 ASP cc_start: 0.8932 (t0) cc_final: 0.8728 (t0) REVERT: B 464 ARG cc_start: 0.3877 (mmt180) cc_final: 0.3172 (mmt180) REVERT: B 650 MET cc_start: 0.8794 (mmm) cc_final: 0.8416 (mmm) REVERT: B 692 GLN cc_start: 0.8660 (mm-40) cc_final: 0.8387 (pt0) REVERT: B 785 TRP cc_start: 0.8769 (m100) cc_final: 0.7507 (m100) REVERT: B 793 MET cc_start: 0.7143 (mmt) cc_final: 0.6636 (tmm) REVERT: B 839 ASP cc_start: 0.8464 (t0) cc_final: 0.7919 (t0) REVERT: B 851 ARG cc_start: 0.8535 (ptp90) cc_final: 0.7880 (ptp90) REVERT: B 1101 MET cc_start: 0.4897 (pmm) cc_final: 0.4681 (pmm) REVERT: B 1243 THR cc_start: 0.7957 (OUTLIER) cc_final: 0.7670 (p) REVERT: C 217 GLN cc_start: 0.7118 (OUTLIER) cc_final: 0.6810 (mp10) REVERT: C 222 GLU cc_start: 0.8677 (tp30) cc_final: 0.8336 (tp30) REVERT: C 413 THR cc_start: 0.8773 (p) cc_final: 0.8538 (p) REVERT: C 505 MET cc_start: 0.8542 (OUTLIER) cc_final: 0.7796 (mmt) REVERT: C 543 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8747 (tp) REVERT: C 651 THR cc_start: 0.8942 (m) cc_final: 0.8679 (m) REVERT: C 839 ASP cc_start: 0.8250 (t0) cc_final: 0.8042 (t70) REVERT: C 877 LEU cc_start: 0.9257 (mp) cc_final: 0.8972 (mt) REVERT: C 1152 ASP cc_start: 0.8565 (t0) cc_final: 0.8322 (t0) REVERT: D 319 ASP cc_start: 0.7974 (t0) cc_final: 0.7708 (t0) REVERT: D 513 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7171 (mt-10) REVERT: D 558 ASN cc_start: 0.8882 (m110) cc_final: 0.8575 (m110) REVERT: D 632 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8689 (tt) REVERT: D 641 ASP cc_start: 0.8672 (t0) cc_final: 0.8456 (t0) REVERT: D 711 ARG cc_start: 0.8832 (mmt180) cc_final: 0.8569 (mmt180) REVERT: D 718 GLN cc_start: 0.8129 (pm20) cc_final: 0.7442 (pm20) REVERT: D 878 ASP cc_start: 0.8041 (t0) cc_final: 0.7677 (t0) REVERT: D 926 GLU cc_start: 0.8142 (tp30) cc_final: 0.7878 (tp30) REVERT: D 931 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9193 (tp) REVERT: D 950 ASP cc_start: 0.8898 (m-30) cc_final: 0.8602 (m-30) REVERT: D 1147 MET cc_start: 0.8240 (tpt) cc_final: 0.7933 (tpt) REVERT: D 1169 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7595 (mm-30) REVERT: E 238 ASP cc_start: 0.8275 (t0) cc_final: 0.7932 (t0) REVERT: E 257 THR cc_start: 0.9245 (OUTLIER) cc_final: 0.8935 (p) REVERT: E 302 SER cc_start: 0.9535 (m) cc_final: 0.9283 (p) REVERT: E 313 ASN cc_start: 0.9040 (t0) cc_final: 0.8814 (t0) REVERT: E 411 MET cc_start: 0.8866 (ptm) cc_final: 0.8612 (ptm) REVERT: E 486 CYS cc_start: 0.8638 (m) cc_final: 0.8150 (m) REVERT: E 552 ASP cc_start: 0.8268 (m-30) cc_final: 0.8034 (m-30) REVERT: E 656 MET cc_start: 0.8598 (mtp) cc_final: 0.8339 (mtp) REVERT: E 769 CYS cc_start: 0.8039 (m) cc_final: 0.7596 (m) REVERT: E 770 GLU cc_start: 0.8520 (tm-30) cc_final: 0.8275 (tm-30) REVERT: E 800 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8494 (mp) REVERT: E 846 MET cc_start: 0.8965 (ppp) cc_final: 0.8564 (ptm) REVERT: E 880 ARG cc_start: 0.8533 (tmm-80) cc_final: 0.8293 (ttt-90) REVERT: E 895 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7769 (pt) REVERT: E 979 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.8827 (pp) REVERT: E 981 ASP cc_start: 0.8520 (p0) cc_final: 0.8166 (p0) REVERT: E 1014 GLU cc_start: 0.8428 (pt0) cc_final: 0.8017 (mm-30) REVERT: E 1029 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8123 (tm-30) REVERT: E 1249 GLU cc_start: 0.7725 (mp0) cc_final: 0.7508 (mp0) REVERT: H 59 LEU cc_start: 0.9070 (mt) cc_final: 0.8778 (mp) REVERT: H 154 SER cc_start: 0.8677 (OUTLIER) cc_final: 0.8347 (p) REVERT: H 209 ARG cc_start: 0.8554 (ttm-80) cc_final: 0.7906 (ttt180) REVERT: H 223 HIS cc_start: 0.8911 (OUTLIER) cc_final: 0.7914 (t70) REVERT: H 250 ASN cc_start: 0.7908 (OUTLIER) cc_final: 0.7484 (p0) REVERT: H 320 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.9079 (ttmm) REVERT: H 419 GLN cc_start: 0.8827 (OUTLIER) cc_final: 0.8507 (pm20) REVERT: H 423 ARG cc_start: 0.8710 (ttt90) cc_final: 0.8272 (ttt90) REVERT: H 428 SER cc_start: 0.9054 (p) cc_final: 0.8556 (t) REVERT: H 534 MET cc_start: 0.9187 (mmm) cc_final: 0.8875 (mmm) REVERT: H 612 PHE cc_start: 0.9268 (p90) cc_final: 0.8870 (p90) REVERT: H 797 ASN cc_start: 0.8279 (t0) cc_final: 0.7637 (t0) REVERT: H 810 MET cc_start: 0.8901 (mmm) cc_final: 0.8613 (mmt) REVERT: H 958 GLU cc_start: 0.8786 (pm20) cc_final: 0.8407 (pm20) REVERT: I 83 GLU cc_start: 0.8437 (pt0) cc_final: 0.8192 (tt0) REVERT: I 86 MET cc_start: 0.9118 (mmm) cc_final: 0.8540 (mmm) REVERT: I 175 MET cc_start: 0.8908 (mmp) cc_final: 0.8302 (mmm) REVERT: I 261 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8882 (mm) REVERT: I 500 ASN cc_start: 0.8033 (m-40) cc_final: 0.7590 (t0) REVERT: I 594 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9264 (tt) REVERT: I 614 MET cc_start: 0.8917 (tpp) cc_final: 0.8687 (tpp) REVERT: I 639 MET cc_start: 0.8886 (OUTLIER) cc_final: 0.8233 (ptt) REVERT: I 809 MET cc_start: 0.8514 (mmp) cc_final: 0.8274 (mmt) REVERT: I 901 MET cc_start: 0.8347 (ppp) cc_final: 0.7951 (ppp) REVERT: I 954 PHE cc_start: 0.7856 (m-10) cc_final: 0.7628 (m-10) REVERT: I 963 MET cc_start: 0.7512 (ptm) cc_final: 0.6835 (ttp) REVERT: J 33 ASP cc_start: 0.8884 (m-30) cc_final: 0.8439 (m-30) REVERT: J 86 MET cc_start: 0.9004 (mmm) cc_final: 0.8668 (tpp) REVERT: J 88 GLU cc_start: 0.8383 (pt0) cc_final: 0.8148 (pt0) REVERT: J 90 LEU cc_start: 0.9365 (mp) cc_final: 0.9007 (mm) REVERT: J 94 LYS cc_start: 0.8861 (tttt) cc_final: 0.8020 (tptm) REVERT: J 259 SER cc_start: 0.8562 (m) cc_final: 0.8352 (m) REVERT: J 480 ASP cc_start: 0.6786 (t0) cc_final: 0.6449 (t0) REVERT: J 583 ASP cc_start: 0.8194 (t70) cc_final: 0.7755 (t70) REVERT: J 650 GLU cc_start: 0.8472 (pp20) cc_final: 0.8066 (pp20) REVERT: J 868 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7773 (pp) REVERT: J 1019 MET cc_start: 0.8661 (ptm) cc_final: 0.8301 (tmm) REVERT: K 44 ARG cc_start: 0.8596 (ttp80) cc_final: 0.8179 (ttt-90) REVERT: K 93 LEU cc_start: 0.9297 (tp) cc_final: 0.9032 (tp) REVERT: K 96 GLU cc_start: 0.8567 (tp30) cc_final: 0.8275 (tp30) REVERT: K 98 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8663 (mm) REVERT: K 283 TYR cc_start: 0.8130 (OUTLIER) cc_final: 0.5075 (m-80) REVERT: K 486 ASP cc_start: 0.9005 (m-30) cc_final: 0.8783 (m-30) REVERT: K 676 ASP cc_start: 0.8586 (m-30) cc_final: 0.8370 (m-30) REVERT: K 745 GLU cc_start: 0.7718 (tp30) cc_final: 0.7425 (tp30) REVERT: K 752 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7734 (pt) REVERT: K 810 MET cc_start: 0.8801 (mtm) cc_final: 0.8407 (mtp) REVERT: K 884 ASP cc_start: 0.7898 (t0) cc_final: 0.7268 (t0) REVERT: K 1019 MET cc_start: 0.7971 (ttm) cc_final: 0.7404 (ttm) REVERT: L 63 LEU cc_start: 0.9394 (OUTLIER) cc_final: 0.9184 (pp) REVERT: L 84 GLN cc_start: 0.8817 (tt0) cc_final: 0.8197 (tp-100) REVERT: L 85 PHE cc_start: 0.8132 (t80) cc_final: 0.7802 (t80) REVERT: L 86 MET cc_start: 0.8487 (mtt) cc_final: 0.8281 (mtt) REVERT: L 89 LYS cc_start: 0.9056 (mttt) cc_final: 0.8691 (mttt) REVERT: L 95 TYR cc_start: 0.7979 (m-10) cc_final: 0.7766 (m-10) REVERT: L 224 TYR cc_start: 0.9091 (OUTLIER) cc_final: 0.8710 (m-10) REVERT: L 240 GLN cc_start: 0.8680 (mm-40) cc_final: 0.8117 (mp10) REVERT: L 477 LYS cc_start: 0.8887 (OUTLIER) cc_final: 0.8401 (ttmt) REVERT: L 552 TYR cc_start: 0.6043 (OUTLIER) cc_final: 0.5685 (m-80) REVERT: L 614 MET cc_start: 0.8038 (tpp) cc_final: 0.7629 (tpp) REVERT: L 847 THR cc_start: 0.8863 (OUTLIER) cc_final: 0.8292 (p) REVERT: L 963 MET cc_start: 0.8001 (pmm) cc_final: 0.7566 (mtt) REVERT: L 988 LEU cc_start: 0.9139 (mp) cc_final: 0.8877 (mp) REVERT: R 52 SER cc_start: 0.8844 (m) cc_final: 0.8503 (t) REVERT: R 104 GLU cc_start: 0.8466 (pp20) cc_final: 0.8185 (pp20) REVERT: R 121 ASN cc_start: 0.8075 (m110) cc_final: 0.7650 (m110) REVERT: R 162 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7561 (mm-30) REVERT: R 203 ASP cc_start: 0.7834 (m-30) cc_final: 0.7479 (t0) REVERT: R 239 LEU cc_start: 0.8597 (mt) cc_final: 0.8357 (mt) REVERT: R 307 LYS cc_start: 0.8753 (mmmt) cc_final: 0.8256 (mtmm) REVERT: R 336 GLU cc_start: 0.8937 (tp30) cc_final: 0.8629 (tp30) REVERT: R 479 ASP cc_start: 0.8613 (p0) cc_final: 0.7829 (t0) REVERT: R 783 LYS cc_start: 0.8386 (mmpt) cc_final: 0.7745 (mmpt) REVERT: R 834 GLN cc_start: 0.7220 (mp10) cc_final: 0.6788 (mp10) REVERT: R 998 TYR cc_start: 0.8346 (m-80) cc_final: 0.7964 (m-10) REVERT: U 27 ASP cc_start: 0.8208 (t0) cc_final: 0.7856 (t0) REVERT: U 111 ASP cc_start: 0.7495 (p0) cc_final: 0.7192 (p0) REVERT: U 301 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8473 (tt) REVERT: U 363 ASP cc_start: 0.8827 (t0) cc_final: 0.8504 (t0) REVERT: U 475 ASP cc_start: 0.8540 (t70) cc_final: 0.7804 (t0) REVERT: U 478 LYS cc_start: 0.8546 (tmtt) cc_final: 0.8285 (tmtt) REVERT: U 495 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8775 (tt) REVERT: U 516 ASP cc_start: 0.9313 (m-30) cc_final: 0.8958 (m-30) REVERT: U 602 MET cc_start: 0.9308 (mmm) cc_final: 0.9089 (tpp) REVERT: U 660 TRP cc_start: 0.8684 (m100) cc_final: 0.8256 (m100) REVERT: U 670 THR cc_start: 0.7978 (t) cc_final: 0.7696 (t) REVERT: U 695 LYS cc_start: 0.8887 (pptt) cc_final: 0.8570 (pttp) REVERT: U 696 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8418 (tt) REVERT: a 194 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8120 (mp) REVERT: a 353 MET cc_start: 0.8747 (mmt) cc_final: 0.8534 (mmp) REVERT: a 361 MET cc_start: 0.8619 (ttp) cc_final: 0.8390 (ttm) REVERT: a 369 ASN cc_start: 0.8899 (m-40) cc_final: 0.8615 (t0) REVERT: a 458 THR cc_start: 0.8861 (m) cc_final: 0.8607 (m) REVERT: a 513 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.7883 (mm-30) REVERT: a 787 GLN cc_start: 0.8539 (mm-40) cc_final: 0.8021 (tt0) REVERT: a 793 MET cc_start: 0.9444 (tpt) cc_final: 0.9207 (mmm) REVERT: a 806 MET cc_start: 0.8521 (mtp) cc_final: 0.8016 (mtp) REVERT: a 981 ASP cc_start: 0.7873 (m-30) cc_final: 0.7335 (m-30) REVERT: a 1029 GLU cc_start: 0.8162 (tm-30) cc_final: 0.7936 (tm-30) REVERT: b 275 GLN cc_start: 0.8641 (mm110) cc_final: 0.8179 (pp30) REVERT: b 324 MET cc_start: 0.8010 (tpp) cc_final: 0.7575 (tpp) REVERT: b 329 GLU cc_start: 0.8336 (mm-30) cc_final: 0.8102 (mm-30) REVERT: b 616 ASP cc_start: 0.8349 (m-30) cc_final: 0.8100 (m-30) REVERT: b 948 TYR cc_start: 0.8040 (m-80) cc_final: 0.7765 (m-80) REVERT: b 1118 ASN cc_start: 0.8470 (OUTLIER) cc_final: 0.7881 (p0) REVERT: b 1244 GLN cc_start: 0.8469 (tm-30) cc_final: 0.8104 (tm-30) REVERT: c 353 MET cc_start: 0.8679 (mpp) cc_final: 0.8379 (mpp) REVERT: c 478 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7857 (pm20) REVERT: c 707 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8290 (mm-30) REVERT: c 770 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8111 (mm-30) REVERT: c 1108 TRP cc_start: 0.9278 (m-10) cc_final: 0.9069 (m-10) REVERT: c 1117 MET cc_start: 0.9050 (OUTLIER) cc_final: 0.8762 (mmm) REVERT: c 1141 MET cc_start: 0.8404 (mpp) cc_final: 0.7974 (mtm) REVERT: c 1147 MET cc_start: 0.7594 (ttm) cc_final: 0.7231 (ttm) REVERT: d 190 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8338 (mt) REVERT: d 197 ASP cc_start: 0.8948 (OUTLIER) cc_final: 0.8264 (t0) REVERT: d 248 LEU cc_start: 0.9117 (tp) cc_final: 0.8809 (mt) REVERT: d 317 ASP cc_start: 0.8574 (p0) cc_final: 0.8361 (p0) REVERT: d 361 MET cc_start: 0.8747 (ttp) cc_final: 0.8545 (ttt) REVERT: d 435 ASP cc_start: 0.8439 (t0) cc_final: 0.8064 (t70) REVERT: d 446 GLU cc_start: 0.7281 (mt-10) cc_final: 0.6918 (mt-10) REVERT: d 533 GLN cc_start: 0.8882 (tm-30) cc_final: 0.8576 (pp30) REVERT: d 650 MET cc_start: 0.8935 (mmm) cc_final: 0.8502 (tpp) REVERT: d 772 MET cc_start: 0.8889 (mtp) cc_final: 0.8285 (mtp) REVERT: d 793 MET cc_start: 0.8709 (tpt) cc_final: 0.8476 (tpt) REVERT: d 806 MET cc_start: 0.8746 (OUTLIER) cc_final: 0.8544 (mtm) REVERT: d 1152 ASP cc_start: 0.8942 (t0) cc_final: 0.8685 (t0) REVERT: d 1206 ASP cc_start: 0.8045 (t0) cc_final: 0.7585 (t0) REVERT: e 194 LEU cc_start: 0.9041 (tt) cc_final: 0.8721 (tt) REVERT: e 353 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8392 (mmm) REVERT: e 485 GLU cc_start: 0.8386 (tt0) cc_final: 0.8102 (tt0) REVERT: e 595 LEU cc_start: 0.9510 (mp) cc_final: 0.9217 (mt) REVERT: e 772 MET cc_start: 0.9191 (ttm) cc_final: 0.8973 (mtp) REVERT: e 894 ASP cc_start: 0.8165 (p0) cc_final: 0.7861 (p0) REVERT: e 956 ARG cc_start: 0.7845 (ttp-110) cc_final: 0.7538 (ttm110) REVERT: e 967 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8131 (tm-30) REVERT: e 981 ASP cc_start: 0.7937 (m-30) cc_final: 0.7664 (m-30) REVERT: e 1108 TRP cc_start: 0.9311 (m-10) cc_final: 0.8730 (m-10) REVERT: e 1169 GLU cc_start: 0.8347 (mm-30) cc_final: 0.7829 (mm-30) outliers start: 615 outliers final: 482 residues processed: 2670 average time/residue: 1.1544 time to fit residues: 5540.3388 Evaluate side-chains 2684 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 528 poor density : 2156 time to evaluate : 12.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 1 residue 165 HIS Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 2 residue 125 THR Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 42 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 252 THR Chi-restraints excluded: chain A residue 312 SER Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 380 GLN Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 525 ILE Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 662 ILE Chi-restraints excluded: chain A residue 718 GLN Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 949 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 410 ARG Chi-restraints excluded: chain B residue 492 THR Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 640 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 895 LEU Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1044 ASP Chi-restraints excluded: chain B residue 1064 ASP Chi-restraints excluded: chain B residue 1068 ASP Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 505 MET Chi-restraints excluded: chain C residue 513 GLU Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 587 ASP Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 687 CYS Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 841 ASP Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 971 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 221 THR Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 655 MET Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 727 PHE Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 867 THR Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 562 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 758 THR Chi-restraints excluded: chain E residue 800 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 895 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 925 CYS Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 1059 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 320 LYS Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 419 GLN Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 547 VAL Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 67 VAL Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 261 LEU Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 379 MET Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 639 MET Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 645 VAL Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 640 LEU Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 552 TYR Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 706 ILE Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 847 THR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 921 VAL Chi-restraints excluded: chain K residue 987 ASP Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1016 MET Chi-restraints excluded: chain K residue 1018 ILE Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 224 TYR Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 318 ILE Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 477 LYS Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 870 LEU Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 922 LEU Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain L residue 1019 MET Chi-restraints excluded: chain R residue 13 ILE Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 725 ILE Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 829 VAL Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 159 ASP Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 301 LEU Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 477 THR Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 558 ILE Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 194 LEU Chi-restraints excluded: chain a residue 243 LYS Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 284 THR Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 393 SER Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 457 LEU Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 686 ARG Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 871 VAL Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 205 LEU Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 313 ASN Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 347 ARG Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 423 VAL Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 517 SER Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 739 LEU Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 858 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1246 GLN Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 448 VAL Chi-restraints excluded: chain d residue 491 VAL Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 806 MET Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 281 LEU Chi-restraints excluded: chain e residue 353 MET Chi-restraints excluded: chain e residue 366 VAL Chi-restraints excluded: chain e residue 369 ASN Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 800 LEU Chi-restraints excluded: chain e residue 817 VAL Chi-restraints excluded: chain e residue 886 LEU Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1618 optimal weight: 9.9990 chunk 1704 optimal weight: 3.9990 chunk 1555 optimal weight: 0.0270 chunk 1658 optimal weight: 1.9990 chunk 997 optimal weight: 0.4980 chunk 722 optimal weight: 6.9990 chunk 1301 optimal weight: 20.0000 chunk 508 optimal weight: 8.9990 chunk 1498 optimal weight: 6.9990 chunk 1568 optimal weight: 2.9990 chunk 1652 optimal weight: 2.9990 overall best weight: 1.7044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 49 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 146 ASN 4 146 ASN A 313 ASN A 718 GLN A1036 ASN A1123 ASN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B 527 ASN ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 275 GLN ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 550 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1205 ASN ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS I 28 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 290 GLN ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 649 GLN ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 488 HIS a 550 GLN ** b 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1255 ASN c 731 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1205 ASN ** e 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e1255 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.3593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 150155 Z= 0.173 Angle : 0.607 15.493 205135 Z= 0.298 Chirality : 0.043 0.284 23238 Planarity : 0.004 0.076 26511 Dihedral : 5.200 74.000 20635 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 10.18 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.45 % Favored : 94.51 % Rotamer: Outliers : 3.43 % Allowed : 15.77 % Favored : 80.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.06), residues: 18475 helix: 1.45 (0.07), residues: 6520 sheet: -0.64 (0.11), residues: 2082 loop : -1.45 (0.06), residues: 9873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP L 82 HIS 0.008 0.001 HIS B 184 PHE 0.020 0.001 PHE H 716 TYR 0.039 0.001 TYR K 31 ARG 0.010 0.000 ARG E1079 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2843 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 556 poor density : 2287 time to evaluate : 12.127 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 109 GLN cc_start: 0.8484 (tp40) cc_final: 0.7373 (tp-100) REVERT: 2 63 GLN cc_start: 0.8641 (pt0) cc_final: 0.8329 (pt0) REVERT: 2 73 MET cc_start: 0.8274 (tpp) cc_final: 0.7876 (mmm) REVERT: 3 77 ASP cc_start: 0.8403 (p0) cc_final: 0.7860 (p0) REVERT: 3 78 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8562 (mp0) REVERT: 3 97 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7794 (tm-30) REVERT: 3 101 GLU cc_start: 0.8386 (tt0) cc_final: 0.8061 (tt0) REVERT: A 156 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8214 (mt-10) REVERT: A 313 ASN cc_start: 0.9092 (OUTLIER) cc_final: 0.8890 (m-40) REVERT: A 317 ASP cc_start: 0.8208 (t0) cc_final: 0.7791 (t0) REVERT: A 372 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8363 (mt) REVERT: A 466 MET cc_start: 0.9133 (tpt) cc_final: 0.8933 (tpt) REVERT: A 502 ASN cc_start: 0.8156 (t0) cc_final: 0.7465 (t0) REVERT: A 538 ASP cc_start: 0.8703 (t0) cc_final: 0.8221 (t0) REVERT: A 545 ARG cc_start: 0.8777 (tpp80) cc_final: 0.8190 (mmm160) REVERT: A 609 ASP cc_start: 0.8267 (t70) cc_final: 0.7663 (t70) REVERT: A 628 ASP cc_start: 0.8151 (m-30) cc_final: 0.7886 (m-30) REVERT: A 705 TRP cc_start: 0.8487 (t-100) cc_final: 0.8079 (t-100) REVERT: A 718 GLN cc_start: 0.8135 (OUTLIER) cc_final: 0.7704 (pt0) REVERT: A 770 GLU cc_start: 0.8213 (tm-30) cc_final: 0.7968 (tm-30) REVERT: A 878 ASP cc_start: 0.7919 (t0) cc_final: 0.7378 (t0) REVERT: A 949 LEU cc_start: 0.9569 (OUTLIER) cc_final: 0.9369 (mt) REVERT: A 1042 ARG cc_start: 0.8509 (mtp85) cc_final: 0.7914 (ttt90) REVERT: A 1079 ARG cc_start: 0.7797 (tpm170) cc_final: 0.7419 (tpm170) REVERT: B 186 CYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8505 (p) REVERT: B 267 LYS cc_start: 0.9233 (OUTLIER) cc_final: 0.8954 (ptpp) REVERT: B 464 ARG cc_start: 0.3827 (mmt180) cc_final: 0.3124 (mmt180) REVERT: B 650 MET cc_start: 0.8755 (mmm) cc_final: 0.8394 (mmm) REVERT: B 692 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8385 (pt0) REVERT: B 759 ASN cc_start: 0.7524 (OUTLIER) cc_final: 0.7217 (p0) REVERT: B 785 TRP cc_start: 0.8759 (m100) cc_final: 0.7580 (m100) REVERT: B 793 MET cc_start: 0.7080 (mmt) cc_final: 0.6605 (tmm) REVERT: B 809 MET cc_start: 0.8824 (ttp) cc_final: 0.8624 (ttp) REVERT: B 839 ASP cc_start: 0.8440 (t0) cc_final: 0.7857 (t0) REVERT: B 851 ARG cc_start: 0.8605 (ptp90) cc_final: 0.8377 (ptp90) REVERT: B 1101 MET cc_start: 0.4823 (pmm) cc_final: 0.4612 (pmm) REVERT: B 1243 THR cc_start: 0.7934 (OUTLIER) cc_final: 0.7662 (p) REVERT: C 217 GLN cc_start: 0.7116 (OUTLIER) cc_final: 0.6820 (mp10) REVERT: C 413 THR cc_start: 0.8776 (p) cc_final: 0.8556 (p) REVERT: C 505 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.7762 (mmt) REVERT: C 543 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8740 (tp) REVERT: C 651 THR cc_start: 0.8905 (m) cc_final: 0.8638 (m) REVERT: C 776 VAL cc_start: 0.8770 (t) cc_final: 0.8545 (p) REVERT: C 839 ASP cc_start: 0.8259 (t0) cc_final: 0.7978 (t0) REVERT: C 877 LEU cc_start: 0.9217 (mp) cc_final: 0.8975 (mt) REVERT: C 1152 ASP cc_start: 0.8572 (t0) cc_final: 0.8322 (t0) REVERT: D 319 ASP cc_start: 0.7926 (t0) cc_final: 0.7678 (t0) REVERT: D 513 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.7164 (mt-10) REVERT: D 558 ASN cc_start: 0.8727 (m110) cc_final: 0.8391 (m110) REVERT: D 632 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8548 (tt) REVERT: D 641 ASP cc_start: 0.8656 (t0) cc_final: 0.8431 (t0) REVERT: D 711 ARG cc_start: 0.8827 (mmt180) cc_final: 0.8558 (mmt180) REVERT: D 718 GLN cc_start: 0.8094 (pm20) cc_final: 0.7430 (pm20) REVERT: D 793 MET cc_start: 0.8386 (tpt) cc_final: 0.7983 (tpt) REVERT: D 867 THR cc_start: 0.9388 (OUTLIER) cc_final: 0.8725 (p) REVERT: D 878 ASP cc_start: 0.7952 (t0) cc_final: 0.7536 (t0) REVERT: D 926 GLU cc_start: 0.8101 (tp30) cc_final: 0.7843 (tp30) REVERT: D 931 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9185 (tp) REVERT: D 1147 MET cc_start: 0.8068 (tpt) cc_final: 0.7725 (tpt) REVERT: E 257 THR cc_start: 0.9235 (OUTLIER) cc_final: 0.8928 (p) REVERT: E 302 SER cc_start: 0.9521 (m) cc_final: 0.9280 (p) REVERT: E 313 ASN cc_start: 0.9021 (t0) cc_final: 0.8786 (t0) REVERT: E 411 MET cc_start: 0.8869 (ptm) cc_final: 0.8617 (ptm) REVERT: E 486 CYS cc_start: 0.8648 (m) cc_final: 0.8134 (m) REVERT: E 552 ASP cc_start: 0.8245 (OUTLIER) cc_final: 0.8024 (m-30) REVERT: E 656 MET cc_start: 0.8611 (mtp) cc_final: 0.8257 (mtp) REVERT: E 769 CYS cc_start: 0.8042 (m) cc_final: 0.7596 (m) REVERT: E 770 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8276 (tm-30) REVERT: E 846 MET cc_start: 0.8956 (ppp) cc_final: 0.8543 (ptm) REVERT: E 895 LEU cc_start: 0.8146 (OUTLIER) cc_final: 0.7759 (pt) REVERT: E 979 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8703 (pp) REVERT: E 981 ASP cc_start: 0.8555 (p0) cc_final: 0.8243 (p0) REVERT: E 1014 GLU cc_start: 0.8380 (pt0) cc_final: 0.8008 (mm-30) REVERT: E 1029 GLU cc_start: 0.8630 (tm-30) cc_final: 0.8063 (tm-30) REVERT: E 1040 ILE cc_start: 0.9240 (mm) cc_final: 0.8935 (mm) REVERT: E 1260 TYR cc_start: 0.9185 (m-80) cc_final: 0.8538 (m-80) REVERT: H 59 LEU cc_start: 0.9042 (mt) cc_final: 0.8705 (mp) REVERT: H 154 SER cc_start: 0.8662 (OUTLIER) cc_final: 0.8319 (p) REVERT: H 223 HIS cc_start: 0.8791 (OUTLIER) cc_final: 0.8029 (t70) REVERT: H 250 ASN cc_start: 0.7921 (OUTLIER) cc_final: 0.7428 (p0) REVERT: H 320 LYS cc_start: 0.9342 (OUTLIER) cc_final: 0.9076 (ttmm) REVERT: H 349 ARG cc_start: 0.4231 (mtt180) cc_final: 0.3968 (mtt-85) REVERT: H 419 GLN cc_start: 0.8800 (OUTLIER) cc_final: 0.8467 (pm20) REVERT: H 428 SER cc_start: 0.9089 (p) cc_final: 0.8605 (t) REVERT: H 534 MET cc_start: 0.9186 (mmm) cc_final: 0.8866 (mmm) REVERT: H 612 PHE cc_start: 0.9238 (p90) cc_final: 0.8890 (p90) REVERT: H 797 ASN cc_start: 0.8293 (t0) cc_final: 0.7654 (t0) REVERT: H 810 MET cc_start: 0.8856 (mmm) cc_final: 0.8592 (mmm) REVERT: H 869 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7675 (pt0) REVERT: H 958 GLU cc_start: 0.8750 (pm20) cc_final: 0.8402 (pm20) REVERT: I 83 GLU cc_start: 0.8422 (pt0) cc_final: 0.8170 (tt0) REVERT: I 86 MET cc_start: 0.9117 (mmm) cc_final: 0.8545 (mmm) REVERT: I 175 MET cc_start: 0.8944 (mmp) cc_final: 0.8323 (mmm) REVERT: I 325 ARG cc_start: 0.7811 (ptt-90) cc_final: 0.7468 (ptt-90) REVERT: I 500 ASN cc_start: 0.7969 (m-40) cc_final: 0.7523 (t0) REVERT: I 594 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9226 (tt) REVERT: I 639 MET cc_start: 0.8880 (ptp) cc_final: 0.8227 (ptt) REVERT: I 809 MET cc_start: 0.8524 (mmp) cc_final: 0.8242 (mmt) REVERT: I 810 MET cc_start: 0.8920 (mtp) cc_final: 0.8644 (tpp) REVERT: I 870 LEU cc_start: 0.8192 (pt) cc_final: 0.7882 (pt) REVERT: I 901 MET cc_start: 0.8377 (ppp) cc_final: 0.7957 (ppp) REVERT: I 954 PHE cc_start: 0.7856 (m-10) cc_final: 0.7640 (m-10) REVERT: J 33 ASP cc_start: 0.8852 (m-30) cc_final: 0.8367 (m-30) REVERT: J 86 MET cc_start: 0.8983 (mmm) cc_final: 0.8662 (tpp) REVERT: J 88 GLU cc_start: 0.8332 (pt0) cc_final: 0.8101 (pt0) REVERT: J 90 LEU cc_start: 0.9328 (mp) cc_final: 0.9028 (mm) REVERT: J 94 LYS cc_start: 0.8828 (tttt) cc_final: 0.8000 (tptm) REVERT: J 259 SER cc_start: 0.8505 (m) cc_final: 0.8247 (m) REVERT: J 480 ASP cc_start: 0.6761 (t0) cc_final: 0.6491 (t0) REVERT: J 583 ASP cc_start: 0.8212 (t70) cc_final: 0.7753 (t70) REVERT: J 650 GLU cc_start: 0.8438 (pp20) cc_final: 0.8020 (pp20) REVERT: J 868 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7818 (pp) REVERT: J 1019 MET cc_start: 0.8606 (ptm) cc_final: 0.8370 (tmm) REVERT: K 44 ARG cc_start: 0.8579 (ttp80) cc_final: 0.8167 (ttt-90) REVERT: K 93 LEU cc_start: 0.9249 (tp) cc_final: 0.8964 (tp) REVERT: K 96 GLU cc_start: 0.8550 (tp30) cc_final: 0.8282 (tp30) REVERT: K 98 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8628 (mm) REVERT: K 283 TYR cc_start: 0.8066 (OUTLIER) cc_final: 0.5061 (m-80) REVERT: K 486 ASP cc_start: 0.9000 (m-30) cc_final: 0.8759 (m-30) REVERT: K 635 VAL cc_start: 0.9085 (t) cc_final: 0.8769 (p) REVERT: K 676 ASP cc_start: 0.8564 (m-30) cc_final: 0.8344 (m-30) REVERT: K 745 GLU cc_start: 0.7713 (tp30) cc_final: 0.7416 (tp30) REVERT: K 752 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7730 (pt) REVERT: K 810 MET cc_start: 0.8769 (mtm) cc_final: 0.8369 (mtp) REVERT: K 884 ASP cc_start: 0.7907 (t0) cc_final: 0.7316 (t0) REVERT: K 1019 MET cc_start: 0.7991 (ttm) cc_final: 0.7731 (ttp) REVERT: L 63 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9164 (pp) REVERT: L 84 GLN cc_start: 0.8808 (tt0) cc_final: 0.8170 (tp-100) REVERT: L 86 MET cc_start: 0.8545 (mtt) cc_final: 0.8327 (mtt) REVERT: L 95 TYR cc_start: 0.7883 (m-10) cc_final: 0.7670 (m-10) REVERT: L 224 TYR cc_start: 0.9069 (OUTLIER) cc_final: 0.8788 (m-10) REVERT: L 240 GLN cc_start: 0.8574 (mm-40) cc_final: 0.8022 (mp10) REVERT: L 477 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8346 (ttmt) REVERT: L 552 TYR cc_start: 0.6078 (OUTLIER) cc_final: 0.5701 (m-80) REVERT: L 614 MET cc_start: 0.7894 (tpp) cc_final: 0.7609 (tpp) REVERT: L 650 GLU cc_start: 0.8617 (pp20) cc_final: 0.8272 (pp20) REVERT: L 847 THR cc_start: 0.8832 (OUTLIER) cc_final: 0.8254 (p) REVERT: L 963 MET cc_start: 0.8163 (pmm) cc_final: 0.7546 (mtt) REVERT: L 988 LEU cc_start: 0.9118 (mp) cc_final: 0.8848 (mp) REVERT: R 52 SER cc_start: 0.8825 (m) cc_final: 0.8505 (t) REVERT: R 104 GLU cc_start: 0.8474 (pp20) cc_final: 0.8202 (pp20) REVERT: R 121 ASN cc_start: 0.8071 (m110) cc_final: 0.7640 (m110) REVERT: R 162 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7625 (mm-30) REVERT: R 203 ASP cc_start: 0.7809 (m-30) cc_final: 0.7454 (t0) REVERT: R 239 LEU cc_start: 0.8581 (mt) cc_final: 0.8341 (mt) REVERT: R 307 LYS cc_start: 0.8753 (mmmt) cc_final: 0.8278 (mtmm) REVERT: R 336 GLU cc_start: 0.8921 (tp30) cc_final: 0.8607 (tp30) REVERT: R 479 ASP cc_start: 0.8605 (p0) cc_final: 0.7836 (t0) REVERT: R 783 LYS cc_start: 0.8366 (mmpt) cc_final: 0.7709 (mmpt) REVERT: R 834 GLN cc_start: 0.7147 (mp10) cc_final: 0.6738 (mp10) REVERT: R 941 LYS cc_start: 0.7606 (mmmt) cc_final: 0.7221 (mmtm) REVERT: R 998 TYR cc_start: 0.8330 (m-80) cc_final: 0.7979 (m-10) REVERT: U 27 ASP cc_start: 0.8236 (t0) cc_final: 0.7896 (t0) REVERT: U 111 ASP cc_start: 0.7503 (p0) cc_final: 0.7178 (p0) REVERT: U 301 LEU cc_start: 0.8667 (tp) cc_final: 0.8443 (tt) REVERT: U 346 MET cc_start: 0.7974 (tpp) cc_final: 0.7284 (tpt) REVERT: U 363 ASP cc_start: 0.8810 (t0) cc_final: 0.8477 (t0) REVERT: U 475 ASP cc_start: 0.8540 (t70) cc_final: 0.7801 (t0) REVERT: U 478 LYS cc_start: 0.8512 (tmtt) cc_final: 0.8284 (tmtt) REVERT: U 495 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8764 (tt) REVERT: U 516 ASP cc_start: 0.9302 (m-30) cc_final: 0.8947 (m-30) REVERT: U 602 MET cc_start: 0.9300 (mmm) cc_final: 0.9096 (tpp) REVERT: U 656 MET cc_start: 0.8864 (tpt) cc_final: 0.8548 (tpt) REVERT: U 660 TRP cc_start: 0.8659 (m100) cc_final: 0.8229 (m100) REVERT: U 670 THR cc_start: 0.7941 (t) cc_final: 0.7676 (t) REVERT: U 695 LYS cc_start: 0.8891 (pptt) cc_final: 0.8553 (pttp) REVERT: U 696 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8398 (tt) REVERT: a 194 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8121 (mp) REVERT: a 361 MET cc_start: 0.8580 (ttp) cc_final: 0.8359 (ttm) REVERT: a 505 MET cc_start: 0.8775 (mtm) cc_final: 0.8519 (mtt) REVERT: a 513 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.7913 (mm-30) REVERT: a 787 GLN cc_start: 0.8563 (mm-40) cc_final: 0.8029 (tt0) REVERT: a 793 MET cc_start: 0.9454 (tpt) cc_final: 0.9237 (mmm) REVERT: a 981 ASP cc_start: 0.7885 (m-30) cc_final: 0.7380 (m-30) REVERT: b 275 GLN cc_start: 0.8638 (mm110) cc_final: 0.8174 (pp30) REVERT: b 601 ASN cc_start: 0.9010 (OUTLIER) cc_final: 0.8610 (p0) REVERT: b 616 ASP cc_start: 0.8287 (m-30) cc_final: 0.8049 (m-30) REVERT: b 656 MET cc_start: 0.9221 (tpp) cc_final: 0.8995 (tpp) REVERT: b 921 ASP cc_start: 0.8603 (m-30) cc_final: 0.8356 (m-30) REVERT: b 948 TYR cc_start: 0.8090 (m-80) cc_final: 0.7835 (m-80) REVERT: b 1118 ASN cc_start: 0.8447 (OUTLIER) cc_final: 0.7979 (p0) REVERT: b 1244 GLN cc_start: 0.8457 (tm-30) cc_final: 0.8128 (tm-30) REVERT: c 353 MET cc_start: 0.8657 (mpp) cc_final: 0.8378 (mpp) REVERT: c 478 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.7869 (pm20) REVERT: c 632 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9307 (tp) REVERT: c 707 GLU cc_start: 0.8519 (mm-30) cc_final: 0.8273 (mm-30) REVERT: c 770 GLU cc_start: 0.8458 (mm-30) cc_final: 0.8107 (mm-30) REVERT: c 1108 TRP cc_start: 0.9269 (m-10) cc_final: 0.9044 (m-10) REVERT: c 1117 MET cc_start: 0.9038 (OUTLIER) cc_final: 0.8745 (mmm) REVERT: c 1141 MET cc_start: 0.8398 (mpp) cc_final: 0.7912 (mtm) REVERT: c 1147 MET cc_start: 0.7608 (ttm) cc_final: 0.7396 (ttm) REVERT: d 190 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8374 (mt) REVERT: d 197 ASP cc_start: 0.8931 (OUTLIER) cc_final: 0.8254 (t0) REVERT: d 248 LEU cc_start: 0.9129 (tp) cc_final: 0.8873 (mt) REVERT: d 435 ASP cc_start: 0.8431 (t0) cc_final: 0.8055 (t70) REVERT: d 439 MET cc_start: 0.8626 (ptp) cc_final: 0.7735 (ptp) REVERT: d 444 MET cc_start: 0.3368 (mmt) cc_final: 0.2854 (mmt) REVERT: d 446 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6772 (mt-10) REVERT: d 533 GLN cc_start: 0.8868 (tm-30) cc_final: 0.8578 (pp30) REVERT: d 636 LEU cc_start: 0.9308 (mt) cc_final: 0.9050 (mt) REVERT: d 650 MET cc_start: 0.8906 (mmm) cc_final: 0.8489 (tpp) REVERT: d 772 MET cc_start: 0.8853 (mtp) cc_final: 0.8310 (mtp) REVERT: d 1152 ASP cc_start: 0.8918 (t0) cc_final: 0.8686 (t0) REVERT: d 1206 ASP cc_start: 0.8042 (t0) cc_final: 0.7577 (t0) REVERT: e 194 LEU cc_start: 0.9027 (tt) cc_final: 0.8703 (tt) REVERT: e 353 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8386 (mmm) REVERT: e 772 MET cc_start: 0.9182 (ttm) cc_final: 0.8943 (mtp) REVERT: e 894 ASP cc_start: 0.8031 (p0) cc_final: 0.7689 (p0) REVERT: e 956 ARG cc_start: 0.7832 (ttp-110) cc_final: 0.7517 (ttm110) REVERT: e 967 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8166 (tm-30) REVERT: e 981 ASP cc_start: 0.7928 (m-30) cc_final: 0.7663 (m-30) REVERT: e 1108 TRP cc_start: 0.9301 (m-10) cc_final: 0.8724 (m-10) REVERT: e 1169 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7774 (mm-30) outliers start: 556 outliers final: 438 residues processed: 2652 average time/residue: 1.2199 time to fit residues: 5845.4379 Evaluate side-chains 2682 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 485 poor density : 2197 time to evaluate : 10.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 1 residue 165 HIS Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 4 residue 42 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 252 THR Chi-restraints excluded: chain A residue 312 SER Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain A residue 718 GLN Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 949 LEU Chi-restraints excluded: chain A residue 1036 ASN Chi-restraints excluded: chain A residue 1123 ASN Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 410 ARG Chi-restraints excluded: chain B residue 547 SER Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 584 SER Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 759 ASN Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1044 ASP Chi-restraints excluded: chain B residue 1064 ASP Chi-restraints excluded: chain B residue 1068 ASP Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 505 MET Chi-restraints excluded: chain C residue 523 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 587 ASP Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 975 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 375 HIS Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 655 MET Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 867 THR Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 304 ILE Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 552 ASP Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 895 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 223 HIS Chi-restraints excluded: chain H residue 224 TYR Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 320 LYS Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 419 GLN Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 547 VAL Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 869 GLU Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 179 SER Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 379 MET Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 645 VAL Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 708 ILE Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1001 LEU Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 252 THR Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 594 LEU Chi-restraints excluded: chain J residue 640 LEU Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 901 MET Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 995 LEU Chi-restraints excluded: chain J residue 1000 THR Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 242 VAL Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 283 TYR Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 552 TYR Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 921 VAL Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 987 ASP Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1016 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 193 SER Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 224 TYR Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 477 LYS Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 870 LEU Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 901 MET Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain R residue 13 ILE Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 1008 SER Chi-restraints excluded: chain R residue 1163 MET Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 159 ASP Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 477 THR Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 558 ILE Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 597 CYS Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 194 LEU Chi-restraints excluded: chain a residue 244 THR Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 305 VAL Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 352 LEU Chi-restraints excluded: chain a residue 429 ASN Chi-restraints excluded: chain a residue 457 LEU Chi-restraints excluded: chain a residue 486 CYS Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 686 ARG Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 871 VAL Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 938 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 332 ILE Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 601 ASN Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 491 VAL Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 578 LEU Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1243 THR Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 448 VAL Chi-restraints excluded: chain d residue 491 VAL Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain d residue 1272 MET Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 281 LEU Chi-restraints excluded: chain e residue 324 MET Chi-restraints excluded: chain e residue 353 MET Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 505 MET Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 650 MET Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1191 SER Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1088 optimal weight: 8.9990 chunk 1753 optimal weight: 0.9980 chunk 1070 optimal weight: 20.0000 chunk 831 optimal weight: 2.9990 chunk 1218 optimal weight: 9.9990 chunk 1839 optimal weight: 10.0000 chunk 1692 optimal weight: 0.6980 chunk 1464 optimal weight: 3.9990 chunk 152 optimal weight: 1.9990 chunk 1131 optimal weight: 10.0000 chunk 897 optimal weight: 0.9980 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 49 ASN 1 93 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 380 GLN ** A 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 692 GLN A 718 GLN A1036 ASN A1123 ASN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B 421 ASN ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 550 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1205 ASN ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1002 GLN ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS I 28 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 GLN ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 147 ASN a 369 ASN a 550 GLN ** b 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1116 GLN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1255 ASN c 731 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1205 ASN ** e 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 369 ASN e 704 GLN e 774 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.3656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 150155 Z= 0.169 Angle : 0.610 13.133 205135 Z= 0.299 Chirality : 0.043 0.283 23238 Planarity : 0.004 0.074 26511 Dihedral : 5.108 67.499 20635 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.41 % Favored : 94.54 % Rotamer: Outliers : 3.14 % Allowed : 16.25 % Favored : 80.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.39 (0.06), residues: 18475 helix: 1.48 (0.07), residues: 6519 sheet: -0.70 (0.11), residues: 2147 loop : -1.42 (0.06), residues: 9809 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP L 82 HIS 0.009 0.001 HIS B 184 PHE 0.024 0.001 PHE L 85 TYR 0.038 0.001 TYR K 31 ARG 0.015 0.000 ARG E1079 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36950 Ramachandran restraints generated. 18475 Oldfield, 0 Emsley, 18475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2796 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 509 poor density : 2287 time to evaluate : 12.159 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 109 GLN cc_start: 0.8483 (tp40) cc_final: 0.7396 (tp-100) REVERT: 2 63 GLN cc_start: 0.8604 (pt0) cc_final: 0.8291 (pt0) REVERT: 2 73 MET cc_start: 0.8289 (tpp) cc_final: 0.7875 (mmm) REVERT: 3 77 ASP cc_start: 0.8396 (p0) cc_final: 0.7858 (p0) REVERT: 3 78 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8561 (mp0) REVERT: 3 97 GLU cc_start: 0.8177 (tm-30) cc_final: 0.7856 (tm-30) REVERT: 3 101 GLU cc_start: 0.8347 (tt0) cc_final: 0.8088 (tt0) REVERT: 5 83 LYS cc_start: 0.8645 (tppp) cc_final: 0.8366 (tppt) REVERT: A 156 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8211 (mt-10) REVERT: A 317 ASP cc_start: 0.8276 (t0) cc_final: 0.7865 (t0) REVERT: A 372 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8357 (mt) REVERT: A 538 ASP cc_start: 0.8694 (t0) cc_final: 0.8207 (t0) REVERT: A 545 ARG cc_start: 0.8774 (tpp80) cc_final: 0.8177 (mmm160) REVERT: A 609 ASP cc_start: 0.8241 (t70) cc_final: 0.7635 (t70) REVERT: A 628 ASP cc_start: 0.8149 (m-30) cc_final: 0.7869 (m-30) REVERT: A 705 TRP cc_start: 0.8489 (t-100) cc_final: 0.8077 (t-100) REVERT: A 770 GLU cc_start: 0.8257 (tm-30) cc_final: 0.8008 (tm-30) REVERT: A 878 ASP cc_start: 0.7891 (t0) cc_final: 0.7340 (t0) REVERT: A 1042 ARG cc_start: 0.8483 (mtp85) cc_final: 0.7885 (ttt90) REVERT: A 1079 ARG cc_start: 0.7859 (OUTLIER) cc_final: 0.7519 (tpm170) REVERT: B 186 CYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8475 (p) REVERT: B 267 LYS cc_start: 0.9221 (OUTLIER) cc_final: 0.8941 (ptpp) REVERT: B 464 ARG cc_start: 0.3809 (mmt180) cc_final: 0.3113 (mmt180) REVERT: B 650 MET cc_start: 0.8755 (mmm) cc_final: 0.8400 (mmm) REVERT: B 692 GLN cc_start: 0.8647 (mm-40) cc_final: 0.8389 (pt0) REVERT: B 719 ILE cc_start: 0.9259 (tt) cc_final: 0.8895 (pt) REVERT: B 785 TRP cc_start: 0.8727 (m100) cc_final: 0.7564 (m100) REVERT: B 793 MET cc_start: 0.7055 (mmt) cc_final: 0.6761 (tmm) REVERT: B 839 ASP cc_start: 0.8499 (t0) cc_final: 0.7910 (t0) REVERT: B 851 ARG cc_start: 0.8598 (ptp90) cc_final: 0.8359 (ptp90) REVERT: B 1022 ASP cc_start: 0.7966 (t70) cc_final: 0.7550 (t0) REVERT: B 1243 THR cc_start: 0.7927 (OUTLIER) cc_final: 0.7655 (p) REVERT: C 217 GLN cc_start: 0.7124 (OUTLIER) cc_final: 0.6824 (mp10) REVERT: C 413 THR cc_start: 0.8759 (p) cc_final: 0.8539 (p) REVERT: C 505 MET cc_start: 0.8461 (OUTLIER) cc_final: 0.7680 (mmt) REVERT: C 543 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8743 (tp) REVERT: C 651 THR cc_start: 0.8829 (m) cc_final: 0.8577 (m) REVERT: C 839 ASP cc_start: 0.8205 (t0) cc_final: 0.7965 (t0) REVERT: C 877 LEU cc_start: 0.9193 (mp) cc_final: 0.8958 (mt) REVERT: C 1152 ASP cc_start: 0.8582 (t0) cc_final: 0.8337 (t0) REVERT: D 319 ASP cc_start: 0.7900 (t0) cc_final: 0.7673 (t0) REVERT: D 513 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7229 (mt-10) REVERT: D 558 ASN cc_start: 0.8915 (m110) cc_final: 0.8633 (m110) REVERT: D 565 GLU cc_start: 0.8228 (pt0) cc_final: 0.8014 (pt0) REVERT: D 632 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8549 (tt) REVERT: D 641 ASP cc_start: 0.8646 (t0) cc_final: 0.8425 (t0) REVERT: D 711 ARG cc_start: 0.8820 (mmt180) cc_final: 0.8544 (mmt180) REVERT: D 718 GLN cc_start: 0.8084 (pm20) cc_final: 0.7426 (pm20) REVERT: D 878 ASP cc_start: 0.7926 (t0) cc_final: 0.7525 (t0) REVERT: D 931 LEU cc_start: 0.9432 (OUTLIER) cc_final: 0.9210 (tp) REVERT: D 1147 MET cc_start: 0.8073 (tpt) cc_final: 0.7728 (tpt) REVERT: E 236 SER cc_start: 0.9057 (p) cc_final: 0.8857 (p) REVERT: E 257 THR cc_start: 0.9228 (OUTLIER) cc_final: 0.8927 (p) REVERT: E 302 SER cc_start: 0.9520 (m) cc_final: 0.9280 (p) REVERT: E 313 ASN cc_start: 0.9007 (t0) cc_final: 0.8767 (t0) REVERT: E 411 MET cc_start: 0.8876 (ptm) cc_final: 0.8629 (ptm) REVERT: E 486 CYS cc_start: 0.8660 (m) cc_final: 0.8147 (m) REVERT: E 552 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.8064 (m-30) REVERT: E 656 MET cc_start: 0.8546 (mtp) cc_final: 0.8282 (mtp) REVERT: E 769 CYS cc_start: 0.8046 (m) cc_final: 0.7567 (m) REVERT: E 770 GLU cc_start: 0.8525 (tm-30) cc_final: 0.8282 (tm-30) REVERT: E 895 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7772 (pt) REVERT: E 979 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8686 (pp) REVERT: E 981 ASP cc_start: 0.8505 (p0) cc_final: 0.8202 (p0) REVERT: E 1014 GLU cc_start: 0.8382 (pt0) cc_final: 0.8011 (mm-30) REVERT: E 1029 GLU cc_start: 0.8619 (tm-30) cc_final: 0.8042 (tm-30) REVERT: E 1040 ILE cc_start: 0.9204 (mm) cc_final: 0.8897 (mm) REVERT: E 1260 TYR cc_start: 0.9186 (m-80) cc_final: 0.8548 (m-80) REVERT: H 8 ARG cc_start: 0.6617 (pmt-80) cc_final: 0.6361 (pmt-80) REVERT: H 59 LEU cc_start: 0.9046 (mt) cc_final: 0.8693 (mp) REVERT: H 154 SER cc_start: 0.8616 (OUTLIER) cc_final: 0.8294 (p) REVERT: H 165 GLU cc_start: 0.7652 (tm-30) cc_final: 0.7306 (tm-30) REVERT: H 209 ARG cc_start: 0.8807 (tpp80) cc_final: 0.8540 (tpp80) REVERT: H 250 ASN cc_start: 0.7908 (OUTLIER) cc_final: 0.7347 (p0) REVERT: H 320 LYS cc_start: 0.9340 (OUTLIER) cc_final: 0.9075 (ttmm) REVERT: H 349 ARG cc_start: 0.4243 (mtt180) cc_final: 0.3931 (mtt-85) REVERT: H 419 GLN cc_start: 0.8775 (OUTLIER) cc_final: 0.8453 (pm20) REVERT: H 428 SER cc_start: 0.9073 (p) cc_final: 0.8542 (t) REVERT: H 534 MET cc_start: 0.9188 (mmm) cc_final: 0.8863 (mmm) REVERT: H 612 PHE cc_start: 0.9242 (p90) cc_final: 0.8940 (p90) REVERT: H 797 ASN cc_start: 0.8307 (t0) cc_final: 0.7672 (t0) REVERT: H 869 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.7634 (pt0) REVERT: H 958 GLU cc_start: 0.8800 (pm20) cc_final: 0.8392 (pm20) REVERT: H 1019 MET cc_start: 0.8081 (mtp) cc_final: 0.7651 (mmm) REVERT: I 32 SER cc_start: 0.8831 (m) cc_final: 0.8419 (p) REVERT: I 83 GLU cc_start: 0.8424 (pt0) cc_final: 0.8162 (tt0) REVERT: I 86 MET cc_start: 0.9121 (mmm) cc_final: 0.8549 (mmm) REVERT: I 175 MET cc_start: 0.8954 (mmp) cc_final: 0.8127 (mmm) REVERT: I 325 ARG cc_start: 0.7813 (ptt-90) cc_final: 0.7442 (ptt-90) REVERT: I 348 GLU cc_start: 0.5961 (tt0) cc_final: 0.5699 (tt0) REVERT: I 420 LEU cc_start: 0.9012 (tp) cc_final: 0.8745 (tp) REVERT: I 500 ASN cc_start: 0.7887 (m-40) cc_final: 0.7452 (t0) REVERT: I 594 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9222 (tt) REVERT: I 639 MET cc_start: 0.8878 (ptp) cc_final: 0.8221 (ptt) REVERT: I 809 MET cc_start: 0.8521 (mmp) cc_final: 0.8253 (mmt) REVERT: I 810 MET cc_start: 0.8909 (mtp) cc_final: 0.8557 (tpp) REVERT: I 901 MET cc_start: 0.8431 (ppp) cc_final: 0.7972 (ppp) REVERT: I 954 PHE cc_start: 0.7845 (m-10) cc_final: 0.7627 (m-10) REVERT: J 33 ASP cc_start: 0.8817 (m-30) cc_final: 0.8328 (m-30) REVERT: J 86 MET cc_start: 0.8961 (mmm) cc_final: 0.8638 (tpp) REVERT: J 88 GLU cc_start: 0.8306 (pt0) cc_final: 0.8084 (pt0) REVERT: J 90 LEU cc_start: 0.9292 (mp) cc_final: 0.9039 (mm) REVERT: J 94 LYS cc_start: 0.8809 (tttt) cc_final: 0.8047 (tptm) REVERT: J 258 GLU cc_start: 0.8762 (tp30) cc_final: 0.8558 (tp30) REVERT: J 259 SER cc_start: 0.8430 (m) cc_final: 0.8192 (m) REVERT: J 480 ASP cc_start: 0.6851 (t0) cc_final: 0.6605 (t0) REVERT: J 562 LEU cc_start: 0.7839 (mp) cc_final: 0.7604 (mp) REVERT: J 583 ASP cc_start: 0.8204 (t70) cc_final: 0.7756 (t70) REVERT: J 650 GLU cc_start: 0.8413 (pp20) cc_final: 0.7989 (pp20) REVERT: J 868 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7782 (pp) REVERT: K 44 ARG cc_start: 0.8568 (ttp80) cc_final: 0.8158 (ttt-90) REVERT: K 93 LEU cc_start: 0.9241 (tp) cc_final: 0.8981 (tp) REVERT: K 96 GLU cc_start: 0.8544 (tp30) cc_final: 0.8281 (tp30) REVERT: K 98 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8615 (mm) REVERT: K 486 ASP cc_start: 0.9004 (m-30) cc_final: 0.8741 (m-30) REVERT: K 635 VAL cc_start: 0.9036 (t) cc_final: 0.8733 (p) REVERT: K 676 ASP cc_start: 0.8563 (m-30) cc_final: 0.8349 (m-30) REVERT: K 745 GLU cc_start: 0.7679 (tp30) cc_final: 0.7374 (tp30) REVERT: K 752 LEU cc_start: 0.8117 (OUTLIER) cc_final: 0.7886 (pt) REVERT: K 810 MET cc_start: 0.8761 (mtm) cc_final: 0.8355 (mtp) REVERT: K 884 ASP cc_start: 0.7911 (t0) cc_final: 0.7315 (t0) REVERT: K 1019 MET cc_start: 0.7942 (ttm) cc_final: 0.7679 (ttp) REVERT: L 63 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9079 (pp) REVERT: L 84 GLN cc_start: 0.8803 (tt0) cc_final: 0.8184 (tp-100) REVERT: L 86 MET cc_start: 0.8514 (mtt) cc_final: 0.8304 (mtt) REVERT: L 89 LYS cc_start: 0.8984 (mttt) cc_final: 0.8669 (mtmt) REVERT: L 95 TYR cc_start: 0.7846 (m-10) cc_final: 0.7634 (m-10) REVERT: L 200 TYR cc_start: 0.8909 (m-80) cc_final: 0.8497 (m-80) REVERT: L 224 TYR cc_start: 0.9027 (OUTLIER) cc_final: 0.8739 (m-10) REVERT: L 240 GLN cc_start: 0.8553 (mm-40) cc_final: 0.7996 (mp10) REVERT: L 241 MET cc_start: 0.8766 (ttp) cc_final: 0.8522 (ttt) REVERT: L 477 LYS cc_start: 0.8785 (OUTLIER) cc_final: 0.8280 (ttmt) REVERT: L 552 TYR cc_start: 0.6110 (OUTLIER) cc_final: 0.5724 (m-80) REVERT: L 650 GLU cc_start: 0.8588 (pp20) cc_final: 0.8245 (pp20) REVERT: L 847 THR cc_start: 0.8815 (OUTLIER) cc_final: 0.8600 (t) REVERT: L 963 MET cc_start: 0.8073 (pmm) cc_final: 0.7495 (mtt) REVERT: L 988 LEU cc_start: 0.9113 (mp) cc_final: 0.8842 (mp) REVERT: R 21 ASP cc_start: 0.8984 (p0) cc_final: 0.7739 (t0) REVERT: R 52 SER cc_start: 0.8812 (m) cc_final: 0.8503 (t) REVERT: R 104 GLU cc_start: 0.8483 (pp20) cc_final: 0.8216 (pp20) REVERT: R 121 ASN cc_start: 0.8068 (m110) cc_final: 0.7674 (m-40) REVERT: R 162 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7553 (mm-30) REVERT: R 203 ASP cc_start: 0.7794 (m-30) cc_final: 0.7444 (t0) REVERT: R 307 LYS cc_start: 0.8821 (mmmt) cc_final: 0.8330 (mtmm) REVERT: R 336 GLU cc_start: 0.8921 (tp30) cc_final: 0.8581 (tp30) REVERT: R 479 ASP cc_start: 0.8601 (p0) cc_final: 0.7848 (t0) REVERT: R 480 PHE cc_start: 0.8456 (m-10) cc_final: 0.8214 (m-10) REVERT: R 529 MET cc_start: 0.7611 (ptp) cc_final: 0.6963 (pmm) REVERT: R 783 LYS cc_start: 0.8454 (mmpt) cc_final: 0.7812 (mmpt) REVERT: R 834 GLN cc_start: 0.7135 (mp10) cc_final: 0.6728 (mp10) REVERT: R 941 LYS cc_start: 0.7583 (mmmt) cc_final: 0.7207 (mmtm) REVERT: R 980 GLN cc_start: 0.8627 (tp40) cc_final: 0.8337 (tp-100) REVERT: R 998 TYR cc_start: 0.8419 (m-80) cc_final: 0.8046 (m-10) REVERT: R 1231 MET cc_start: 0.8887 (mmm) cc_final: 0.8685 (mmm) REVERT: U 27 ASP cc_start: 0.8248 (t0) cc_final: 0.7894 (t0) REVERT: U 111 ASP cc_start: 0.7501 (p0) cc_final: 0.7176 (p0) REVERT: U 301 LEU cc_start: 0.8619 (tp) cc_final: 0.8395 (tt) REVERT: U 346 MET cc_start: 0.7997 (tpp) cc_final: 0.7301 (tpt) REVERT: U 363 ASP cc_start: 0.8796 (t0) cc_final: 0.8464 (t0) REVERT: U 475 ASP cc_start: 0.8611 (t70) cc_final: 0.7854 (t0) REVERT: U 478 LYS cc_start: 0.8526 (tmtt) cc_final: 0.8302 (tmtt) REVERT: U 495 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8748 (tt) REVERT: U 516 ASP cc_start: 0.9281 (m-30) cc_final: 0.8927 (m-30) REVERT: U 602 MET cc_start: 0.9296 (mmm) cc_final: 0.9090 (tpp) REVERT: U 656 MET cc_start: 0.8836 (tpt) cc_final: 0.8519 (tpt) REVERT: U 660 TRP cc_start: 0.8643 (m100) cc_final: 0.8214 (m100) REVERT: U 670 THR cc_start: 0.7928 (t) cc_final: 0.7683 (t) REVERT: U 695 LYS cc_start: 0.8884 (pptt) cc_final: 0.8539 (pttp) REVERT: U 696 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8386 (tt) REVERT: a 194 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.8089 (mp) REVERT: a 361 MET cc_start: 0.8576 (ttp) cc_final: 0.8363 (ttm) REVERT: a 513 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.7917 (mm-30) REVERT: a 787 GLN cc_start: 0.8562 (mm-40) cc_final: 0.8103 (mt0) REVERT: a 793 MET cc_start: 0.9470 (tpt) cc_final: 0.9262 (mmm) REVERT: a 981 ASP cc_start: 0.7887 (m-30) cc_final: 0.7388 (m-30) REVERT: b 275 GLN cc_start: 0.8635 (mm110) cc_final: 0.8168 (pp30) REVERT: b 601 ASN cc_start: 0.9009 (OUTLIER) cc_final: 0.8612 (p0) REVERT: b 616 ASP cc_start: 0.8286 (m-30) cc_final: 0.7976 (m-30) REVERT: b 656 MET cc_start: 0.9208 (tpp) cc_final: 0.8974 (tpp) REVERT: b 664 MET cc_start: 0.6474 (mmm) cc_final: 0.6198 (mmm) REVERT: b 921 ASP cc_start: 0.8599 (m-30) cc_final: 0.8367 (m-30) REVERT: b 948 TYR cc_start: 0.8217 (m-80) cc_final: 0.7993 (m-80) REVERT: b 1118 ASN cc_start: 0.8422 (OUTLIER) cc_final: 0.7954 (p0) REVERT: b 1244 GLN cc_start: 0.8398 (tm-30) cc_final: 0.8104 (tm-30) REVERT: c 353 MET cc_start: 0.8656 (mpp) cc_final: 0.8397 (mpp) REVERT: c 478 GLU cc_start: 0.8288 (OUTLIER) cc_final: 0.7848 (pm20) REVERT: c 632 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9295 (tp) REVERT: c 707 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8258 (mm-30) REVERT: c 770 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8110 (mm-30) REVERT: c 809 MET cc_start: 0.8355 (ttm) cc_final: 0.8143 (ttm) REVERT: c 1108 TRP cc_start: 0.9264 (m-10) cc_final: 0.9033 (m-10) REVERT: c 1117 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8720 (mmm) REVERT: c 1147 MET cc_start: 0.7580 (ttm) cc_final: 0.7367 (ttm) REVERT: d 190 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8377 (mt) REVERT: d 197 ASP cc_start: 0.8926 (OUTLIER) cc_final: 0.8256 (t0) REVERT: d 248 LEU cc_start: 0.9104 (tp) cc_final: 0.8863 (mt) REVERT: d 435 ASP cc_start: 0.8433 (t0) cc_final: 0.8057 (t70) REVERT: d 439 MET cc_start: 0.8618 (ptp) cc_final: 0.7751 (ptp) REVERT: d 444 MET cc_start: 0.3352 (mmt) cc_final: 0.2844 (mmt) REVERT: d 446 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6785 (mt-10) REVERT: d 533 GLN cc_start: 0.8897 (tm-30) cc_final: 0.8602 (pp30) REVERT: d 636 LEU cc_start: 0.9305 (mt) cc_final: 0.9030 (mt) REVERT: d 650 MET cc_start: 0.8923 (mmm) cc_final: 0.8475 (tpp) REVERT: d 772 MET cc_start: 0.8855 (mtp) cc_final: 0.8309 (mtp) REVERT: d 793 MET cc_start: 0.8650 (tpt) cc_final: 0.8406 (tpt) REVERT: d 1152 ASP cc_start: 0.8885 (t0) cc_final: 0.8670 (t0) REVERT: d 1187 ASP cc_start: 0.9084 (p0) cc_final: 0.8538 (p0) REVERT: d 1206 ASP cc_start: 0.8067 (t0) cc_final: 0.7594 (t0) REVERT: e 194 LEU cc_start: 0.9018 (tt) cc_final: 0.8687 (tt) REVERT: e 353 MET cc_start: 0.8793 (OUTLIER) cc_final: 0.8384 (mmm) REVERT: e 894 ASP cc_start: 0.7965 (p0) cc_final: 0.7637 (p0) REVERT: e 956 ARG cc_start: 0.7828 (ttp-110) cc_final: 0.7521 (ttm110) REVERT: e 967 GLU cc_start: 0.8529 (tm-30) cc_final: 0.7848 (tm-30) REVERT: e 981 ASP cc_start: 0.7963 (m-30) cc_final: 0.7669 (m-30) REVERT: e 1108 TRP cc_start: 0.9276 (m-10) cc_final: 0.8683 (m-10) REVERT: e 1169 GLU cc_start: 0.8404 (mm-30) cc_final: 0.7912 (mm-30) outliers start: 509 outliers final: 432 residues processed: 2625 average time/residue: 1.1590 time to fit residues: 5482.0168 Evaluate side-chains 2688 residues out of total 16204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 473 poor density : 2215 time to evaluate : 11.949 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 51 GLU Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 73 MET Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 120 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 127 ILE Chi-restraints excluded: chain 1 residue 133 LEU Chi-restraints excluded: chain 1 residue 159 SER Chi-restraints excluded: chain 1 residue 165 HIS Chi-restraints excluded: chain 2 residue 91 LEU Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 91 LEU Chi-restraints excluded: chain 3 residue 127 ILE Chi-restraints excluded: chain 3 residue 140 ASP Chi-restraints excluded: chain 4 residue 42 THR Chi-restraints excluded: chain 4 residue 87 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 86 ASN Chi-restraints excluded: chain 5 residue 142 GLU Chi-restraints excluded: chain 5 residue 159 SER Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 216 ILE Chi-restraints excluded: chain A residue 252 THR Chi-restraints excluded: chain A residue 346 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 376 THR Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 739 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 758 THR Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 1079 ARG Chi-restraints excluded: chain A residue 1123 ASN Chi-restraints excluded: chain A residue 1141 MET Chi-restraints excluded: chain A residue 1182 VAL Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1256 VAL Chi-restraints excluded: chain B residue 186 CYS Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 252 THR Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 267 LYS Chi-restraints excluded: chain B residue 288 SER Chi-restraints excluded: chain B residue 305 VAL Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 347 ARG Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 410 ARG Chi-restraints excluded: chain B residue 554 THR Chi-restraints excluded: chain B residue 621 THR Chi-restraints excluded: chain B residue 672 SER Chi-restraints excluded: chain B residue 704 GLN Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 738 VAL Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 862 LEU Chi-restraints excluded: chain B residue 975 THR Chi-restraints excluded: chain B residue 1044 ASP Chi-restraints excluded: chain B residue 1068 ASP Chi-restraints excluded: chain B residue 1105 GLU Chi-restraints excluded: chain B residue 1107 ASN Chi-restraints excluded: chain B residue 1140 GLU Chi-restraints excluded: chain B residue 1141 MET Chi-restraints excluded: chain B residue 1168 GLU Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 186 CYS Chi-restraints excluded: chain C residue 217 GLN Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 416 VAL Chi-restraints excluded: chain C residue 505 MET Chi-restraints excluded: chain C residue 543 LEU Chi-restraints excluded: chain C residue 560 MET Chi-restraints excluded: chain C residue 587 ASP Chi-restraints excluded: chain C residue 610 ASP Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 SER Chi-restraints excluded: chain C residue 793 MET Chi-restraints excluded: chain C residue 847 VAL Chi-restraints excluded: chain C residue 888 SER Chi-restraints excluded: chain C residue 975 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1184 ILE Chi-restraints excluded: chain C residue 1185 SER Chi-restraints excluded: chain C residue 1189 ASP Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 216 ILE Chi-restraints excluded: chain D residue 255 LEU Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 373 ASN Chi-restraints excluded: chain D residue 455 ASP Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 543 LEU Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 559 THR Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 628 ASP Chi-restraints excluded: chain D residue 632 LEU Chi-restraints excluded: chain D residue 655 MET Chi-restraints excluded: chain D residue 691 ILE Chi-restraints excluded: chain D residue 741 LEU Chi-restraints excluded: chain D residue 776 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 899 VAL Chi-restraints excluded: chain D residue 931 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 1064 ASP Chi-restraints excluded: chain D residue 1243 THR Chi-restraints excluded: chain D residue 1256 VAL Chi-restraints excluded: chain D residue 1257 VAL Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain E residue 221 THR Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 241 ASN Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 306 VAL Chi-restraints excluded: chain E residue 331 ASN Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 520 ILE Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain E residue 525 ILE Chi-restraints excluded: chain E residue 552 ASP Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 895 LEU Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 918 LEU Chi-restraints excluded: chain E residue 973 MET Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1171 THR Chi-restraints excluded: chain E residue 1256 VAL Chi-restraints excluded: chain H residue 67 VAL Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 154 SER Chi-restraints excluded: chain H residue 224 TYR Chi-restraints excluded: chain H residue 231 ASN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 248 ILE Chi-restraints excluded: chain H residue 250 ASN Chi-restraints excluded: chain H residue 320 LYS Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 351 VAL Chi-restraints excluded: chain H residue 419 GLN Chi-restraints excluded: chain H residue 436 SER Chi-restraints excluded: chain H residue 525 ASP Chi-restraints excluded: chain H residue 547 VAL Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 574 VAL Chi-restraints excluded: chain H residue 578 VAL Chi-restraints excluded: chain H residue 645 VAL Chi-restraints excluded: chain H residue 656 PHE Chi-restraints excluded: chain H residue 706 ILE Chi-restraints excluded: chain H residue 791 ASN Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 869 GLU Chi-restraints excluded: chain H residue 890 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain I residue 40 LYS Chi-restraints excluded: chain I residue 108 HIS Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 140 ASP Chi-restraints excluded: chain I residue 146 LEU Chi-restraints excluded: chain I residue 223 HIS Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 247 HIS Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 295 ASP Chi-restraints excluded: chain I residue 305 SER Chi-restraints excluded: chain I residue 365 THR Chi-restraints excluded: chain I residue 379 MET Chi-restraints excluded: chain I residue 464 ASP Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 574 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 606 THR Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 645 VAL Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 708 ILE Chi-restraints excluded: chain I residue 823 ASP Chi-restraints excluded: chain I residue 847 THR Chi-restraints excluded: chain I residue 928 CYS Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 1001 LEU Chi-restraints excluded: chain I residue 1019 MET Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 72 LEU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 165 GLU Chi-restraints excluded: chain J residue 242 VAL Chi-restraints excluded: chain J residue 247 HIS Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 252 THR Chi-restraints excluded: chain J residue 342 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 411 ASP Chi-restraints excluded: chain J residue 420 LEU Chi-restraints excluded: chain J residue 590 ILE Chi-restraints excluded: chain J residue 640 LEU Chi-restraints excluded: chain J residue 645 VAL Chi-restraints excluded: chain J residue 720 THR Chi-restraints excluded: chain J residue 746 SER Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 788 LEU Chi-restraints excluded: chain J residue 836 ILE Chi-restraints excluded: chain J residue 868 LEU Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1000 THR Chi-restraints excluded: chain J residue 1018 ILE Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 216 SER Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 250 ASN Chi-restraints excluded: chain K residue 295 ASP Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 318 ILE Chi-restraints excluded: chain K residue 379 MET Chi-restraints excluded: chain K residue 381 ILE Chi-restraints excluded: chain K residue 440 ASP Chi-restraints excluded: chain K residue 447 VAL Chi-restraints excluded: chain K residue 464 ASP Chi-restraints excluded: chain K residue 552 TYR Chi-restraints excluded: chain K residue 582 VAL Chi-restraints excluded: chain K residue 589 SER Chi-restraints excluded: chain K residue 606 THR Chi-restraints excluded: chain K residue 645 VAL Chi-restraints excluded: chain K residue 665 THR Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 752 LEU Chi-restraints excluded: chain K residue 775 ILE Chi-restraints excluded: chain K residue 799 ASN Chi-restraints excluded: chain K residue 820 TYR Chi-restraints excluded: chain K residue 908 GLN Chi-restraints excluded: chain K residue 921 VAL Chi-restraints excluded: chain K residue 982 VAL Chi-restraints excluded: chain K residue 987 ASP Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain K residue 1016 MET Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 153 LEU Chi-restraints excluded: chain L residue 157 PHE Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 224 TYR Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 351 VAL Chi-restraints excluded: chain L residue 477 LYS Chi-restraints excluded: chain L residue 552 TYR Chi-restraints excluded: chain L residue 599 LEU Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 645 VAL Chi-restraints excluded: chain L residue 688 SER Chi-restraints excluded: chain L residue 708 ILE Chi-restraints excluded: chain L residue 711 ILE Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 752 LEU Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 849 VAL Chi-restraints excluded: chain L residue 870 LEU Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 902 THR Chi-restraints excluded: chain L residue 942 ILE Chi-restraints excluded: chain L residue 982 VAL Chi-restraints excluded: chain L residue 987 ASP Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1001 LEU Chi-restraints excluded: chain L residue 1011 LEU Chi-restraints excluded: chain L residue 1018 ILE Chi-restraints excluded: chain R residue 13 ILE Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 108 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 317 SER Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain R residue 380 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 388 GLU Chi-restraints excluded: chain R residue 421 ILE Chi-restraints excluded: chain R residue 536 GLN Chi-restraints excluded: chain R residue 696 SER Chi-restraints excluded: chain R residue 715 ASP Chi-restraints excluded: chain R residue 800 ILE Chi-restraints excluded: chain R residue 1163 MET Chi-restraints excluded: chain R residue 1165 GLN Chi-restraints excluded: chain R residue 1168 ASN Chi-restraints excluded: chain R residue 1246 HIS Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 159 ASP Chi-restraints excluded: chain U residue 221 VAL Chi-restraints excluded: chain U residue 296 ASP Chi-restraints excluded: chain U residue 297 VAL Chi-restraints excluded: chain U residue 300 VAL Chi-restraints excluded: chain U residue 376 SER Chi-restraints excluded: chain U residue 402 VAL Chi-restraints excluded: chain U residue 457 GLU Chi-restraints excluded: chain U residue 477 THR Chi-restraints excluded: chain U residue 495 LEU Chi-restraints excluded: chain U residue 526 THR Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 558 ILE Chi-restraints excluded: chain U residue 572 LEU Chi-restraints excluded: chain U residue 581 THR Chi-restraints excluded: chain U residue 692 LEU Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain a residue 194 LEU Chi-restraints excluded: chain a residue 243 LYS Chi-restraints excluded: chain a residue 244 THR Chi-restraints excluded: chain a residue 252 THR Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 314 VAL Chi-restraints excluded: chain a residue 332 ILE Chi-restraints excluded: chain a residue 369 ASN Chi-restraints excluded: chain a residue 457 LEU Chi-restraints excluded: chain a residue 513 GLU Chi-restraints excluded: chain a residue 549 LEU Chi-restraints excluded: chain a residue 567 THR Chi-restraints excluded: chain a residue 595 LEU Chi-restraints excluded: chain a residue 686 ARG Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 822 ILE Chi-restraints excluded: chain a residue 838 LEU Chi-restraints excluded: chain a residue 846 MET Chi-restraints excluded: chain a residue 871 VAL Chi-restraints excluded: chain a residue 894 ASP Chi-restraints excluded: chain a residue 905 ILE Chi-restraints excluded: chain a residue 938 ILE Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1055 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 338 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 361 MET Chi-restraints excluded: chain b residue 493 VAL Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 601 ASN Chi-restraints excluded: chain b residue 665 ASP Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 809 MET Chi-restraints excluded: chain b residue 894 ASP Chi-restraints excluded: chain b residue 922 VAL Chi-restraints excluded: chain b residue 938 ILE Chi-restraints excluded: chain b residue 994 MET Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1119 THR Chi-restraints excluded: chain b residue 1182 VAL Chi-restraints excluded: chain b residue 1184 ILE Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1264 THR Chi-restraints excluded: chain c residue 224 ILE Chi-restraints excluded: chain c residue 235 VAL Chi-restraints excluded: chain c residue 343 THR Chi-restraints excluded: chain c residue 405 ILE Chi-restraints excluded: chain c residue 478 GLU Chi-restraints excluded: chain c residue 485 GLU Chi-restraints excluded: chain c residue 486 CYS Chi-restraints excluded: chain c residue 493 VAL Chi-restraints excluded: chain c residue 547 SER Chi-restraints excluded: chain c residue 578 LEU Chi-restraints excluded: chain c residue 628 ASP Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 665 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 723 THR Chi-restraints excluded: chain c residue 731 ASN Chi-restraints excluded: chain c residue 750 VAL Chi-restraints excluded: chain c residue 822 ILE Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 1015 MET Chi-restraints excluded: chain c residue 1117 MET Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1243 THR Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 ASP Chi-restraints excluded: chain d residue 252 THR Chi-restraints excluded: chain d residue 256 VAL Chi-restraints excluded: chain d residue 416 VAL Chi-restraints excluded: chain d residue 448 VAL Chi-restraints excluded: chain d residue 472 MET Chi-restraints excluded: chain d residue 491 VAL Chi-restraints excluded: chain d residue 564 SER Chi-restraints excluded: chain d residue 607 VAL Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 788 SER Chi-restraints excluded: chain d residue 790 VAL Chi-restraints excluded: chain d residue 797 LEU Chi-restraints excluded: chain d residue 822 ILE Chi-restraints excluded: chain d residue 825 MET Chi-restraints excluded: chain d residue 858 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 948 TYR Chi-restraints excluded: chain d residue 1019 VAL Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1055 LEU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1112 LEU Chi-restraints excluded: chain d residue 1171 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1212 THR Chi-restraints excluded: chain d residue 1250 VAL Chi-restraints excluded: chain d residue 1272 MET Chi-restraints excluded: chain e residue 221 THR Chi-restraints excluded: chain e residue 257 THR Chi-restraints excluded: chain e residue 281 LEU Chi-restraints excluded: chain e residue 324 MET Chi-restraints excluded: chain e residue 353 MET Chi-restraints excluded: chain e residue 369 ASN Chi-restraints excluded: chain e residue 378 PHE Chi-restraints excluded: chain e residue 390 ASN Chi-restraints excluded: chain e residue 479 ILE Chi-restraints excluded: chain e residue 480 GLU Chi-restraints excluded: chain e residue 550 GLN Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 650 MET Chi-restraints excluded: chain e residue 785 TRP Chi-restraints excluded: chain e residue 805 SER Chi-restraints excluded: chain e residue 888 SER Chi-restraints excluded: chain e residue 905 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1147 MET Chi-restraints excluded: chain e residue 1250 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1846 random chunks: chunk 1163 optimal weight: 7.9990 chunk 1560 optimal weight: 0.9980 chunk 448 optimal weight: 10.0000 chunk 1350 optimal weight: 7.9990 chunk 216 optimal weight: 5.9990 chunk 406 optimal weight: 6.9990 chunk 1466 optimal weight: 7.9990 chunk 613 optimal weight: 6.9990 chunk 1506 optimal weight: 0.9980 chunk 185 optimal weight: 6.9990 chunk 270 optimal weight: 4.9990 overall best weight: 3.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 49 ASN 1 93 ASN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 146 ASN ** 5 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1123 ASN B 184 HIS B 527 ASN ** B 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 550 GLN ** D 625 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1205 ASN ** E 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 704 GLN ** E 718 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1002 GLN E1123 ASN ** E1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS I 28 HIS ** I 510 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 812 ASN L 629 GLN ** L 925 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 649 GLN ** R 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1085 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 369 ASN a 550 GLN ** b 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1255 ASN ** c 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1205 ASN e 219 HIS e 704 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.100679 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.083520 restraints weight = 323795.650| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.086024 restraints weight = 145587.130| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.087645 restraints weight = 84561.225| |-----------------------------------------------------------------------------| r_work (final): 0.3056 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.3719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 150155 Z= 0.280 Angle : 0.648 15.848 205135 Z= 0.319 Chirality : 0.044 0.281 23238 Planarity : 0.005 0.074 26511 Dihedral : 5.158 63.557 20635 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.00 % Favored : 93.95 % Rotamer: Outliers : 3.34 % Allowed : 16.37 % Favored : 80.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.15 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.39 (0.06), residues: 18475 helix: 1.46 (0.07), residues: 6525 sheet: -0.66 (0.11), residues: 2134 loop : -1.40 (0.06), residues: 9816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP L 82 HIS 0.008 0.001 HIS B 184 PHE 0.024 0.001 PHE A1122 TYR 0.087 0.001 TYR R 661 ARG 0.014 0.000 ARG E1079 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 72918.85 seconds wall clock time: 1252 minutes 12.28 seconds (75132.28 seconds total)