Starting phenix.real_space_refine on Tue Apr 16 03:13:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.02 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tew_41204/04_2024/8tew_41204.pdb" } resolution = 3.02 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 596 5.16 5 C 66364 2.51 5 N 18282 2.21 5 O 19019 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 728": "OE1" <-> "OE2" Residue "3 ASP 98": "OD1" <-> "OD2" Residue "3 GLU 238": "OE1" <-> "OE2" Residue "3 PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 441": "OD1" <-> "OD2" Residue "H PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 580": "OE1" <-> "OE2" Residue "H PHE 624": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 706": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 1266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 624": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 763": "OD1" <-> "OD2" Residue "J TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 1049": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 310": "OE1" <-> "OE2" Residue "K TYR 530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 597": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 606": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 441": "OD1" <-> "OD2" Residue "L GLU 591": "OE1" <-> "OE2" Residue "L PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 1117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 179": "OD1" <-> "OD2" Residue "Y ASP 279": "OD1" <-> "OD2" Residue "Y GLU 284": "OE1" <-> "OE2" Residue "Z GLU 163": "OE1" <-> "OE2" Residue "Z ASP 185": "OD1" <-> "OD2" Residue "Z PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 104261 Number of models: 1 Model: "" Number of chains: 27 Chain: "1" Number of atoms: 10362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1306, 10362 Classifications: {'peptide': 1306} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1227} Chain breaks: 3 Chain: "2" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "3" Number of atoms: 2328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2328 Classifications: {'peptide': 285} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 277} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 354 Classifications: {'peptide': 43} Modifications used: {'COO': 1} Link IDs: {'TRANS': 42} Chain: "C" Number of atoms: 301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 301 Classifications: {'peptide': 36} Modifications used: {'COO': 1} Link IDs: {'TRANS': 35} Chain: "E" Number of atoms: 681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 681 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "F" Number of atoms: 3893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 478, 3893 Classifications: {'peptide': 478} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 453} Chain breaks: 7 Chain: "G" Number of atoms: 3873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 472, 3873 Classifications: {'peptide': 472} Link IDs: {'PTRANS': 21, 'TRANS': 450} Chain breaks: 1 Chain: "H" Number of atoms: 10574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1335, 10574 Classifications: {'peptide': 1335} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 77, 'TRANS': 1257} Chain breaks: 2 Chain: "I" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "J" Number of atoms: 10433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1317, 10433 Classifications: {'peptide': 1317} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1240} Chain breaks: 1 Chain: "K" Number of atoms: 10705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1351, 10705 Classifications: {'peptide': 1351} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 79, 'TRANS': 1271} Chain breaks: 1 Chain: "L" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "M" Number of atoms: 10693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1350, 10693 Classifications: {'peptide': 1350} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 78, 'TRANS': 1271} Chain breaks: 1 Chain: "N" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "O" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "P" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "Q" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "R" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "S" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 513 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "T" Number of atoms: 1067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1067 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "U" Number of atoms: 2406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2406 Classifications: {'peptide': 303} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 285} Chain: "V" Number of atoms: 2369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 298, 2369 Classifications: {'peptide': 298} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 281} Chain breaks: 1 Chain: "W" Number of atoms: 2325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2325 Classifications: {'peptide': 290} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 278} Chain: "X" Number of atoms: 2334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 295, 2334 Classifications: {'peptide': 295} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 278} Chain breaks: 1 Chain: "Y" Number of atoms: 2266 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2266 Classifications: {'peptide': 285} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 271} Chain breaks: 2 Chain: "Z" Number of atoms: 2320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2320 Classifications: {'peptide': 284} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 276} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 39.96, per 1000 atoms: 0.38 Number of scatterers: 104261 At special positions: 0 Unit cell: (218.96, 299.2, 232.56, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 596 16.00 O 19019 8.00 N 18282 7.00 C 66364 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS H1292 " - pdb=" SG CYS H1303 " distance=2.03 Simple disulfide: pdb=" SG CYS I1292 " - pdb=" SG CYS I1303 " distance=2.03 Simple disulfide: pdb=" SG CYS J1292 " - pdb=" SG CYS J1303 " distance=2.03 Simple disulfide: pdb=" SG CYS K1292 " - pdb=" SG CYS K1303 " distance=2.02 Simple disulfide: pdb=" SG CYS L1292 " - pdb=" SG CYS L1303 " distance=2.03 Simple disulfide: pdb=" SG CYS M1292 " - pdb=" SG CYS M1303 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.27 Conformation dependent library (CDL) restraints added in 13.3 seconds 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25052 Finding SS restraints... Secondary structure from input PDB file: 597 helices and 112 sheets defined 48.7% alpha, 15.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.33 Creating SS restraints... Processing helix chain '1' and resid 5 through 7 No H-bonds generated for 'chain '1' and resid 5 through 7' Processing helix chain '1' and resid 8 through 14 removed outlier: 4.314A pdb=" N LYS 1 12 " --> pdb=" O GLU 1 8 " (cutoff:3.500A) Processing helix chain '1' and resid 19 through 26 removed outlier: 3.957A pdb=" N LYS 1 24 " --> pdb=" O LEU 1 20 " (cutoff:3.500A) Processing helix chain '1' and resid 29 through 39 removed outlier: 4.200A pdb=" N GLU 1 33 " --> pdb=" O GLU 1 29 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA 1 34 " --> pdb=" O GLU 1 30 " (cutoff:3.500A) Processing helix chain '1' and resid 70 through 73 Processing helix chain '1' and resid 133 through 142 removed outlier: 3.883A pdb=" N THR 1 142 " --> pdb=" O TYR 1 138 " (cutoff:3.500A) Processing helix chain '1' and resid 146 through 187 Processing helix chain '1' and resid 189 through 203 Processing helix chain '1' and resid 208 through 227 Processing helix chain '1' and resid 228 through 233 Processing helix chain '1' and resid 235 through 249 removed outlier: 3.529A pdb=" N VAL 1 239 " --> pdb=" O ASP 1 235 " (cutoff:3.500A) Processing helix chain '1' and resid 276 through 287 Processing helix chain '1' and resid 310 through 323 removed outlier: 3.649A pdb=" N THR 1 314 " --> pdb=" O GLU 1 310 " (cutoff:3.500A) Processing helix chain '1' and resid 342 through 347 removed outlier: 3.985A pdb=" N ALA 1 347 " --> pdb=" O LEU 1 344 " (cutoff:3.500A) Processing helix chain '1' and resid 372 through 377 removed outlier: 3.626A pdb=" N TYR 1 376 " --> pdb=" O LEU 1 372 " (cutoff:3.500A) Processing helix chain '1' and resid 445 through 450 Processing helix chain '1' and resid 451 through 456 removed outlier: 4.027A pdb=" N HIS 1 455 " --> pdb=" O HIS 1 451 " (cutoff:3.500A) Processing helix chain '1' and resid 457 through 468 removed outlier: 3.636A pdb=" N GLY 1 468 " --> pdb=" O PHE 1 464 " (cutoff:3.500A) Processing helix chain '1' and resid 472 through 480 removed outlier: 4.023A pdb=" N ARG 1 477 " --> pdb=" O ALA 1 474 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLU 1 480 " --> pdb=" O ARG 1 477 " (cutoff:3.500A) Processing helix chain '1' and resid 494 through 501 removed outlier: 3.621A pdb=" N PHE 1 498 " --> pdb=" O ARG 1 494 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR 1 499 " --> pdb=" O ILE 1 495 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL 1 501 " --> pdb=" O HIS 1 497 " (cutoff:3.500A) Processing helix chain '1' and resid 508 through 514 removed outlier: 3.843A pdb=" N GLN 1 514 " --> pdb=" O ASN 1 510 " (cutoff:3.500A) Processing helix chain '1' and resid 517 through 522 removed outlier: 4.233A pdb=" N TYR 1 522 " --> pdb=" O VAL 1 518 " (cutoff:3.500A) Processing helix chain '1' and resid 528 through 532 Processing helix chain '1' and resid 557 through 561 Processing helix chain '1' and resid 567 through 583 Processing helix chain '1' and resid 589 through 602 removed outlier: 3.784A pdb=" N THR 1 593 " --> pdb=" O ASP 1 589 " (cutoff:3.500A) Processing helix chain '1' and resid 608 through 618 removed outlier: 3.985A pdb=" N LEU 1 612 " --> pdb=" O GLU 1 608 " (cutoff:3.500A) Processing helix chain '1' and resid 620 through 641 removed outlier: 5.487A pdb=" N THR 1 629 " --> pdb=" O LEU 1 625 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N PHE 1 630 " --> pdb=" O LEU 1 626 " (cutoff:3.500A) Processing helix chain '1' and resid 650 through 661 Processing helix chain '1' and resid 667 through 686 removed outlier: 3.676A pdb=" N THR 1 685 " --> pdb=" O LEU 1 681 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ARG 1 686 " --> pdb=" O ARG 1 682 " (cutoff:3.500A) Processing helix chain '1' and resid 687 through 689 No H-bonds generated for 'chain '1' and resid 687 through 689' Processing helix chain '1' and resid 702 through 708 removed outlier: 3.767A pdb=" N TYR 1 706 " --> pdb=" O PRO 1 702 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL 1 707 " --> pdb=" O LEU 1 703 " (cutoff:3.500A) Processing helix chain '1' and resid 709 through 712 Processing helix chain '1' and resid 740 through 742 No H-bonds generated for 'chain '1' and resid 740 through 742' Processing helix chain '1' and resid 753 through 759 Processing helix chain '1' and resid 774 through 787 Processing helix chain '1' and resid 787 through 794 removed outlier: 3.683A pdb=" N ALA 1 791 " --> pdb=" O CYS 1 787 " (cutoff:3.500A) Processing helix chain '1' and resid 803 through 813 removed outlier: 3.757A pdb=" N VAL 1 809 " --> pdb=" O LYS 1 805 " (cutoff:3.500A) Processing helix chain '1' and resid 814 through 819 Processing helix chain '1' and resid 846 through 854 Processing helix chain '1' and resid 854 through 866 removed outlier: 5.101A pdb=" N ASP 1 863 " --> pdb=" O GLU 1 859 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N VAL 1 864 " --> pdb=" O LEU 1 860 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THR 1 866 " --> pdb=" O GLU 1 862 " (cutoff:3.500A) Processing helix chain '1' and resid 871 through 881 removed outlier: 3.595A pdb=" N LEU 1 881 " --> pdb=" O ARG 1 877 " (cutoff:3.500A) Processing helix chain '1' and resid 882 through 886 Processing helix chain '1' and resid 945 through 953 Processing helix chain '1' and resid 953 through 963 Processing helix chain '1' and resid 964 through 967 Processing helix chain '1' and resid 988 through 996 removed outlier: 3.909A pdb=" N SER 1 992 " --> pdb=" O ARG 1 988 " (cutoff:3.500A) Processing helix chain '1' and resid 1001 through 1012 removed outlier: 3.797A pdb=" N VAL 11005 " --> pdb=" O VAL 11001 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU 11012 " --> pdb=" O LEU 11008 " (cutoff:3.500A) Processing helix chain '1' and resid 1016 through 1026 Processing helix chain '1' and resid 1112 through 1117 Processing helix chain '1' and resid 1124 through 1135 Processing helix chain '1' and resid 1183 through 1188 removed outlier: 3.691A pdb=" N LYS 11187 " --> pdb=" O VAL 11183 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ILE 11188 " --> pdb=" O ASN 11184 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 1183 through 1188' Processing helix chain '1' and resid 1206 through 1216 removed outlier: 3.505A pdb=" N TYR 11215 " --> pdb=" O THR 11211 " (cutoff:3.500A) Processing helix chain '1' and resid 1238 through 1245 Processing helix chain '1' and resid 1245 through 1250 Processing helix chain '1' and resid 1262 through 1267 Processing helix chain '1' and resid 1267 through 1289 Processing helix chain '1' and resid 1306 through 1313 Processing helix chain '1' and resid 1313 through 1319 Processing helix chain '1' and resid 1329 through 1339 Processing helix chain '1' and resid 1361 through 1369 removed outlier: 3.931A pdb=" N LEU 11367 " --> pdb=" O GLN 11363 " (cutoff:3.500A) Processing helix chain '2' and resid 14 through 25 Processing helix chain '2' and resid 37 through 50 removed outlier: 4.228A pdb=" N SER 2 45 " --> pdb=" O ALA 2 41 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LYS 2 46 " --> pdb=" O THR 2 42 " (cutoff:3.500A) Processing helix chain '2' and resid 56 through 73 removed outlier: 3.794A pdb=" N PHE 2 60 " --> pdb=" O ASP 2 56 " (cutoff:3.500A) Processing helix chain '3' and resid 9 through 22 Processing helix chain '3' and resid 23 through 26 removed outlier: 3.639A pdb=" N LYS 3 26 " --> pdb=" O LEU 3 23 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 23 through 26' Processing helix chain '3' and resid 30 through 33 Processing helix chain '3' and resid 34 through 40 Processing helix chain '3' and resid 47 through 70 Processing helix chain '3' and resid 73 through 94 Processing helix chain '3' and resid 98 through 112 removed outlier: 4.408A pdb=" N ALA 3 102 " --> pdb=" O ASP 3 98 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASP 3 104 " --> pdb=" O GLY 3 100 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR 3 112 " --> pdb=" O VAL 3 108 " (cutoff:3.500A) Processing helix chain '3' and resid 117 through 119 No H-bonds generated for 'chain '3' and resid 117 through 119' Processing helix chain '3' and resid 120 through 140 removed outlier: 3.718A pdb=" N ILE 3 124 " --> pdb=" O HIS 3 120 " (cutoff:3.500A) Processing helix chain '3' and resid 160 through 177 Processing helix chain '3' and resid 194 through 240 Processing helix chain '3' and resid 244 through 254 Processing helix chain '3' and resid 260 through 274 Processing helix chain '3' and resid 274 through 279 removed outlier: 3.825A pdb=" N TYR 3 278 " --> pdb=" O ASP 3 274 " (cutoff:3.500A) Processing helix chain '3' and resid 280 through 282 No H-bonds generated for 'chain '3' and resid 280 through 282' Processing helix chain 'A' and resid 2201 through 2239 removed outlier: 3.603A pdb=" N GLN A2205 " --> pdb=" O THR A2201 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG A2222 " --> pdb=" O ARG A2218 " (cutoff:3.500A) Processing helix chain 'C' and resid 2207 through 2239 Processing helix chain 'E' and resid 27 through 45 removed outlier: 4.036A pdb=" N GLY E 45 " --> pdb=" O THR E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 92 removed outlier: 3.538A pdb=" N GLN E 73 " --> pdb=" O GLY E 69 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 45 removed outlier: 3.706A pdb=" N ARG F 43 " --> pdb=" O ALA F 39 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 88 removed outlier: 3.700A pdb=" N ALA F 88 " --> pdb=" O SER F 84 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 92 Processing helix chain 'F' and resid 198 through 211 removed outlier: 3.583A pdb=" N ALA F 211 " --> pdb=" O MET F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 219 through 231 removed outlier: 4.200A pdb=" N THR F 231 " --> pdb=" O ARG F 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 240 removed outlier: 3.796A pdb=" N ARG F 237 " --> pdb=" O PRO F 233 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL F 238 " --> pdb=" O ARG F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 250 through 264 removed outlier: 3.658A pdb=" N LEU F 254 " --> pdb=" O SER F 250 " (cutoff:3.500A) Processing helix chain 'F' and resid 275 through 288 removed outlier: 3.596A pdb=" N TYR F 287 " --> pdb=" O LEU F 283 " (cutoff:3.500A) Processing helix chain 'F' and resid 288 through 295 removed outlier: 3.716A pdb=" N GLY F 294 " --> pdb=" O ALA F 290 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG F 295 " --> pdb=" O LEU F 291 " (cutoff:3.500A) Processing helix chain 'F' and resid 300 through 326 removed outlier: 4.075A pdb=" N VAL F 304 " --> pdb=" O SER F 300 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLY F 306 " --> pdb=" O ALA F 302 " (cutoff:3.500A) Proline residue: F 309 - end of helix Proline residue: F 313 - end of helix Processing helix chain 'F' and resid 365 through 374 removed outlier: 3.537A pdb=" N ARG F 369 " --> pdb=" O HIS F 365 " (cutoff:3.500A) Processing helix chain 'F' and resid 402 through 417 removed outlier: 5.599A pdb=" N GLY F 414 " --> pdb=" O ARG F 410 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N LYS F 415 " --> pdb=" O LEU F 411 " (cutoff:3.500A) Processing helix chain 'F' and resid 427 through 450 removed outlier: 4.301A pdb=" N ASP F 450 " --> pdb=" O VAL F 446 " (cutoff:3.500A) Processing helix chain 'F' and resid 461 through 467 Processing helix chain 'F' and resid 496 through 506 removed outlier: 3.991A pdb=" N PHE F 500 " --> pdb=" O ARG F 496 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU F 501 " --> pdb=" O ASN F 497 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYR F 504 " --> pdb=" O PHE F 500 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE F 506 " --> pdb=" O VAL F 502 " (cutoff:3.500A) Processing helix chain 'F' and resid 506 through 513 Processing helix chain 'F' and resid 517 through 522 removed outlier: 3.618A pdb=" N LEU F 521 " --> pdb=" O THR F 517 " (cutoff:3.500A) Processing helix chain 'F' and resid 522 through 537 removed outlier: 3.599A pdb=" N ALA F 526 " --> pdb=" O PHE F 522 " (cutoff:3.500A) Processing helix chain 'F' and resid 564 through 575 Processing helix chain 'F' and resid 579 through 603 Processing helix chain 'F' and resid 606 through 619 removed outlier: 3.639A pdb=" N ARG F 610 " --> pdb=" O LEU F 606 " (cutoff:3.500A) Processing helix chain 'F' and resid 623 through 634 Processing helix chain 'G' and resid 2 through 19 removed outlier: 5.044A pdb=" N ALA G 16 " --> pdb=" O GLU G 12 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N ASP G 17 " --> pdb=" O ALA G 13 " (cutoff:3.500A) Processing helix chain 'G' and resid 33 through 39 Processing helix chain 'G' and resid 62 through 66 Processing helix chain 'G' and resid 77 through 88 removed outlier: 3.754A pdb=" N THR G 88 " --> pdb=" O ARG G 84 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 110 Processing helix chain 'G' and resid 165 through 176 removed outlier: 6.644A pdb=" N GLU G 171 " --> pdb=" O ASP G 167 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N GLU G 172 " --> pdb=" O LEU G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 301 through 310 Processing helix chain 'G' and resid 334 through 338 Processing helix chain 'G' and resid 346 through 382 removed outlier: 3.952A pdb=" N VAL G 363 " --> pdb=" O ALA G 359 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N GLU G 364 " --> pdb=" O ARG G 360 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N TYR G 365 " --> pdb=" O ILE G 361 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU G 367 " --> pdb=" O VAL G 363 " (cutoff:3.500A) Processing helix chain 'G' and resid 399 through 418 removed outlier: 3.950A pdb=" N VAL G 403 " --> pdb=" O SER G 399 " (cutoff:3.500A) Processing helix chain 'G' and resid 422 through 429 Processing helix chain 'G' and resid 430 through 434 removed outlier: 5.761A pdb=" N ARG G 434 " --> pdb=" O ARG G 431 " (cutoff:3.500A) Processing helix chain 'G' and resid 435 through 448 Processing helix chain 'G' and resid 453 through 459 Processing helix chain 'G' and resid 551 through 560 Processing helix chain 'H' and resid 3 through 10 Processing helix chain 'H' and resid 22 through 29 Processing helix chain 'H' and resid 42 through 47 removed outlier: 4.178A pdb=" N ARG H 45 " --> pdb=" O ASP H 42 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASN H 47 " --> pdb=" O GLU H 44 " (cutoff:3.500A) Processing helix chain 'H' and resid 70 through 73 Processing helix chain 'H' and resid 133 through 141 Processing helix chain 'H' and resid 146 through 187 Processing helix chain 'H' and resid 189 through 200 Processing helix chain 'H' and resid 208 through 226 Processing helix chain 'H' and resid 228 through 233 Processing helix chain 'H' and resid 235 through 250 removed outlier: 3.908A pdb=" N ALA H 250 " --> pdb=" O LEU H 246 " (cutoff:3.500A) Processing helix chain 'H' and resid 276 through 287 Processing helix chain 'H' and resid 311 through 323 Processing helix chain 'H' and resid 343 through 350 removed outlier: 3.584A pdb=" N HIS H 350 " --> pdb=" O GLN H 346 " (cutoff:3.500A) Processing helix chain 'H' and resid 372 through 377 removed outlier: 3.727A pdb=" N TYR H 376 " --> pdb=" O LEU H 372 " (cutoff:3.500A) Processing helix chain 'H' and resid 419 through 424 Processing helix chain 'H' and resid 442 through 444 No H-bonds generated for 'chain 'H' and resid 442 through 444' Processing helix chain 'H' and resid 445 through 450 Processing helix chain 'H' and resid 451 through 456 removed outlier: 4.081A pdb=" N HIS H 455 " --> pdb=" O HIS H 451 " (cutoff:3.500A) Processing helix chain 'H' and resid 457 through 468 removed outlier: 3.823A pdb=" N GLY H 468 " --> pdb=" O PHE H 464 " (cutoff:3.500A) Processing helix chain 'H' and resid 473 through 479 removed outlier: 3.683A pdb=" N ARG H 477 " --> pdb=" O ALA H 474 " (cutoff:3.500A) Processing helix chain 'H' and resid 494 through 500 removed outlier: 3.501A pdb=" N PHE H 498 " --> pdb=" O ARG H 494 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR H 499 " --> pdb=" O ILE H 495 " (cutoff:3.500A) Processing helix chain 'H' and resid 508 through 514 removed outlier: 3.801A pdb=" N GLN H 514 " --> pdb=" O ASN H 510 " (cutoff:3.500A) Processing helix chain 'H' and resid 526 through 532 removed outlier: 4.268A pdb=" N TYR H 530 " --> pdb=" O ILE H 527 " (cutoff:3.500A) Processing helix chain 'H' and resid 557 through 561 Processing helix chain 'H' and resid 567 through 582 Processing helix chain 'H' and resid 590 through 602 Processing helix chain 'H' and resid 608 through 618 removed outlier: 3.526A pdb=" N LEU H 612 " --> pdb=" O GLU H 608 " (cutoff:3.500A) Processing helix chain 'H' and resid 620 through 627 removed outlier: 3.632A pdb=" N ILE H 627 " --> pdb=" O ALA H 623 " (cutoff:3.500A) Processing helix chain 'H' and resid 627 through 643 Processing helix chain 'H' and resid 650 through 661 Processing helix chain 'H' and resid 667 through 689 removed outlier: 3.748A pdb=" N TYR H 674 " --> pdb=" O LEU H 670 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA H 689 " --> pdb=" O THR H 685 " (cutoff:3.500A) Processing helix chain 'H' and resid 702 through 708 removed outlier: 3.654A pdb=" N TYR H 706 " --> pdb=" O PRO H 702 " (cutoff:3.500A) Processing helix chain 'H' and resid 753 through 759 Processing helix chain 'H' and resid 774 through 787 Processing helix chain 'H' and resid 787 through 794 removed outlier: 3.545A pdb=" N ALA H 791 " --> pdb=" O CYS H 787 " (cutoff:3.500A) Processing helix chain 'H' and resid 803 through 812 removed outlier: 3.696A pdb=" N VAL H 809 " --> pdb=" O LYS H 805 " (cutoff:3.500A) Processing helix chain 'H' and resid 814 through 819 Processing helix chain 'H' and resid 845 through 853 Processing helix chain 'H' and resid 854 through 866 removed outlier: 3.691A pdb=" N THR H 858 " --> pdb=" O GLY H 854 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU H 859 " --> pdb=" O GLU H 855 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU H 860 " --> pdb=" O MET H 856 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ASP H 863 " --> pdb=" O GLU H 859 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N VAL H 864 " --> pdb=" O LEU H 860 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR H 866 " --> pdb=" O GLU H 862 " (cutoff:3.500A) Processing helix chain 'H' and resid 871 through 881 Processing helix chain 'H' and resid 882 through 886 Processing helix chain 'H' and resid 930 through 932 No H-bonds generated for 'chain 'H' and resid 930 through 932' Processing helix chain 'H' and resid 945 through 953 Processing helix chain 'H' and resid 953 through 963 Processing helix chain 'H' and resid 964 through 967 Processing helix chain 'H' and resid 981 through 985 Processing helix chain 'H' and resid 988 through 998 removed outlier: 3.840A pdb=" N SER H 992 " --> pdb=" O ARG H 988 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N THR H 997 " --> pdb=" O ARG H 993 " (cutoff:3.500A) Processing helix chain 'H' and resid 1001 through 1011 removed outlier: 3.724A pdb=" N VAL H1005 " --> pdb=" O VAL H1001 " (cutoff:3.500A) Processing helix chain 'H' and resid 1016 through 1026 Processing helix chain 'H' and resid 1112 through 1117 Processing helix chain 'H' and resid 1124 through 1136 Processing helix chain 'H' and resid 1144 through 1153 Processing helix chain 'H' and resid 1182 through 1188 removed outlier: 3.826A pdb=" N ILE H1188 " --> pdb=" O TYR H1185 " (cutoff:3.500A) Processing helix chain 'H' and resid 1206 through 1216 Processing helix chain 'H' and resid 1238 through 1245 Processing helix chain 'H' and resid 1245 through 1253 removed outlier: 3.515A pdb=" N ARG H1251 " --> pdb=" O ARG H1247 " (cutoff:3.500A) Processing helix chain 'H' and resid 1262 through 1267 Processing helix chain 'H' and resid 1267 through 1274 Processing helix chain 'H' and resid 1277 through 1288 Processing helix chain 'H' and resid 1313 through 1319 removed outlier: 4.132A pdb=" N LEU H1317 " --> pdb=" O ASN H1313 " (cutoff:3.500A) Processing helix chain 'H' and resid 1329 through 1339 removed outlier: 3.653A pdb=" N MET H1333 " --> pdb=" O THR H1329 " (cutoff:3.500A) Processing helix chain 'H' and resid 1342 through 1346 removed outlier: 3.502A pdb=" N ALA H1345 " --> pdb=" O GLY H1342 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR H1346 " --> pdb=" O ALA H1343 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1342 through 1346' Processing helix chain 'I' and resid 3 through 10 Processing helix chain 'I' and resid 22 through 28 Processing helix chain 'I' and resid 42 through 47 removed outlier: 4.005A pdb=" N ARG I 45 " --> pdb=" O ASP I 42 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 73 Processing helix chain 'I' and resid 133 through 140 removed outlier: 3.763A pdb=" N ARG I 140 " --> pdb=" O LEU I 136 " (cutoff:3.500A) Processing helix chain 'I' and resid 146 through 187 Processing helix chain 'I' and resid 189 through 199 Processing helix chain 'I' and resid 208 through 226 Processing helix chain 'I' and resid 228 through 233 Processing helix chain 'I' and resid 235 through 250 removed outlier: 3.948A pdb=" N ALA I 250 " --> pdb=" O LEU I 246 " (cutoff:3.500A) Processing helix chain 'I' and resid 276 through 287 Processing helix chain 'I' and resid 308 through 319 Processing helix chain 'I' and resid 324 through 335 Processing helix chain 'I' and resid 342 through 347 Processing helix chain 'I' and resid 419 through 424 Processing helix chain 'I' and resid 445 through 450 removed outlier: 3.503A pdb=" N CYS I 450 " --> pdb=" O LEU I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 451 through 456 removed outlier: 4.116A pdb=" N HIS I 455 " --> pdb=" O HIS I 451 " (cutoff:3.500A) Processing helix chain 'I' and resid 457 through 468 removed outlier: 3.542A pdb=" N GLY I 468 " --> pdb=" O PHE I 464 " (cutoff:3.500A) Processing helix chain 'I' and resid 472 through 477 removed outlier: 4.143A pdb=" N ARG I 477 " --> pdb=" O PRO I 473 " (cutoff:3.500A) Processing helix chain 'I' and resid 490 through 500 Proline residue: I 496 - end of helix removed outlier: 3.652A pdb=" N TYR I 499 " --> pdb=" O ILE I 495 " (cutoff:3.500A) Processing helix chain 'I' and resid 508 through 513 Processing helix chain 'I' and resid 514 through 516 No H-bonds generated for 'chain 'I' and resid 514 through 516' Processing helix chain 'I' and resid 518 through 523 removed outlier: 3.756A pdb=" N TYR I 522 " --> pdb=" O THR I 519 " (cutoff:3.500A) Processing helix chain 'I' and resid 526 through 532 removed outlier: 4.311A pdb=" N TYR I 530 " --> pdb=" O ILE I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 557 through 561 Processing helix chain 'I' and resid 567 through 582 Processing helix chain 'I' and resid 590 through 603 Processing helix chain 'I' and resid 608 through 618 Processing helix chain 'I' and resid 620 through 627 removed outlier: 3.637A pdb=" N ILE I 627 " --> pdb=" O ALA I 623 " (cutoff:3.500A) Processing helix chain 'I' and resid 627 through 642 Processing helix chain 'I' and resid 650 through 661 Processing helix chain 'I' and resid 667 through 689 Processing helix chain 'I' and resid 702 through 708 removed outlier: 3.792A pdb=" N TYR I 706 " --> pdb=" O PRO I 702 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL I 707 " --> pdb=" O LEU I 703 " (cutoff:3.500A) Processing helix chain 'I' and resid 753 through 759 Processing helix chain 'I' and resid 760 through 762 No H-bonds generated for 'chain 'I' and resid 760 through 762' Processing helix chain 'I' and resid 774 through 787 Processing helix chain 'I' and resid 787 through 794 removed outlier: 3.547A pdb=" N ALA I 791 " --> pdb=" O CYS I 787 " (cutoff:3.500A) Processing helix chain 'I' and resid 803 through 813 Processing helix chain 'I' and resid 814 through 819 Processing helix chain 'I' and resid 846 through 854 Processing helix chain 'I' and resid 854 through 866 removed outlier: 5.802A pdb=" N ASP I 863 " --> pdb=" O GLU I 859 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N VAL I 864 " --> pdb=" O LEU I 860 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR I 866 " --> pdb=" O GLU I 862 " (cutoff:3.500A) Processing helix chain 'I' and resid 871 through 881 Processing helix chain 'I' and resid 882 through 886 Processing helix chain 'I' and resid 945 through 953 Processing helix chain 'I' and resid 953 through 963 Processing helix chain 'I' and resid 964 through 967 Processing helix chain 'I' and resid 988 through 998 removed outlier: 4.030A pdb=" N SER I 992 " --> pdb=" O ARG I 988 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N THR I 997 " --> pdb=" O ARG I 993 " (cutoff:3.500A) Processing helix chain 'I' and resid 1001 through 1011 removed outlier: 3.557A pdb=" N VAL I1005 " --> pdb=" O VAL I1001 " (cutoff:3.500A) Processing helix chain 'I' and resid 1016 through 1026 Processing helix chain 'I' and resid 1112 through 1117 Processing helix chain 'I' and resid 1124 through 1136 Processing helix chain 'I' and resid 1143 through 1154 Processing helix chain 'I' and resid 1182 through 1188 removed outlier: 4.022A pdb=" N ILE I1188 " --> pdb=" O TYR I1185 " (cutoff:3.500A) Processing helix chain 'I' and resid 1198 through 1202 Processing helix chain 'I' and resid 1206 through 1216 Processing helix chain 'I' and resid 1230 through 1235 removed outlier: 4.072A pdb=" N GLN I1235 " --> pdb=" O PRO I1231 " (cutoff:3.500A) Processing helix chain 'I' and resid 1238 through 1245 Processing helix chain 'I' and resid 1245 through 1252 removed outlier: 3.793A pdb=" N ARG I1251 " --> pdb=" O ARG I1247 " (cutoff:3.500A) Processing helix chain 'I' and resid 1262 through 1267 Processing helix chain 'I' and resid 1267 through 1274 Processing helix chain 'I' and resid 1277 through 1288 Processing helix chain 'I' and resid 1313 through 1319 removed outlier: 4.306A pdb=" N LEU I1317 " --> pdb=" O ASN I1313 " (cutoff:3.500A) Processing helix chain 'I' and resid 1329 through 1339 removed outlier: 3.556A pdb=" N MET I1333 " --> pdb=" O THR I1329 " (cutoff:3.500A) Processing helix chain 'I' and resid 1342 through 1346 Processing helix chain 'J' and resid 42 through 47 removed outlier: 3.820A pdb=" N ARG J 45 " --> pdb=" O ASP J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 75 removed outlier: 6.663A pdb=" N GLY J 70 " --> pdb=" O LEU J 67 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N LEU J 71 " --> pdb=" O THR J 68 " (cutoff:3.500A) Processing helix chain 'J' and resid 82 through 84 No H-bonds generated for 'chain 'J' and resid 82 through 84' Processing helix chain 'J' and resid 133 through 141 Processing helix chain 'J' and resid 146 through 187 Processing helix chain 'J' and resid 189 through 200 Processing helix chain 'J' and resid 201 through 203 No H-bonds generated for 'chain 'J' and resid 201 through 203' Processing helix chain 'J' and resid 208 through 226 Processing helix chain 'J' and resid 228 through 233 Processing helix chain 'J' and resid 235 through 250 removed outlier: 4.003A pdb=" N ALA J 250 " --> pdb=" O LEU J 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 276 through 287 Processing helix chain 'J' and resid 308 through 319 Processing helix chain 'J' and resid 324 through 335 Processing helix chain 'J' and resid 342 through 347 Processing helix chain 'J' and resid 419 through 424 Processing helix chain 'J' and resid 445 through 450 removed outlier: 3.663A pdb=" N CYS J 450 " --> pdb=" O LEU J 446 " (cutoff:3.500A) Processing helix chain 'J' and resid 451 through 456 removed outlier: 4.048A pdb=" N HIS J 455 " --> pdb=" O HIS J 451 " (cutoff:3.500A) Processing helix chain 'J' and resid 457 through 468 removed outlier: 3.564A pdb=" N GLY J 468 " --> pdb=" O PHE J 464 " (cutoff:3.500A) Processing helix chain 'J' and resid 472 through 480 removed outlier: 4.293A pdb=" N ARG J 477 " --> pdb=" O PRO J 473 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LEU J 478 " --> pdb=" O ALA J 474 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU J 480 " --> pdb=" O GLN J 476 " (cutoff:3.500A) Processing helix chain 'J' and resid 494 through 501 removed outlier: 4.242A pdb=" N VAL J 501 " --> pdb=" O HIS J 497 " (cutoff:3.500A) Processing helix chain 'J' and resid 508 through 514 removed outlier: 3.774A pdb=" N GLN J 514 " --> pdb=" O ASN J 510 " (cutoff:3.500A) Processing helix chain 'J' and resid 517 through 522 removed outlier: 4.240A pdb=" N TYR J 522 " --> pdb=" O VAL J 518 " (cutoff:3.500A) Processing helix chain 'J' and resid 526 through 532 removed outlier: 4.139A pdb=" N TYR J 530 " --> pdb=" O ILE J 527 " (cutoff:3.500A) Processing helix chain 'J' and resid 557 through 561 Processing helix chain 'J' and resid 562 through 566 Processing helix chain 'J' and resid 567 through 582 Processing helix chain 'J' and resid 590 through 603 Processing helix chain 'J' and resid 608 through 618 removed outlier: 3.901A pdb=" N LEU J 612 " --> pdb=" O GLU J 608 " (cutoff:3.500A) Processing helix chain 'J' and resid 620 through 627 Processing helix chain 'J' and resid 627 through 642 Processing helix chain 'J' and resid 650 through 661 Processing helix chain 'J' and resid 662 through 664 No H-bonds generated for 'chain 'J' and resid 662 through 664' Processing helix chain 'J' and resid 667 through 689 removed outlier: 3.583A pdb=" N LEU J 671 " --> pdb=" O PRO J 667 " (cutoff:3.500A) Processing helix chain 'J' and resid 702 through 708 removed outlier: 3.579A pdb=" N TYR J 706 " --> pdb=" O PRO J 702 " (cutoff:3.500A) Processing helix chain 'J' and resid 709 through 712 Processing helix chain 'J' and resid 740 through 742 No H-bonds generated for 'chain 'J' and resid 740 through 742' Processing helix chain 'J' and resid 753 through 759 Processing helix chain 'J' and resid 774 through 787 Processing helix chain 'J' and resid 787 through 794 Processing helix chain 'J' and resid 803 through 813 Processing helix chain 'J' and resid 814 through 819 Processing helix chain 'J' and resid 846 through 854 Processing helix chain 'J' and resid 854 through 862 Processing helix chain 'J' and resid 871 through 881 removed outlier: 3.505A pdb=" N LEU J 879 " --> pdb=" O ALA J 875 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU J 881 " --> pdb=" O ARG J 877 " (cutoff:3.500A) Processing helix chain 'J' and resid 882 through 886 Processing helix chain 'J' and resid 930 through 932 No H-bonds generated for 'chain 'J' and resid 930 through 932' Processing helix chain 'J' and resid 945 through 953 Processing helix chain 'J' and resid 953 through 963 Processing helix chain 'J' and resid 964 through 967 Processing helix chain 'J' and resid 981 through 985 Processing helix chain 'J' and resid 988 through 996 removed outlier: 4.100A pdb=" N SER J 992 " --> pdb=" O ARG J 988 " (cutoff:3.500A) Processing helix chain 'J' and resid 1001 through 1011 removed outlier: 3.535A pdb=" N VAL J1005 " --> pdb=" O VAL J1001 " (cutoff:3.500A) Processing helix chain 'J' and resid 1016 through 1026 Processing helix chain 'J' and resid 1112 through 1117 Processing helix chain 'J' and resid 1124 through 1136 Processing helix chain 'J' and resid 1145 through 1150 Processing helix chain 'J' and resid 1151 through 1154 removed outlier: 3.739A pdb=" N GLY J1154 " --> pdb=" O LEU J1151 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 1151 through 1154' Processing helix chain 'J' and resid 1182 through 1187 Processing helix chain 'J' and resid 1206 through 1216 Processing helix chain 'J' and resid 1230 through 1235 removed outlier: 4.127A pdb=" N GLN J1235 " --> pdb=" O PRO J1231 " (cutoff:3.500A) Processing helix chain 'J' and resid 1238 through 1245 Processing helix chain 'J' and resid 1245 through 1252 Processing helix chain 'J' and resid 1262 through 1267 removed outlier: 3.623A pdb=" N PHE J1266 " --> pdb=" O CYS J1262 " (cutoff:3.500A) Processing helix chain 'J' and resid 1267 through 1274 Processing helix chain 'J' and resid 1277 through 1288 Processing helix chain 'J' and resid 1313 through 1319 removed outlier: 4.066A pdb=" N LEU J1317 " --> pdb=" O ASN J1313 " (cutoff:3.500A) Processing helix chain 'J' and resid 1329 through 1339 removed outlier: 3.631A pdb=" N MET J1333 " --> pdb=" O THR J1329 " (cutoff:3.500A) Processing helix chain 'J' and resid 1342 through 1346 removed outlier: 3.513A pdb=" N THR J1346 " --> pdb=" O ALA J1343 " (cutoff:3.500A) Processing helix chain 'J' and resid 1365 through 1370 removed outlier: 4.317A pdb=" N SER J1370 " --> pdb=" O MET J1366 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 14 removed outlier: 3.916A pdb=" N LEU K 9 " --> pdb=" O SER K 5 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU K 10 " --> pdb=" O ALA K 6 " (cutoff:3.500A) Proline residue: K 11 - end of helix Processing helix chain 'K' and resid 17 through 28 removed outlier: 4.022A pdb=" N THR K 21 " --> pdb=" O THR K 17 " (cutoff:3.500A) Processing helix chain 'K' and resid 30 through 39 Processing helix chain 'K' and resid 42 through 46 removed outlier: 3.881A pdb=" N TYR K 46 " --> pdb=" O PRO K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 73 Processing helix chain 'K' and resid 133 through 141 Processing helix chain 'K' and resid 146 through 187 Processing helix chain 'K' and resid 189 through 200 Processing helix chain 'K' and resid 208 through 226 Processing helix chain 'K' and resid 228 through 233 Processing helix chain 'K' and resid 235 through 250 removed outlier: 4.376A pdb=" N ALA K 250 " --> pdb=" O LEU K 246 " (cutoff:3.500A) Processing helix chain 'K' and resid 276 through 287 Processing helix chain 'K' and resid 308 through 319 Processing helix chain 'K' and resid 324 through 335 Processing helix chain 'K' and resid 372 through 377 removed outlier: 3.663A pdb=" N TYR K 376 " --> pdb=" O LEU K 372 " (cutoff:3.500A) Processing helix chain 'K' and resid 402 through 405 Processing helix chain 'K' and resid 419 through 424 Processing helix chain 'K' and resid 441 through 444 Processing helix chain 'K' and resid 445 through 450 Processing helix chain 'K' and resid 451 through 456 removed outlier: 4.154A pdb=" N HIS K 455 " --> pdb=" O HIS K 451 " (cutoff:3.500A) Processing helix chain 'K' and resid 457 through 467 Processing helix chain 'K' and resid 472 through 480 removed outlier: 4.488A pdb=" N ARG K 477 " --> pdb=" O ALA K 474 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU K 480 " --> pdb=" O ARG K 477 " (cutoff:3.500A) Processing helix chain 'K' and resid 490 through 501 Proline residue: K 496 - end of helix removed outlier: 3.687A pdb=" N TYR K 499 " --> pdb=" O ILE K 495 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL K 501 " --> pdb=" O HIS K 497 " (cutoff:3.500A) Processing helix chain 'K' and resid 508 through 514 removed outlier: 3.982A pdb=" N GLN K 514 " --> pdb=" O ASN K 510 " (cutoff:3.500A) Processing helix chain 'K' and resid 526 through 532 removed outlier: 3.531A pdb=" N LEU K 529 " --> pdb=" O ASN K 526 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N TYR K 530 " --> pdb=" O ILE K 527 " (cutoff:3.500A) Processing helix chain 'K' and resid 557 through 561 Processing helix chain 'K' and resid 567 through 582 Processing helix chain 'K' and resid 590 through 602 Processing helix chain 'K' and resid 608 through 618 removed outlier: 3.520A pdb=" N LEU K 612 " --> pdb=" O GLU K 608 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 642 removed outlier: 5.198A pdb=" N THR K 629 " --> pdb=" O LEU K 625 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N PHE K 630 " --> pdb=" O LEU K 626 " (cutoff:3.500A) Processing helix chain 'K' and resid 650 through 661 Processing helix chain 'K' and resid 667 through 689 removed outlier: 3.711A pdb=" N ALA K 689 " --> pdb=" O THR K 685 " (cutoff:3.500A) Processing helix chain 'K' and resid 740 through 742 No H-bonds generated for 'chain 'K' and resid 740 through 742' Processing helix chain 'K' and resid 753 through 759 Processing helix chain 'K' and resid 760 through 762 No H-bonds generated for 'chain 'K' and resid 760 through 762' Processing helix chain 'K' and resid 774 through 787 Processing helix chain 'K' and resid 787 through 794 Processing helix chain 'K' and resid 803 through 813 Processing helix chain 'K' and resid 814 through 819 Processing helix chain 'K' and resid 845 through 854 Processing helix chain 'K' and resid 854 through 866 removed outlier: 3.607A pdb=" N GLU K 862 " --> pdb=" O THR K 858 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N ASP K 863 " --> pdb=" O GLU K 859 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N VAL K 864 " --> pdb=" O LEU K 860 " (cutoff:3.500A) Processing helix chain 'K' and resid 871 through 881 Processing helix chain 'K' and resid 882 through 885 Processing helix chain 'K' and resid 945 through 953 Processing helix chain 'K' and resid 953 through 963 Processing helix chain 'K' and resid 964 through 968 removed outlier: 3.824A pdb=" N ARG K 968 " --> pdb=" O HIS K 965 " (cutoff:3.500A) Processing helix chain 'K' and resid 988 through 998 removed outlier: 3.778A pdb=" N SER K 992 " --> pdb=" O ARG K 988 " (cutoff:3.500A) Processing helix chain 'K' and resid 1001 through 1011 removed outlier: 3.736A pdb=" N VAL K1005 " --> pdb=" O VAL K1001 " (cutoff:3.500A) Processing helix chain 'K' and resid 1016 through 1026 Processing helix chain 'K' and resid 1112 through 1117 Processing helix chain 'K' and resid 1124 through 1135 Processing helix chain 'K' and resid 1145 through 1152 Processing helix chain 'K' and resid 1182 through 1188 removed outlier: 4.038A pdb=" N ILE K1188 " --> pdb=" O TYR K1185 " (cutoff:3.500A) Processing helix chain 'K' and resid 1198 through 1202 Processing helix chain 'K' and resid 1206 through 1216 Processing helix chain 'K' and resid 1230 through 1235 removed outlier: 4.593A pdb=" N GLN K1235 " --> pdb=" O PRO K1231 " (cutoff:3.500A) Processing helix chain 'K' and resid 1238 through 1245 Processing helix chain 'K' and resid 1245 through 1253 Processing helix chain 'K' and resid 1262 through 1267 Processing helix chain 'K' and resid 1267 through 1274 Processing helix chain 'K' and resid 1277 through 1288 Processing helix chain 'K' and resid 1313 through 1319 removed outlier: 4.035A pdb=" N LEU K1317 " --> pdb=" O ASN K1313 " (cutoff:3.500A) Processing helix chain 'K' and resid 1329 through 1339 Processing helix chain 'K' and resid 1365 through 1370 removed outlier: 4.378A pdb=" N SER K1370 " --> pdb=" O MET K1366 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 10 removed outlier: 3.941A pdb=" N LEU L 7 " --> pdb=" O ASN L 3 " (cutoff:3.500A) Processing helix chain 'L' and resid 22 through 29 Processing helix chain 'L' and resid 42 through 47 removed outlier: 4.103A pdb=" N ARG L 45 " --> pdb=" O ASP L 42 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 73 Processing helix chain 'L' and resid 82 through 84 No H-bonds generated for 'chain 'L' and resid 82 through 84' Processing helix chain 'L' and resid 133 through 141 Processing helix chain 'L' and resid 146 through 187 Processing helix chain 'L' and resid 189 through 200 Processing helix chain 'L' and resid 201 through 203 No H-bonds generated for 'chain 'L' and resid 201 through 203' Processing helix chain 'L' and resid 208 through 226 Processing helix chain 'L' and resid 228 through 233 Processing helix chain 'L' and resid 235 through 250 removed outlier: 4.016A pdb=" N ALA L 250 " --> pdb=" O LEU L 246 " (cutoff:3.500A) Processing helix chain 'L' and resid 276 through 287 Processing helix chain 'L' and resid 308 through 319 Processing helix chain 'L' and resid 324 through 335 Processing helix chain 'L' and resid 342 through 347 Processing helix chain 'L' and resid 372 through 377 removed outlier: 3.728A pdb=" N TYR L 376 " --> pdb=" O LEU L 372 " (cutoff:3.500A) Processing helix chain 'L' and resid 402 through 405 removed outlier: 3.630A pdb=" N ARG L 405 " --> pdb=" O PRO L 402 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 402 through 405' Processing helix chain 'L' and resid 419 through 424 Processing helix chain 'L' and resid 445 through 450 removed outlier: 3.558A pdb=" N CYS L 450 " --> pdb=" O LEU L 446 " (cutoff:3.500A) Processing helix chain 'L' and resid 451 through 456 removed outlier: 4.142A pdb=" N HIS L 455 " --> pdb=" O HIS L 451 " (cutoff:3.500A) Processing helix chain 'L' and resid 457 through 468 removed outlier: 3.791A pdb=" N GLY L 468 " --> pdb=" O PHE L 464 " (cutoff:3.500A) Processing helix chain 'L' and resid 472 through 480 removed outlier: 4.130A pdb=" N ARG L 477 " --> pdb=" O PRO L 473 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N LEU L 478 " --> pdb=" O ALA L 474 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU L 480 " --> pdb=" O GLN L 476 " (cutoff:3.500A) Processing helix chain 'L' and resid 490 through 501 Proline residue: L 496 - end of helix removed outlier: 4.048A pdb=" N VAL L 501 " --> pdb=" O HIS L 497 " (cutoff:3.500A) Processing helix chain 'L' and resid 508 through 514 removed outlier: 3.718A pdb=" N GLN L 514 " --> pdb=" O ASN L 510 " (cutoff:3.500A) Processing helix chain 'L' and resid 517 through 522 removed outlier: 4.172A pdb=" N TYR L 522 " --> pdb=" O VAL L 518 " (cutoff:3.500A) Processing helix chain 'L' and resid 526 through 531 removed outlier: 3.948A pdb=" N TYR L 530 " --> pdb=" O ILE L 527 " (cutoff:3.500A) Processing helix chain 'L' and resid 557 through 561 Processing helix chain 'L' and resid 567 through 582 Processing helix chain 'L' and resid 590 through 603 Processing helix chain 'L' and resid 608 through 618 Processing helix chain 'L' and resid 620 through 642 removed outlier: 5.632A pdb=" N THR L 629 " --> pdb=" O LEU L 625 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N PHE L 630 " --> pdb=" O LEU L 626 " (cutoff:3.500A) Processing helix chain 'L' and resid 650 through 661 Processing helix chain 'L' and resid 667 through 689 removed outlier: 3.502A pdb=" N LEU L 671 " --> pdb=" O PRO L 667 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N TYR L 674 " --> pdb=" O LEU L 670 " (cutoff:3.500A) Processing helix chain 'L' and resid 702 through 708 removed outlier: 3.927A pdb=" N TYR L 706 " --> pdb=" O PRO L 702 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL L 707 " --> pdb=" O LEU L 703 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN L 708 " --> pdb=" O SER L 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 702 through 708' Processing helix chain 'L' and resid 740 through 742 No H-bonds generated for 'chain 'L' and resid 740 through 742' Processing helix chain 'L' and resid 753 through 759 Processing helix chain 'L' and resid 774 through 787 Processing helix chain 'L' and resid 787 through 794 Processing helix chain 'L' and resid 803 through 813 removed outlier: 3.775A pdb=" N VAL L 809 " --> pdb=" O LYS L 805 " (cutoff:3.500A) Processing helix chain 'L' and resid 814 through 819 Processing helix chain 'L' and resid 846 through 853 Processing helix chain 'L' and resid 853 through 861 removed outlier: 3.514A pdb=" N LEU L 857 " --> pdb=" O VAL L 853 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N GLU L 859 " --> pdb=" O GLU L 855 " (cutoff:3.500A) Processing helix chain 'L' and resid 861 through 866 removed outlier: 3.722A pdb=" N THR L 866 " --> pdb=" O GLU L 862 " (cutoff:3.500A) Processing helix chain 'L' and resid 871 through 881 removed outlier: 3.502A pdb=" N LEU L 881 " --> pdb=" O ARG L 877 " (cutoff:3.500A) Processing helix chain 'L' and resid 882 through 886 Processing helix chain 'L' and resid 945 through 953 Processing helix chain 'L' and resid 953 through 963 removed outlier: 3.566A pdb=" N LYS L 957 " --> pdb=" O SER L 953 " (cutoff:3.500A) Processing helix chain 'L' and resid 964 through 967 Processing helix chain 'L' and resid 976 through 980 removed outlier: 3.519A pdb=" N ALA L 980 " --> pdb=" O THR L 977 " (cutoff:3.500A) Processing helix chain 'L' and resid 988 through 996 removed outlier: 4.089A pdb=" N SER L 992 " --> pdb=" O ARG L 988 " (cutoff:3.500A) Processing helix chain 'L' and resid 1001 through 1011 removed outlier: 3.634A pdb=" N VAL L1005 " --> pdb=" O VAL L1001 " (cutoff:3.500A) Processing helix chain 'L' and resid 1016 through 1026 Processing helix chain 'L' and resid 1112 through 1117 removed outlier: 3.693A pdb=" N VAL L1116 " --> pdb=" O ASP L1112 " (cutoff:3.500A) Processing helix chain 'L' and resid 1124 through 1136 Processing helix chain 'L' and resid 1143 through 1153 Processing helix chain 'L' and resid 1182 through 1188 removed outlier: 4.047A pdb=" N ILE L1188 " --> pdb=" O TYR L1185 " (cutoff:3.500A) Processing helix chain 'L' and resid 1198 through 1202 removed outlier: 3.831A pdb=" N ALA L1201 " --> pdb=" O CYS L1198 " (cutoff:3.500A) Processing helix chain 'L' and resid 1206 through 1216 Processing helix chain 'L' and resid 1238 through 1245 Processing helix chain 'L' and resid 1245 through 1252 removed outlier: 3.650A pdb=" N ARG L1251 " --> pdb=" O ARG L1247 " (cutoff:3.500A) Processing helix chain 'L' and resid 1262 through 1267 Processing helix chain 'L' and resid 1267 through 1274 Processing helix chain 'L' and resid 1277 through 1288 Processing helix chain 'L' and resid 1314 through 1319 Processing helix chain 'L' and resid 1329 through 1339 removed outlier: 3.553A pdb=" N MET L1333 " --> pdb=" O THR L1329 " (cutoff:3.500A) Processing helix chain 'L' and resid 1342 through 1346 removed outlier: 3.538A pdb=" N THR L1346 " --> pdb=" O ALA L1343 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 10 removed outlier: 3.744A pdb=" N LEU M 7 " --> pdb=" O ASN M 3 " (cutoff:3.500A) Processing helix chain 'M' and resid 22 through 29 Processing helix chain 'M' and resid 42 through 47 removed outlier: 3.945A pdb=" N ARG M 45 " --> pdb=" O ASP M 42 " (cutoff:3.500A) Processing helix chain 'M' and resid 69 through 73 Processing helix chain 'M' and resid 82 through 86 Processing helix chain 'M' and resid 133 through 141 Processing helix chain 'M' and resid 146 through 187 Processing helix chain 'M' and resid 189 through 199 Processing helix chain 'M' and resid 208 through 226 Processing helix chain 'M' and resid 228 through 233 Processing helix chain 'M' and resid 235 through 250 removed outlier: 4.045A pdb=" N ALA M 250 " --> pdb=" O LEU M 246 " (cutoff:3.500A) Processing helix chain 'M' and resid 276 through 287 Processing helix chain 'M' and resid 308 through 319 Processing helix chain 'M' and resid 324 through 335 Processing helix chain 'M' and resid 342 through 347 Processing helix chain 'M' and resid 372 through 377 removed outlier: 3.735A pdb=" N TYR M 376 " --> pdb=" O LEU M 372 " (cutoff:3.500A) Processing helix chain 'M' and resid 402 through 406 removed outlier: 3.714A pdb=" N ARG M 405 " --> pdb=" O PRO M 402 " (cutoff:3.500A) Processing helix chain 'M' and resid 419 through 424 Processing helix chain 'M' and resid 445 through 450 removed outlier: 3.631A pdb=" N CYS M 450 " --> pdb=" O LEU M 446 " (cutoff:3.500A) Processing helix chain 'M' and resid 451 through 456 removed outlier: 4.033A pdb=" N HIS M 455 " --> pdb=" O HIS M 451 " (cutoff:3.500A) Processing helix chain 'M' and resid 457 through 468 removed outlier: 3.627A pdb=" N GLY M 468 " --> pdb=" O PHE M 464 " (cutoff:3.500A) Processing helix chain 'M' and resid 472 through 480 removed outlier: 3.526A pdb=" N GLN M 476 " --> pdb=" O GLU M 472 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ARG M 477 " --> pdb=" O PRO M 473 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N LEU M 478 " --> pdb=" O ALA M 474 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU M 480 " --> pdb=" O GLN M 476 " (cutoff:3.500A) Processing helix chain 'M' and resid 489 through 493 removed outlier: 4.391A pdb=" N ALA M 492 " --> pdb=" O GLY M 489 " (cutoff:3.500A) Processing helix chain 'M' and resid 494 through 501 removed outlier: 3.647A pdb=" N PHE M 498 " --> pdb=" O ARG M 494 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N TYR M 499 " --> pdb=" O ILE M 495 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N VAL M 501 " --> pdb=" O HIS M 497 " (cutoff:3.500A) Processing helix chain 'M' and resid 508 through 515 removed outlier: 3.684A pdb=" N GLN M 514 " --> pdb=" O ASN M 510 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ASP M 515 " --> pdb=" O GLU M 511 " (cutoff:3.500A) Processing helix chain 'M' and resid 517 through 522 removed outlier: 4.245A pdb=" N TYR M 522 " --> pdb=" O VAL M 518 " (cutoff:3.500A) Processing helix chain 'M' and resid 526 through 532 removed outlier: 4.477A pdb=" N TYR M 530 " --> pdb=" O ILE M 527 " (cutoff:3.500A) Processing helix chain 'M' and resid 557 through 561 Processing helix chain 'M' and resid 567 through 582 Processing helix chain 'M' and resid 590 through 602 Processing helix chain 'M' and resid 608 through 618 removed outlier: 3.644A pdb=" N LEU M 612 " --> pdb=" O GLU M 608 " (cutoff:3.500A) Processing helix chain 'M' and resid 620 through 627 Processing helix chain 'M' and resid 627 through 642 Processing helix chain 'M' and resid 650 through 661 Processing helix chain 'M' and resid 667 through 689 removed outlier: 3.660A pdb=" N TYR M 674 " --> pdb=" O LEU M 670 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE M 687 " --> pdb=" O LEU M 683 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ALA M 689 " --> pdb=" O THR M 685 " (cutoff:3.500A) Processing helix chain 'M' and resid 702 through 708 removed outlier: 3.908A pdb=" N TYR M 706 " --> pdb=" O PRO M 702 " (cutoff:3.500A) Processing helix chain 'M' and resid 740 through 742 No H-bonds generated for 'chain 'M' and resid 740 through 742' Processing helix chain 'M' and resid 753 through 759 Processing helix chain 'M' and resid 774 through 787 Processing helix chain 'M' and resid 787 through 794 removed outlier: 3.514A pdb=" N ALA M 791 " --> pdb=" O CYS M 787 " (cutoff:3.500A) Processing helix chain 'M' and resid 803 through 813 Processing helix chain 'M' and resid 814 through 819 Processing helix chain 'M' and resid 846 through 854 Processing helix chain 'M' and resid 854 through 862 Processing helix chain 'M' and resid 871 through 881 removed outlier: 3.721A pdb=" N LEU M 881 " --> pdb=" O ARG M 877 " (cutoff:3.500A) Processing helix chain 'M' and resid 882 through 886 Processing helix chain 'M' and resid 928 through 932 removed outlier: 3.868A pdb=" N ILE M 931 " --> pdb=" O LYS M 928 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLU M 932 " --> pdb=" O THR M 929 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 928 through 932' Processing helix chain 'M' and resid 945 through 953 Processing helix chain 'M' and resid 953 through 963 Processing helix chain 'M' and resid 964 through 967 Processing helix chain 'M' and resid 988 through 998 removed outlier: 4.002A pdb=" N SER M 992 " --> pdb=" O ARG M 988 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N THR M 997 " --> pdb=" O ARG M 993 " (cutoff:3.500A) Processing helix chain 'M' and resid 1001 through 1011 removed outlier: 3.786A pdb=" N VAL M1005 " --> pdb=" O VAL M1001 " (cutoff:3.500A) Processing helix chain 'M' and resid 1016 through 1026 Processing helix chain 'M' and resid 1112 through 1117 removed outlier: 3.588A pdb=" N VAL M1116 " --> pdb=" O ASP M1112 " (cutoff:3.500A) Processing helix chain 'M' and resid 1124 through 1136 Processing helix chain 'M' and resid 1143 through 1154 Processing helix chain 'M' and resid 1182 through 1187 Processing helix chain 'M' and resid 1198 through 1202 Processing helix chain 'M' and resid 1206 through 1215 Processing helix chain 'M' and resid 1238 through 1245 Processing helix chain 'M' and resid 1245 through 1250 Processing helix chain 'M' and resid 1262 through 1267 Processing helix chain 'M' and resid 1267 through 1275 removed outlier: 3.543A pdb=" N ILE M1271 " --> pdb=" O ASN M1267 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASN M1275 " --> pdb=" O ILE M1271 " (cutoff:3.500A) Processing helix chain 'M' and resid 1277 through 1288 Processing helix chain 'M' and resid 1314 through 1319 Processing helix chain 'M' and resid 1329 through 1339 removed outlier: 3.572A pdb=" N MET M1333 " --> pdb=" O THR M1329 " (cutoff:3.500A) Processing helix chain 'M' and resid 1342 through 1346 removed outlier: 3.533A pdb=" N THR M1346 " --> pdb=" O ALA M1343 " (cutoff:3.500A) Processing helix chain 'N' and resid 14 through 25 Processing helix chain 'N' and resid 37 through 50 removed outlier: 4.251A pdb=" N SER N 45 " --> pdb=" O ALA N 41 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYS N 46 " --> pdb=" O THR N 42 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG N 49 " --> pdb=" O SER N 45 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET N 50 " --> pdb=" O LYS N 46 " (cutoff:3.500A) Processing helix chain 'N' and resid 56 through 73 removed outlier: 4.086A pdb=" N PHE N 60 " --> pdb=" O ASP N 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 25 Processing helix chain 'O' and resid 33 through 36 removed outlier: 3.516A pdb=" N THR O 36 " --> pdb=" O SER O 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 33 through 36' Processing helix chain 'O' and resid 37 through 50 removed outlier: 4.138A pdb=" N SER O 45 " --> pdb=" O ALA O 41 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LYS O 46 " --> pdb=" O THR O 42 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG O 49 " --> pdb=" O SER O 45 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N MET O 50 " --> pdb=" O LYS O 46 " (cutoff:3.500A) Processing helix chain 'O' and resid 56 through 72 removed outlier: 4.075A pdb=" N PHE O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) Processing helix chain 'P' and resid 14 through 25 Processing helix chain 'P' and resid 37 through 43 Processing helix chain 'P' and resid 43 through 48 Processing helix chain 'P' and resid 56 through 73 removed outlier: 4.162A pdb=" N PHE P 60 " --> pdb=" O ASP P 56 " (cutoff:3.500A) Processing helix chain 'Q' and resid 14 through 24 Processing helix chain 'Q' and resid 37 through 49 removed outlier: 4.259A pdb=" N SER Q 45 " --> pdb=" O ALA Q 41 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYS Q 46 " --> pdb=" O THR Q 42 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG Q 49 " --> pdb=" O SER Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 56 through 73 removed outlier: 4.123A pdb=" N PHE Q 60 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 14 through 25 removed outlier: 3.795A pdb=" N HIS R 18 " --> pdb=" O ARG R 14 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 50 removed outlier: 4.454A pdb=" N SER R 45 " --> pdb=" O ALA R 41 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N LYS R 46 " --> pdb=" O THR R 42 " (cutoff:3.500A) Processing helix chain 'R' and resid 56 through 73 removed outlier: 3.753A pdb=" N PHE R 60 " --> pdb=" O ASP R 56 " (cutoff:3.500A) Processing helix chain 'S' and resid 14 through 25 Processing helix chain 'S' and resid 33 through 36 Processing helix chain 'S' and resid 37 through 50 removed outlier: 4.016A pdb=" N SER S 45 " --> pdb=" O ALA S 41 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N LYS S 46 " --> pdb=" O THR S 42 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG S 49 " --> pdb=" O SER S 45 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N MET S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 56 through 72 removed outlier: 4.142A pdb=" N PHE S 60 " --> pdb=" O ASP S 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 211 through 223 Processing helix chain 'T' and resid 223 through 237 Processing helix chain 'U' and resid 17 through 27 Processing helix chain 'U' and resid 44 through 46 No H-bonds generated for 'chain 'U' and resid 44 through 46' Processing helix chain 'U' and resid 57 through 68 removed outlier: 4.149A pdb=" N LEU U 61 " --> pdb=" O GLY U 57 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 158 removed outlier: 3.622A pdb=" N LEU U 158 " --> pdb=" O GLY U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 161 through 173 removed outlier: 4.584A pdb=" N ALA U 167 " --> pdb=" O GLU U 163 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ALA U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 211 Processing helix chain 'U' and resid 212 through 226 removed outlier: 5.198A pdb=" N VAL U 219 " --> pdb=" O THR U 215 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ARG U 220 " --> pdb=" O MET U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 246 removed outlier: 3.607A pdb=" N LEU U 237 " --> pdb=" O LYS U 233 " (cutoff:3.500A) Processing helix chain 'U' and resid 260 through 280 Processing helix chain 'V' and resid 17 through 26 removed outlier: 3.799A pdb=" N LYS V 26 " --> pdb=" O GLY V 22 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 46 No H-bonds generated for 'chain 'V' and resid 44 through 46' Processing helix chain 'V' and resid 57 through 68 removed outlier: 3.873A pdb=" N ASN V 67 " --> pdb=" O GLY V 63 " (cutoff:3.500A) Processing helix chain 'V' and resid 140 through 156 Processing helix chain 'V' and resid 157 through 160 removed outlier: 3.897A pdb=" N ARG V 160 " --> pdb=" O SER V 157 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 157 through 160' Processing helix chain 'V' and resid 162 through 173 Processing helix chain 'V' and resid 194 through 226 removed outlier: 5.135A pdb=" N MET V 216 " --> pdb=" O SER V 212 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N THR V 217 " --> pdb=" O GLU V 213 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLU V 225 " --> pdb=" O LYS V 221 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 246 Processing helix chain 'V' and resid 247 through 249 No H-bonds generated for 'chain 'V' and resid 247 through 249' Processing helix chain 'V' and resid 260 through 283 removed outlier: 3.750A pdb=" N LEU V 278 " --> pdb=" O MET V 274 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP V 279 " --> pdb=" O LEU V 275 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ASP V 280 " --> pdb=" O ARG V 276 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N LEU V 281 " --> pdb=" O GLN V 277 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ARG V 283 " --> pdb=" O ASP V 279 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 8 Processing helix chain 'W' and resid 18 through 28 Processing helix chain 'W' and resid 55 through 57 No H-bonds generated for 'chain 'W' and resid 55 through 57' Processing helix chain 'W' and resid 84 through 91 removed outlier: 3.701A pdb=" N ILE W 89 " --> pdb=" O TYR W 85 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG W 90 " --> pdb=" O LEU W 86 " (cutoff:3.500A) Processing helix chain 'W' and resid 95 through 106 Processing helix chain 'W' and resid 108 through 121 removed outlier: 4.112A pdb=" N GLY W 121 " --> pdb=" O TRP W 117 " (cutoff:3.500A) Processing helix chain 'W' and resid 124 through 127 Processing helix chain 'W' and resid 211 through 223 Processing helix chain 'W' and resid 223 through 237 Processing helix chain 'X' and resid 17 through 27 removed outlier: 3.530A pdb=" N LYS X 26 " --> pdb=" O GLY X 22 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU X 27 " --> pdb=" O LYS X 23 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 46 No H-bonds generated for 'chain 'X' and resid 44 through 46' Processing helix chain 'X' and resid 48 through 52 Processing helix chain 'X' and resid 57 through 68 removed outlier: 3.863A pdb=" N ASN X 67 " --> pdb=" O GLY X 63 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET X 68 " --> pdb=" O LEU X 64 " (cutoff:3.500A) Processing helix chain 'X' and resid 140 through 158 removed outlier: 3.887A pdb=" N LEU X 158 " --> pdb=" O GLY X 154 " (cutoff:3.500A) Processing helix chain 'X' and resid 161 through 173 Processing helix chain 'X' and resid 190 through 211 removed outlier: 3.846A pdb=" N ASP X 196 " --> pdb=" O HIS X 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 212 through 223 removed outlier: 4.574A pdb=" N VAL X 219 " --> pdb=" O THR X 215 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N ARG X 220 " --> pdb=" O MET X 216 " (cutoff:3.500A) Processing helix chain 'X' and resid 228 through 236 Processing helix chain 'X' and resid 260 through 281 removed outlier: 3.579A pdb=" N VAL X 273 " --> pdb=" O SER X 269 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU X 281 " --> pdb=" O GLN X 277 " (cutoff:3.500A) Processing helix chain 'Y' and resid 17 through 25 Processing helix chain 'Y' and resid 26 through 28 No H-bonds generated for 'chain 'Y' and resid 26 through 28' Processing helix chain 'Y' and resid 44 through 46 No H-bonds generated for 'chain 'Y' and resid 44 through 46' Processing helix chain 'Y' and resid 57 through 68 removed outlier: 3.688A pdb=" N ASN Y 67 " --> pdb=" O GLY Y 63 " (cutoff:3.500A) Processing helix chain 'Y' and resid 140 through 156 Processing helix chain 'Y' and resid 157 through 160 removed outlier: 3.784A pdb=" N ARG Y 160 " --> pdb=" O SER Y 157 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 157 through 160' Processing helix chain 'Y' and resid 162 through 173 Processing helix chain 'Y' and resid 194 through 224 removed outlier: 4.784A pdb=" N MET Y 216 " --> pdb=" O SER Y 212 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N THR Y 217 " --> pdb=" O GLU Y 213 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N TYR Y 218 " --> pdb=" O LEU Y 214 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS Y 221 " --> pdb=" O THR Y 217 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU Y 224 " --> pdb=" O ARG Y 220 " (cutoff:3.500A) Processing helix chain 'Y' and resid 229 through 245 removed outlier: 4.037A pdb=" N LYS Y 233 " --> pdb=" O MET Y 229 " (cutoff:3.500A) Processing helix chain 'Y' and resid 260 through 277 Processing helix chain 'Y' and resid 278 through 283 Processing helix chain 'Z' and resid 9 through 22 Processing helix chain 'Z' and resid 30 through 33 Processing helix chain 'Z' and resid 34 through 40 removed outlier: 3.836A pdb=" N LEU Z 38 " --> pdb=" O HIS Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 70 Processing helix chain 'Z' and resid 73 through 94 removed outlier: 3.560A pdb=" N GLU Z 79 " --> pdb=" O SER Z 75 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR Z 93 " --> pdb=" O ARG Z 89 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR Z 94 " --> pdb=" O ARG Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 98 through 112 removed outlier: 3.776A pdb=" N ALA Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N THR Z 112 " --> pdb=" O VAL Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 120 through 141 removed outlier: 3.644A pdb=" N ILE Z 124 " --> pdb=" O HIS Z 120 " (cutoff:3.500A) Processing helix chain 'Z' and resid 160 through 177 Processing helix chain 'Z' and resid 194 through 241 removed outlier: 4.274A pdb=" N MET Z 241 " --> pdb=" O LYS Z 237 " (cutoff:3.500A) Processing helix chain 'Z' and resid 244 through 255 Processing helix chain 'Z' and resid 260 through 274 removed outlier: 3.715A pdb=" N ASP Z 274 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) Processing helix chain 'Z' and resid 274 through 280 removed outlier: 4.224A pdb=" N TYR Z 278 " --> pdb=" O ASP Z 274 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ASP Z 280 " --> pdb=" O ASP Z 276 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 75 through 79 removed outlier: 4.776A pdb=" N ASP 11085 " --> pdb=" O TYR 1 119 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N TYR 1 119 " --> pdb=" O ASP 11085 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1' and resid 75 through 79 Processing sheet with id=AA3, first strand: chain '1' and resid 292 through 299 removed outlier: 13.366A pdb=" N SER 1 356 " --> pdb=" O ASN 1 371 " (cutoff:3.500A) removed outlier: 10.229A pdb=" N ASN 1 371 " --> pdb=" O SER 1 356 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ASP 1 358 " --> pdb=" O MET 1 369 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR 1 366 " --> pdb=" O ILE 1 269 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLY 1 271 " --> pdb=" O THR 1 366 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER 1 275 " --> pdb=" O GLU 1 370 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '1' and resid 1092 through 1102 removed outlier: 7.936A pdb=" N SER 11092 " --> pdb=" O GLY 11051 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N GLY 11051 " --> pdb=" O SER 11092 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N THR 11094 " --> pdb=" O TYR 11049 " (cutoff:3.500A) removed outlier: 7.309A pdb=" N TYR 11049 " --> pdb=" O THR 11094 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N VAL 11096 " --> pdb=" O LEU 11047 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N LEU 11047 " --> pdb=" O VAL 11096 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TYR 11098 " --> pdb=" O ASP 11045 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N GLU 11043 " --> pdb=" O ASN 11100 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N VAL 11102 " --> pdb=" O THR 11041 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N THR 11041 " --> pdb=" O VAL 11102 " (cutoff:3.500A) removed outlier: 9.059A pdb=" N LEU 11322 " --> pdb=" O ASP 1 390 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR 1 392 " --> pdb=" O LEU 11322 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '1' and resid 306 through 307 removed outlier: 6.613A pdb=" N VAL 1 306 " --> pdb=" O PHE K 50 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain '1' and resid 427 through 431 Processing sheet with id=AA7, first strand: chain '1' and resid 537 through 543 Processing sheet with id=AA8, first strand: chain '1' and resid 731 through 733 Processing sheet with id=AA9, first strand: chain '1' and resid 744 through 746 Processing sheet with id=AB1, first strand: chain '1' and resid 921 through 923 removed outlier: 3.970A pdb=" N GLY 1 799 " --> pdb=" O VAL 1 937 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '1' and resid 1326 through 1327 Processing sheet with id=AB3, first strand: chain 'E' and resid 14 through 15 Processing sheet with id=AB4, first strand: chain 'E' and resid 23 through 25 Processing sheet with id=AB5, first strand: chain 'F' and resid 183 through 184 Processing sheet with id=AB6, first strand: chain 'F' and resid 216 through 217 Processing sheet with id=AB7, first strand: chain 'G' and resid 94 through 97 removed outlier: 8.184A pdb=" N TYR G 331 " --> pdb=" O PRO G 22 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N HIS G 24 " --> pdb=" O LEU G 329 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N TRP G 330 " --> pdb=" O ARG G 313 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ARG G 313 " --> pdb=" O TRP G 330 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 90 through 92 removed outlier: 4.555A pdb=" N VAL G 43 " --> pdb=" O ALA G 92 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 101 through 102 Processing sheet with id=AC1, first strand: chain 'G' and resid 140 through 142 removed outlier: 3.614A pdb=" N ASP G 344 " --> pdb=" O LEU G 141 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 502 through 505 removed outlier: 5.667A pdb=" N ALA G 475 " --> pdb=" O GLY G 488 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N GLU G 490 " --> pdb=" O TRP G 473 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N TRP G 473 " --> pdb=" O GLU G 490 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ARG G 492 " --> pdb=" O GLN G 471 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N GLN G 471 " --> pdb=" O ARG G 492 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHE G 539 " --> pdb=" O LEU G 535 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'H' and resid 13 through 15 removed outlier: 6.226A pdb=" N PHE L 50 " --> pdb=" O LEU K 86 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N THR K 88 " --> pdb=" O PHE L 50 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEU K 92 " --> pdb=" O PHE L 54 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N THR L 56 " --> pdb=" O LEU K 92 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N HIS K 94 " --> pdb=" O THR L 56 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N CYS L 58 " --> pdb=" O HIS K 94 " (cutoff:3.500A) removed outlier: 7.865A pdb=" N GLN K 96 " --> pdb=" O CYS L 58 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR K 117 " --> pdb=" O ALA H 34 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ALA H 34 " --> pdb=" O THR K 117 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 13 through 15 Processing sheet with id=AC5, first strand: chain 'I' and resid 303 through 305 removed outlier: 4.876A pdb=" N ASP I1085 " --> pdb=" O TYR I 119 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N TYR I 119 " --> pdb=" O ASP I1085 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLY I 89 " --> pdb=" O SER I 120 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N LYS I 122 " --> pdb=" O THR I 87 " (cutoff:3.500A) removed outlier: 11.672A pdb=" N THR I 87 " --> pdb=" O LYS I 122 " (cutoff:3.500A) removed outlier: 8.019A pdb=" N PHE H 50 " --> pdb=" O THR I 87 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N GLY I 89 " --> pdb=" O PHE H 50 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ALA H 52 " --> pdb=" O GLY I 89 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N MET I 91 " --> pdb=" O ALA H 52 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N PHE H 54 " --> pdb=" O MET I 91 " (cutoff:3.500A) removed outlier: 9.854A pdb=" N PHE I 93 " --> pdb=" O PHE H 54 " (cutoff:3.500A) removed outlier: 8.619A pdb=" N THR H 56 " --> pdb=" O PHE I 93 " (cutoff:3.500A) removed outlier: 10.150A pdb=" N VAL I 95 " --> pdb=" O THR H 56 " (cutoff:3.500A) removed outlier: 9.025A pdb=" N CYS H 58 " --> pdb=" O VAL I 95 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N GLY L 14 " --> pdb=" O LEU I 339 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 320 through 322 removed outlier: 6.351A pdb=" N GLU H 51 " --> pdb=" O ILE I 321 " (cutoff:3.500A) removed outlier: 8.019A pdb=" N PHE H 50 " --> pdb=" O THR I 87 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N GLY I 89 " --> pdb=" O PHE H 50 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ALA H 52 " --> pdb=" O GLY I 89 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N MET I 91 " --> pdb=" O ALA H 52 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N PHE H 54 " --> pdb=" O MET I 91 " (cutoff:3.500A) removed outlier: 9.854A pdb=" N PHE I 93 " --> pdb=" O PHE H 54 " (cutoff:3.500A) removed outlier: 8.619A pdb=" N THR H 56 " --> pdb=" O PHE I 93 " (cutoff:3.500A) removed outlier: 10.150A pdb=" N VAL I 95 " --> pdb=" O THR H 56 " (cutoff:3.500A) removed outlier: 9.025A pdb=" N CYS H 58 " --> pdb=" O VAL I 95 " (cutoff:3.500A) removed outlier: 11.672A pdb=" N THR I 87 " --> pdb=" O LYS I 122 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N LYS I 122 " --> pdb=" O THR I 87 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLY I 89 " --> pdb=" O SER I 120 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR I 117 " --> pdb=" O ALA L 34 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA L 34 " --> pdb=" O THR I 117 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 75 through 79 Processing sheet with id=AC8, first strand: chain 'H' and resid 91 through 95 Processing sheet with id=AC9, first strand: chain 'H' and resid 1063 through 1068 Processing sheet with id=AD1, first strand: chain 'H' and resid 262 through 263 removed outlier: 3.948A pdb=" N THR H 262 " --> pdb=" O SER H 297 " (cutoff:3.500A) removed outlier: 13.275A pdb=" N SER H 356 " --> pdb=" O ASN H 371 " (cutoff:3.500A) removed outlier: 10.093A pdb=" N ASN H 371 " --> pdb=" O SER H 356 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP H 358 " --> pdb=" O MET H 369 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE H 368 " --> pdb=" O SER H 270 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N VAL H 272 " --> pdb=" O ILE H 368 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N GLU H 370 " --> pdb=" O VAL H 272 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N VAL H 274 " --> pdb=" O GLU H 370 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 1092 through 1102 removed outlier: 6.759A pdb=" N ASP H1045 " --> pdb=" O ALA H1097 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N VAL H1099 " --> pdb=" O GLU H1043 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N GLU H1043 " --> pdb=" O VAL H1099 " (cutoff:3.500A) removed outlier: 7.283A pdb=" N ARG H1101 " --> pdb=" O THR H1041 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N THR H1041 " --> pdb=" O ARG H1101 " (cutoff:3.500A) removed outlier: 9.309A pdb=" N LEU H1322 " --> pdb=" O ASP H 390 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N THR H 392 " --> pdb=" O LEU H1322 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 415 through 416 Processing sheet with id=AD4, first strand: chain 'H' and resid 428 through 431 Processing sheet with id=AD5, first strand: chain 'H' and resid 537 through 543 Processing sheet with id=AD6, first strand: chain 'H' and resid 719 through 720 Processing sheet with id=AD7, first strand: chain 'H' and resid 744 through 746 Processing sheet with id=AD8, first strand: chain 'H' and resid 921 through 923 removed outlier: 3.815A pdb=" N GLY H 799 " --> pdb=" O VAL H 937 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'H' and resid 1326 through 1327 Processing sheet with id=AE1, first strand: chain 'J' and resid 303 through 304 removed outlier: 6.284A pdb=" N ILE J 78 " --> pdb=" O ILE J1059 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASP J1085 " --> pdb=" O TYR J 119 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N TYR J 119 " --> pdb=" O ASP J1085 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N GLY J 89 " --> pdb=" O SER J 120 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N LYS J 122 " --> pdb=" O THR J 87 " (cutoff:3.500A) removed outlier: 11.865A pdb=" N THR J 87 " --> pdb=" O LYS J 122 " (cutoff:3.500A) removed outlier: 7.170A pdb=" N GLU I 51 " --> pdb=" O LEU J 86 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N THR J 88 " --> pdb=" O GLU I 51 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE I 53 " --> pdb=" O THR J 88 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N LYS J 90 " --> pdb=" O ILE I 53 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N GLY I 55 " --> pdb=" O LYS J 90 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU J 92 " --> pdb=" O GLY I 55 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N GLU I 51 " --> pdb=" O ILE J 321 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'I' and resid 1063 through 1068 Processing sheet with id=AE3, first strand: chain 'I' and resid 262 through 263 removed outlier: 3.520A pdb=" N THR I 262 " --> pdb=" O SER I 297 " (cutoff:3.500A) removed outlier: 13.073A pdb=" N SER I 356 " --> pdb=" O ASN I 371 " (cutoff:3.500A) removed outlier: 10.366A pdb=" N ASN I 371 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ASP I 358 " --> pdb=" O MET I 369 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N THR I 366 " --> pdb=" O ILE I 269 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLY I 271 " --> pdb=" O THR I 366 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 1092 through 1102 removed outlier: 7.599A pdb=" N SER I1092 " --> pdb=" O GLY I1051 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N GLY I1051 " --> pdb=" O SER I1092 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N THR I1094 " --> pdb=" O TYR I1049 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N TYR I1049 " --> pdb=" O THR I1094 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N VAL I1096 " --> pdb=" O LEU I1047 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N LEU I1047 " --> pdb=" O VAL I1096 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TYR I1098 " --> pdb=" O ASP I1045 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N GLU I1043 " --> pdb=" O ASN I1100 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N VAL I1102 " --> pdb=" O THR I1041 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N THR I1041 " --> pdb=" O VAL I1102 " (cutoff:3.500A) removed outlier: 9.226A pdb=" N LEU I1322 " --> pdb=" O ASP I 390 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N THR I 392 " --> pdb=" O LEU I1322 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'I' and resid 415 through 416 Processing sheet with id=AE6, first strand: chain 'I' and resid 427 through 431 Processing sheet with id=AE7, first strand: chain 'I' and resid 537 through 544 Processing sheet with id=AE8, first strand: chain 'I' and resid 719 through 720 removed outlier: 4.102A pdb=" N ALA I 734 " --> pdb=" O GLN I 737 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLN I 737 " --> pdb=" O ALA I 734 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 744 through 746 Processing sheet with id=AF1, first strand: chain 'I' and resid 921 through 923 Processing sheet with id=AF2, first strand: chain 'I' and resid 1326 through 1327 Processing sheet with id=AF3, first strand: chain 'J' and resid 125 through 132 Processing sheet with id=AF4, first strand: chain 'J' and resid 262 through 263 removed outlier: 3.818A pdb=" N THR J 262 " --> pdb=" O SER J 297 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASP J 358 " --> pdb=" O MET J 369 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY J 271 " --> pdb=" O THR J 366 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 1092 through 1100 removed outlier: 7.457A pdb=" N SER J1092 " --> pdb=" O GLY J1051 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N GLY J1051 " --> pdb=" O SER J1092 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N THR J1094 " --> pdb=" O TYR J1049 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N TYR J1049 " --> pdb=" O THR J1094 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N VAL J1096 " --> pdb=" O LEU J1047 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU J1047 " --> pdb=" O VAL J1096 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLU J1043 " --> pdb=" O ASN J1100 " (cutoff:3.500A) removed outlier: 9.464A pdb=" N LEU J1322 " --> pdb=" O ASP J 390 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N THR J 392 " --> pdb=" O LEU J1322 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'J' and resid 437 through 441 Processing sheet with id=AF7, first strand: chain 'J' and resid 537 through 544 Processing sheet with id=AF8, first strand: chain 'J' and resid 719 through 720 Processing sheet with id=AF9, first strand: chain 'J' and resid 744 through 746 Processing sheet with id=AG1, first strand: chain 'J' and resid 921 through 923 Processing sheet with id=AG2, first strand: chain 'J' and resid 1290 through 1291 Processing sheet with id=AG3, first strand: chain 'K' and resid 121 through 132 Processing sheet with id=AG4, first strand: chain 'K' and resid 121 through 132 Processing sheet with id=AG5, first strand: chain 'K' and resid 262 through 263 removed outlier: 4.763A pdb=" N ASP K 358 " --> pdb=" O MET K 369 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'K' and resid 1092 through 1102 removed outlier: 5.502A pdb=" N THR K1094 " --> pdb=" O TYR K1049 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N TYR K1049 " --> pdb=" O THR K1094 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N VAL K1096 " --> pdb=" O LEU K1047 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N LEU K1047 " --> pdb=" O VAL K1096 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLU K1043 " --> pdb=" O ASN K1100 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N VAL K1102 " --> pdb=" O THR K1041 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N THR K1041 " --> pdb=" O VAL K1102 " (cutoff:3.500A) removed outlier: 9.329A pdb=" N LEU K1322 " --> pdb=" O ASP K 390 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N THR K 392 " --> pdb=" O LEU K1322 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'K' and resid 407 through 408 Processing sheet with id=AG8, first strand: chain 'K' and resid 428 through 431 Processing sheet with id=AG9, first strand: chain 'K' and resid 537 through 544 Processing sheet with id=AH1, first strand: chain 'K' and resid 697 through 698 Processing sheet with id=AH2, first strand: chain 'K' and resid 719 through 720 Processing sheet with id=AH3, first strand: chain 'K' and resid 723 through 724 removed outlier: 7.116A pdb=" N LEU K 723 " --> pdb=" O ALA K 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 Processing sheet with id=AH4, first strand: chain 'K' and resid 744 through 746 Processing sheet with id=AH5, first strand: chain 'K' and resid 921 through 923 removed outlier: 3.956A pdb=" N GLY K 799 " --> pdb=" O VAL K 937 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'K' and resid 1326 through 1327 Processing sheet with id=AH7, first strand: chain 'L' and resid 303 through 305 removed outlier: 3.617A pdb=" N ILE L1081 " --> pdb=" O SER L 123 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N ASP L1085 " --> pdb=" O TYR L 119 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N TYR L 119 " --> pdb=" O ASP L1085 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N GLY L 89 " --> pdb=" O SER L 120 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N LYS L 122 " --> pdb=" O THR L 87 " (cutoff:3.500A) removed outlier: 12.106A pdb=" N THR L 87 " --> pdb=" O LYS L 122 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N ALA M 52 " --> pdb=" O THR L 87 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLY L 89 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N PHE M 54 " --> pdb=" O GLY L 89 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N MET L 91 " --> pdb=" O PHE M 54 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N THR M 56 " --> pdb=" O MET L 91 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N PHE L 93 " --> pdb=" O THR M 56 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N CYS M 58 " --> pdb=" O PHE L 93 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N VAL L 95 " --> pdb=" O CYS M 58 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'L' and resid 303 through 305 Processing sheet with id=AH9, first strand: chain 'L' and resid 102 through 103 Processing sheet with id=AI1, first strand: chain 'L' and resid 262 through 263 removed outlier: 3.732A pdb=" N THR L 262 " --> pdb=" O SER L 297 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ASP L 358 " --> pdb=" O MET L 369 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLY L 271 " --> pdb=" O THR L 366 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'L' and resid 1092 through 1102 removed outlier: 7.466A pdb=" N SER L1092 " --> pdb=" O GLY L1051 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N GLY L1051 " --> pdb=" O SER L1092 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N THR L1094 " --> pdb=" O TYR L1049 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N TYR L1049 " --> pdb=" O THR L1094 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N VAL L1096 " --> pdb=" O LEU L1047 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N LEU L1047 " --> pdb=" O VAL L1096 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N GLU L1043 " --> pdb=" O ASN L1100 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N VAL L1102 " --> pdb=" O THR L1041 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N THR L1041 " --> pdb=" O VAL L1102 " (cutoff:3.500A) removed outlier: 9.439A pdb=" N LEU L1322 " --> pdb=" O ASP L 390 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N THR L 392 " --> pdb=" O LEU L1322 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'L' and resid 407 through 408 Processing sheet with id=AI4, first strand: chain 'L' and resid 428 through 431 Processing sheet with id=AI5, first strand: chain 'L' and resid 537 through 544 Processing sheet with id=AI6, first strand: chain 'L' and resid 719 through 720 Processing sheet with id=AI7, first strand: chain 'L' and resid 744 through 746 Processing sheet with id=AI8, first strand: chain 'L' and resid 921 through 923 Processing sheet with id=AI9, first strand: chain 'L' and resid 1326 through 1327 Processing sheet with id=AJ1, first strand: chain 'M' and resid 90 through 96 removed outlier: 6.363A pdb=" N TYR M 119 " --> pdb=" O ASP M1085 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N ASP M1085 " --> pdb=" O TYR M 119 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N HIS M 76 " --> pdb=" O VAL M1057 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N ILE M1059 " --> pdb=" O HIS M 76 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ILE M 78 " --> pdb=" O ILE M1059 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'M' and resid 262 through 263 removed outlier: 4.497A pdb=" N ASP M 358 " --> pdb=" O MET M 369 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY M 271 " --> pdb=" O THR M 366 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'M' and resid 1092 through 1102 removed outlier: 7.454A pdb=" N SER M1092 " --> pdb=" O GLY M1051 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N GLY M1051 " --> pdb=" O SER M1092 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N THR M1094 " --> pdb=" O TYR M1049 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N TYR M1049 " --> pdb=" O THR M1094 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N VAL M1096 " --> pdb=" O LEU M1047 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N LEU M1047 " --> pdb=" O VAL M1096 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN M1100 " --> pdb=" O GLU M1043 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU M1043 " --> pdb=" O ASN M1100 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N VAL M1102 " --> pdb=" O THR M1041 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N THR M1041 " --> pdb=" O VAL M1102 " (cutoff:3.500A) removed outlier: 9.502A pdb=" N LEU M1322 " --> pdb=" O ASP M 390 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N THR M 392 " --> pdb=" O LEU M1322 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'M' and resid 428 through 431 Processing sheet with id=AJ5, first strand: chain 'M' and resid 537 through 544 Processing sheet with id=AJ6, first strand: chain 'M' and resid 719 through 720 Processing sheet with id=AJ7, first strand: chain 'M' and resid 723 through 724 removed outlier: 6.958A pdb=" N LEU M 723 " --> pdb=" O ALA M 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ7 Processing sheet with id=AJ8, first strand: chain 'M' and resid 744 through 746 Processing sheet with id=AJ9, first strand: chain 'M' and resid 921 through 923 Processing sheet with id=AK1, first strand: chain 'M' and resid 1290 through 1291 Processing sheet with id=AK2, first strand: chain 'M' and resid 1326 through 1327 Processing sheet with id=AK3, first strand: chain 'T' and resid 163 through 168 removed outlier: 5.433A pdb=" N PHE T 163 " --> pdb=" O ASN T 278 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASN T 278 " --> pdb=" O PHE T 163 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N ASN T 278 " --> pdb=" O LEU T 255 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N LEU T 255 " --> pdb=" O ASN T 278 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N GLU T 282 " --> pdb=" O LEU T 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU T 251 " --> pdb=" O GLU T 282 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'T' and resid 172 through 174 removed outlier: 3.527A pdb=" N THR T 206 " --> pdb=" O LEU T 173 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL T 185 " --> pdb=" O GLY T 252 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLY T 252 " --> pdb=" O VAL T 185 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU T 187 " --> pdb=" O LYS T 250 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N LYS T 250 " --> pdb=" O LEU T 187 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE T 189 " --> pdb=" O ILE T 248 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N ILE T 248 " --> pdb=" O ILE T 189 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N TYR T 191 " --> pdb=" O GLY T 246 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N GLY T 246 " --> pdb=" O TYR T 191 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU T 251 " --> pdb=" O GLU T 282 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N GLU T 282 " --> pdb=" O LEU T 251 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N LEU T 255 " --> pdb=" O ASN T 278 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N ASN T 278 " --> pdb=" O LEU T 255 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'U' and resid 31 through 34 Processing sheet with id=AK6, first strand: chain 'U' and resid 91 through 95 removed outlier: 7.241A pdb=" N SER U 299 " --> pdb=" O VAL U 293 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N VAL U 293 " --> pdb=" O SER U 299 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N THR U 301 " --> pdb=" O CYS U 291 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE U 288 " --> pdb=" O LEU U 108 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'U' and resid 115 through 116 Processing sheet with id=AK8, first strand: chain 'U' and resid 126 through 127 Processing sheet with id=AK9, first strand: chain 'V' and resid 31 through 34 removed outlier: 3.839A pdb=" N LEU V 82 " --> pdb=" O ARG V 74 " (cutoff:3.500A) removed outlier: 8.521A pdb=" N ILE V 41 " --> pdb=" O ASN V 7 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N PHE V 9 " --> pdb=" O ILE V 41 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'V' and resid 91 through 95 removed outlier: 6.574A pdb=" N ILE V 303 " --> pdb=" O VAL V 290 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N VAL V 290 " --> pdb=" O ILE V 303 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N LEU V 108 " --> pdb=" O VAL V 287 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'V' and resid 174 through 176 Processing sheet with id=AL3, first strand: chain 'V' and resid 188 through 189 Processing sheet with id=AL4, first strand: chain 'W' and resid 46 through 53 removed outlier: 6.576A pdb=" N LEU W 46 " --> pdb=" O MET W 150 " (cutoff:3.500A) removed outlier: 9.871A pdb=" N MET W 150 " --> pdb=" O LEU W 283 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N LEU W 283 " --> pdb=" O MET W 150 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLU W 282 " --> pdb=" O LEU W 251 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LEU W 251 " --> pdb=" O GLU W 282 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N VAL W 185 " --> pdb=" O LEU W 251 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TRP W 253 " --> pdb=" O GLN W 183 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N GLN W 183 " --> pdb=" O TRP W 253 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU W 173 " --> pdb=" O THR W 206 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'W' and resid 79 through 83 removed outlier: 6.869A pdb=" N LEU W 67 " --> pdb=" O LEU W 132 " (cutoff:3.500A) removed outlier: 20.500A pdb=" N GLU W 130 " --> pdb=" O TYR W 153 " (cutoff:3.500A) removed outlier: 18.417A pdb=" N TYR W 153 " --> pdb=" O GLU W 130 " (cutoff:3.500A) removed outlier: 12.725A pdb=" N LEU W 132 " --> pdb=" O ARG W 151 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ARG W 151 " --> pdb=" O LEU W 132 " (cutoff:3.500A) removed outlier: 9.871A pdb=" N MET W 150 " --> pdb=" O LEU W 283 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N LEU W 283 " --> pdb=" O MET W 150 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLU W 282 " --> pdb=" O LEU W 251 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LEU W 251 " --> pdb=" O GLU W 282 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'W' and resid 165 through 168 Processing sheet with id=AL7, first strand: chain 'X' and resid 31 through 34 removed outlier: 4.419A pdb=" N LEU X 82 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N VAL X 76 " --> pdb=" O GLN X 80 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N GLN X 80 " --> pdb=" O VAL X 76 " (cutoff:3.500A) removed outlier: 8.216A pdb=" N ILE X 41 " --> pdb=" O ASN X 7 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N PHE X 9 " --> pdb=" O ILE X 41 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'X' and resid 91 through 95 Processing sheet with id=AL9, first strand: chain 'X' and resid 174 through 177 Processing sheet with id=AM1, first strand: chain 'Y' and resid 31 through 34 removed outlier: 6.734A pdb=" N LEU Y 82 " --> pdb=" O ARG Y 74 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N VAL Y 76 " --> pdb=" O GLN Y 80 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N GLN Y 80 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N PHE Y 9 " --> pdb=" O ILE Y 41 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'Y' and resid 91 through 95 Processing sheet with id=AM3, first strand: chain 'Y' and resid 174 through 177 Processing sheet with id=AM4, first strand: chain 'Y' and resid 188 through 189 4832 hydrogen bonds defined for protein. 13614 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: 63.17 Time building geometry restraints manager: 34.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 34607 1.35 - 1.47: 24978 1.47 - 1.60: 46086 1.60 - 1.72: 0 1.72 - 1.85: 946 Bond restraints: 106617 Sorted by residual: bond pdb=" CA HIS K1217 " pdb=" C HIS K1217 " ideal model delta sigma weight residual 1.523 1.487 0.035 1.41e-02 5.03e+03 6.24e+00 bond pdb=" C HIS K 722 " pdb=" N LEU K 723 " ideal model delta sigma weight residual 1.329 1.294 0.035 1.86e-02 2.89e+03 3.46e+00 bond pdb=" CD1 TYR K 46 " pdb=" CE1 TYR K 46 " ideal model delta sigma weight residual 1.382 1.328 0.054 3.00e-02 1.11e+03 3.30e+00 bond pdb=" CB THR K1328 " pdb=" CG2 THR K1328 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.44e+00 bond pdb=" CA LEU W 251 " pdb=" CB LEU W 251 " ideal model delta sigma weight residual 1.522 1.541 -0.020 1.27e-02 6.20e+03 2.38e+00 ... (remaining 106612 not shown) Histogram of bond angle deviations from ideal: 99.07 - 106.08: 2901 106.08 - 113.08: 58848 113.08 - 120.09: 37586 120.09 - 127.09: 44335 127.09 - 134.10: 1344 Bond angle restraints: 145014 Sorted by residual: angle pdb=" C VAL 11099 " pdb=" N ASN 11100 " pdb=" CA ASN 11100 " ideal model delta sigma weight residual 123.04 114.73 8.31 1.59e+00 3.96e-01 2.73e+01 angle pdb=" C CYS U 291 " pdb=" N ASP U 292 " pdb=" CA ASP U 292 " ideal model delta sigma weight residual 121.54 131.20 -9.66 1.91e+00 2.74e-01 2.56e+01 angle pdb=" N GLY W 252 " pdb=" CA GLY W 252 " pdb=" C GLY W 252 " ideal model delta sigma weight residual 112.08 117.09 -5.01 1.01e+00 9.80e-01 2.46e+01 angle pdb=" N GLY K 266 " pdb=" CA GLY K 266 " pdb=" C GLY K 266 " ideal model delta sigma weight residual 113.18 123.71 -10.53 2.37e+00 1.78e-01 1.97e+01 angle pdb=" C VAL H1099 " pdb=" N ASN H1100 " pdb=" CA ASN H1100 " ideal model delta sigma weight residual 123.04 116.26 6.78 1.59e+00 3.96e-01 1.82e+01 ... (remaining 145009 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 58983 17.98 - 35.97: 4285 35.97 - 53.95: 876 53.95 - 71.94: 207 71.94 - 89.92: 107 Dihedral angle restraints: 64458 sinusoidal: 25914 harmonic: 38544 Sorted by residual: dihedral pdb=" CA SER K 265 " pdb=" C SER K 265 " pdb=" N GLY K 266 " pdb=" CA GLY K 266 " ideal model delta harmonic sigma weight residual 180.00 -140.16 -39.84 0 5.00e+00 4.00e-02 6.35e+01 dihedral pdb=" CA ASN L1100 " pdb=" C ASN L1100 " pdb=" N ARG L1101 " pdb=" CA ARG L1101 " ideal model delta harmonic sigma weight residual 180.00 141.29 38.71 0 5.00e+00 4.00e-02 5.99e+01 dihedral pdb=" CA SER H 265 " pdb=" C SER H 265 " pdb=" N GLY H 266 " pdb=" CA GLY H 266 " ideal model delta harmonic sigma weight residual -180.00 -143.12 -36.88 0 5.00e+00 4.00e-02 5.44e+01 ... (remaining 64455 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 12364 0.045 - 0.091: 3433 0.091 - 0.136: 860 0.136 - 0.182: 47 0.182 - 0.227: 4 Chirality restraints: 16708 Sorted by residual: chirality pdb=" CB THR W 137 " pdb=" CA THR W 137 " pdb=" OG1 THR W 137 " pdb=" CG2 THR W 137 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CA SER W 76 " pdb=" N SER W 76 " pdb=" C SER W 76 " pdb=" CB SER W 76 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.14e+00 chirality pdb=" CB THR M 870 " pdb=" CA THR M 870 " pdb=" OG1 THR M 870 " pdb=" CG2 THR M 870 " both_signs ideal model delta sigma weight residual False 2.55 2.35 0.20 2.00e-01 2.50e+01 1.00e+00 ... (remaining 16705 not shown) Planarity restraints: 18664 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER K 123 " -0.041 5.00e-02 4.00e+02 6.16e-02 6.07e+00 pdb=" N PRO K 124 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO K 124 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO K 124 " -0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY F 507 " 0.039 5.00e-02 4.00e+02 5.99e-02 5.73e+00 pdb=" N PRO F 508 " -0.104 5.00e-02 4.00e+02 pdb=" CA PRO F 508 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO F 508 " 0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE L 627 " -0.011 2.00e-02 2.50e+03 2.15e-02 4.62e+00 pdb=" C ILE L 627 " 0.037 2.00e-02 2.50e+03 pdb=" O ILE L 627 " -0.014 2.00e-02 2.50e+03 pdb=" N ARG L 628 " -0.013 2.00e-02 2.50e+03 ... (remaining 18661 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 911 2.64 - 3.21: 98072 3.21 - 3.77: 155857 3.77 - 4.34: 219263 4.34 - 4.90: 362889 Nonbonded interactions: 836992 Sorted by model distance: nonbonded pdb=" OG1 THR H 866 " pdb=" O THR H 870 " model vdw 2.081 2.440 nonbonded pdb=" OD1 ASP J 390 " pdb=" OG1 THR J1039 " model vdw 2.091 2.440 nonbonded pdb=" NH2 ARG K1193 " pdb=" O ILE K1214 " model vdw 2.149 2.520 nonbonded pdb=" O TYR F 348 " pdb=" OH TYR F 357 " model vdw 2.155 2.440 nonbonded pdb=" O LEU P 44 " pdb=" OG1 THR P 48 " model vdw 2.157 2.440 ... (remaining 836987 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 34 through 324 or resid 343 through 1370)) selection = (chain 'H' and (resid 34 through 403 or resid 419 through 822 or resid 845 throu \ gh 1141 or resid 1169 through 1370)) selection = (chain 'I' and (resid 34 through 324 or resid 343 through 403 or resid 419 throu \ gh 822 or resid 845 through 1141 or resid 1169 through 1370)) selection = (chain 'J' and (resid 34 through 324 or resid 343 through 403 or resid 419 throu \ gh 822 or resid 845 through 1141 or resid 1169 through 1370)) selection = (chain 'K' and (resid 34 through 324 or resid 343 through 403 or resid 419 throu \ gh 822 or resid 845 through 1141 or resid 1169 through 1370)) selection = (chain 'L' and (resid 34 through 324 or resid 343 through 403 or resid 419 throu \ gh 822 or resid 845 through 1141 or resid 1169 through 1370)) selection = (chain 'M' and (resid 34 through 324 or resid 343 through 403 or resid 419 throu \ gh 822 or resid 845 through 1141 or resid 1169 through 1370)) } ncs_group { reference = chain '2' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } ncs_group { reference = (chain '3' and resid 2 through 285) selection = chain 'Z' } ncs_group { reference = (chain 'U' and (resid 6 through 115 or resid 122 through 241 or resid 259 throug \ h 306)) selection = (chain 'V' and (resid 6 through 115 or resid 122 through 241 or resid 259 throug \ h 306)) selection = (chain 'X' and (resid 6 through 115 or resid 122 through 241 or resid 259 throug \ h 306)) selection = (chain 'Y' and (resid 6 through 241 or resid 259 through 306)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.740 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: 0.060 Extract box with map and model: 13.560 Check model and map are aligned: 1.140 Set scattering table: 0.700 Process input model: 233.170 Find NCS groups from input model: 6.740 Set up NCS constraints: 0.570 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 262.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8965 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 106617 Z= 0.301 Angle : 0.657 11.386 145014 Z= 0.360 Chirality : 0.044 0.227 16708 Planarity : 0.005 0.062 18664 Dihedral : 13.905 89.919 39388 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.83 % Favored : 96.08 % Rotamer: Outliers : 0.11 % Allowed : 8.15 % Favored : 91.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.48 (0.07), residues: 12982 helix: 0.98 (0.07), residues: 5216 sheet: 0.52 (0.12), residues: 1838 loop : -0.24 (0.08), residues: 5928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP J 778 HIS 0.008 0.001 HIS I 711 PHE 0.026 0.002 PHE M 191 TYR 0.022 0.002 TYR K 46 ARG 0.014 0.001 ARG K 45 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2422 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 2409 time to evaluate : 8.899 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: 1 12 LYS cc_start: 0.4088 (tmtt) cc_final: 0.3834 (tmtt) REVERT: 1 85 LYS cc_start: 0.9159 (tppt) cc_final: 0.7816 (tptt) REVERT: 1 110 ARG cc_start: 0.8105 (mtp85) cc_final: 0.7825 (mtm180) REVERT: 1 234 ARG cc_start: 0.8612 (mtm110) cc_final: 0.8218 (mtp85) REVERT: 1 456 GLU cc_start: 0.9066 (mt-10) cc_final: 0.8858 (mt-10) REVERT: 1 502 ARG cc_start: 0.8559 (mmt90) cc_final: 0.8312 (mmt90) REVERT: 1 580 GLU cc_start: 0.8905 (tp30) cc_final: 0.8511 (tp30) REVERT: 1 859 GLU cc_start: 0.8932 (tt0) cc_final: 0.8586 (tt0) REVERT: 1 1040 ASP cc_start: 0.9237 (m-30) cc_final: 0.8926 (m-30) REVERT: 2 19 ARG cc_start: 0.8703 (mtm-85) cc_final: 0.7753 (mtm180) REVERT: 2 46 LYS cc_start: 0.9507 (mmmt) cc_final: 0.9081 (tptm) REVERT: 2 56 ASP cc_start: 0.8670 (t0) cc_final: 0.8253 (t0) REVERT: 3 25 GLN cc_start: 0.9144 (mm-40) cc_final: 0.8888 (mm110) REVERT: 3 36 LYS cc_start: 0.9276 (mmtt) cc_final: 0.8959 (mmtt) REVERT: 3 111 ARG cc_start: 0.8318 (mmt-90) cc_final: 0.7861 (mmt90) REVERT: 3 229 GLN cc_start: 0.9099 (mt0) cc_final: 0.8860 (mt0) REVERT: E 28 GLU cc_start: 0.8315 (pm20) cc_final: 0.7675 (pm20) REVERT: E 29 ARG cc_start: 0.8471 (mmm160) cc_final: 0.8017 (mmm160) REVERT: E 64 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8733 (mm-30) REVERT: G 18 ASP cc_start: 0.8848 (m-30) cc_final: 0.8274 (m-30) REVERT: G 123 ARG cc_start: 0.8517 (mtt90) cc_final: 0.7662 (mtt90) REVERT: G 313 ARG cc_start: 0.8075 (mmt-90) cc_final: 0.7856 (mmt-90) REVERT: G 361 ILE cc_start: 0.9213 (mm) cc_final: 0.8864 (mm) REVERT: G 364 GLU cc_start: 0.8806 (pt0) cc_final: 0.8471 (pm20) REVERT: G 453 LYS cc_start: 0.9028 (mtmt) cc_final: 0.8767 (mtmt) REVERT: G 498 ARG cc_start: 0.7694 (tpp-160) cc_final: 0.7359 (mmp80) REVERT: G 545 VAL cc_start: 0.9465 (t) cc_final: 0.9251 (p) REVERT: H 51 GLU cc_start: 0.8890 (tt0) cc_final: 0.8616 (tt0) REVERT: H 110 ARG cc_start: 0.8447 (tpp80) cc_final: 0.8226 (mmm-85) REVERT: H 370 GLU cc_start: 0.8818 (tp30) cc_final: 0.8600 (tp30) REVERT: H 777 GLU cc_start: 0.8879 (mt-10) cc_final: 0.8630 (mt-10) REVERT: H 792 MET cc_start: 0.9535 (mmt) cc_final: 0.9294 (mmp) REVERT: H 855 GLU cc_start: 0.8516 (tt0) cc_final: 0.8092 (tt0) REVERT: H 856 MET cc_start: 0.9057 (ttm) cc_final: 0.8728 (ttm) REVERT: H 1002 LEU cc_start: 0.9378 (tp) cc_final: 0.9170 (tp) REVERT: H 1025 LYS cc_start: 0.9492 (mttm) cc_final: 0.9219 (mttm) REVERT: H 1112 ASP cc_start: 0.8893 (t0) cc_final: 0.8647 (t0) REVERT: H 1144 ASP cc_start: 0.8317 (t0) cc_final: 0.7753 (t0) REVERT: H 1146 GLU cc_start: 0.8303 (pm20) cc_final: 0.7467 (pm20) REVERT: H 1156 MET cc_start: 0.9457 (mtm) cc_final: 0.9234 (mtm) REVERT: H 1199 MET cc_start: 0.8749 (mmp) cc_final: 0.8464 (mmp) REVERT: H 1219 GLU cc_start: 0.8886 (tp30) cc_final: 0.8637 (tp30) REVERT: H 1270 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8447 (mm-30) REVERT: I 12 LYS cc_start: 0.4080 (tptt) cc_final: 0.3593 (tptt) REVERT: I 29 GLU cc_start: 0.3244 (tp30) cc_final: 0.2292 (tp30) REVERT: I 60 ARG cc_start: 0.6024 (mtm110) cc_final: 0.5635 (mtm110) REVERT: I 208 ASN cc_start: 0.8822 (m-40) cc_final: 0.8565 (m110) REVERT: I 237 ASP cc_start: 0.8801 (m-30) cc_final: 0.8577 (m-30) REVERT: I 589 ASP cc_start: 0.8937 (t0) cc_final: 0.8678 (t0) REVERT: I 851 GLN cc_start: 0.9179 (pp30) cc_final: 0.8793 (pp30) REVERT: I 1040 ASP cc_start: 0.9373 (m-30) cc_final: 0.9053 (m-30) REVERT: I 1126 GLU cc_start: 0.8237 (tt0) cc_final: 0.7953 (tt0) REVERT: I 1247 ARG cc_start: 0.9175 (tpp-160) cc_final: 0.8724 (mmp80) REVERT: I 1284 GLU cc_start: 0.8483 (tp30) cc_final: 0.7970 (tp30) REVERT: J 44 GLU cc_start: 0.8634 (pt0) cc_final: 0.8064 (pt0) REVERT: J 54 PHE cc_start: 0.9163 (m-80) cc_final: 0.8912 (m-80) REVERT: J 60 ARG cc_start: 0.8733 (mtp180) cc_final: 0.8149 (ptt-90) REVERT: J 223 MET cc_start: 0.9584 (tmm) cc_final: 0.9332 (tmm) REVERT: J 257 ASN cc_start: 0.8614 (t0) cc_final: 0.8210 (t0) REVERT: J 280 MET cc_start: 0.9348 (mmt) cc_final: 0.8667 (mmt) REVERT: J 336 GLN cc_start: 0.8854 (mp10) cc_final: 0.8211 (mp10) REVERT: J 614 ASP cc_start: 0.9195 (t0) cc_final: 0.8795 (t0) REVERT: J 776 ASP cc_start: 0.8539 (t0) cc_final: 0.8327 (t0) REVERT: J 789 MET cc_start: 0.9558 (tpp) cc_final: 0.9076 (tpp) REVERT: J 1069 ARG cc_start: 0.3671 (tpm170) cc_final: 0.0833 (tpt-90) REVERT: J 1125 ASP cc_start: 0.8725 (p0) cc_final: 0.8227 (t0) REVERT: J 1208 GLU cc_start: 0.8642 (mp0) cc_final: 0.8355 (mp0) REVERT: J 1269 GLU cc_start: 0.7684 (mp0) cc_final: 0.7414 (mp0) REVERT: J 1307 THR cc_start: 0.9409 (m) cc_final: 0.9122 (p) REVERT: J 1308 GLU cc_start: 0.8818 (mt-10) cc_final: 0.8610 (mt-10) REVERT: K 12 LYS cc_start: 0.9131 (mmtp) cc_final: 0.8735 (tttt) REVERT: K 13 VAL cc_start: 0.9399 (t) cc_final: 0.9138 (p) REVERT: K 223 MET cc_start: 0.9689 (tmm) cc_final: 0.9426 (tmm) REVERT: K 361 ARG cc_start: 0.8527 (mtp85) cc_final: 0.8041 (mtp85) REVERT: K 484 GLN cc_start: 0.8343 (tp40) cc_final: 0.8107 (tt0) REVERT: K 743 ASN cc_start: 0.8989 (m-40) cc_final: 0.8683 (m-40) REVERT: K 789 MET cc_start: 0.9546 (tpp) cc_final: 0.9249 (tpt) REVERT: K 1006 MET cc_start: 0.9257 (mtp) cc_final: 0.8998 (mtp) REVERT: K 1366 MET cc_start: 0.9437 (mtm) cc_final: 0.9222 (mtt) REVERT: L 15 ILE cc_start: 0.9265 (mm) cc_final: 0.8745 (pt) REVERT: L 141 GLU cc_start: 0.8349 (tp30) cc_final: 0.7906 (mm-30) REVERT: L 278 ASN cc_start: 0.9033 (t0) cc_final: 0.8769 (t0) REVERT: L 280 MET cc_start: 0.9519 (mmt) cc_final: 0.9206 (mmt) REVERT: L 324 ASP cc_start: 0.8821 (t0) cc_final: 0.8586 (t0) REVERT: L 329 LYS cc_start: 0.4792 (tttt) cc_final: 0.4057 (tttp) REVERT: L 369 MET cc_start: 0.9064 (mmm) cc_final: 0.8681 (mmm) REVERT: L 373 ARG cc_start: 0.8994 (tpt170) cc_final: 0.8733 (tpt170) REVERT: L 439 LYS cc_start: 0.9167 (ttpp) cc_final: 0.8737 (ttpp) REVERT: L 614 ASP cc_start: 0.8925 (t0) cc_final: 0.8694 (t0) REVERT: L 675 ARG cc_start: 0.9233 (mtp180) cc_final: 0.9003 (ttt180) REVERT: L 1085 ASP cc_start: 0.8997 (t70) cc_final: 0.8771 (t70) REVERT: L 1173 GLU cc_start: 0.8809 (mm-30) cc_final: 0.8488 (mt-10) REVERT: L 1283 ASP cc_start: 0.8665 (m-30) cc_final: 0.8271 (m-30) REVERT: M 62 GLU cc_start: 0.8716 (pm20) cc_final: 0.8492 (pm20) REVERT: M 138 TYR cc_start: 0.9374 (m-80) cc_final: 0.9107 (m-80) REVERT: M 144 GLU cc_start: 0.3993 (tt0) cc_final: 0.3389 (tt0) REVERT: M 150 LYS cc_start: 0.8991 (mmtp) cc_final: 0.8567 (mptt) REVERT: M 241 LYS cc_start: 0.9076 (tppt) cc_final: 0.8832 (mptt) REVERT: M 284 MET cc_start: 0.9368 (mtm) cc_final: 0.9149 (mtt) REVERT: M 336 GLN cc_start: 0.8907 (mm-40) cc_final: 0.8648 (mp10) REVERT: M 361 ARG cc_start: 0.8606 (mmm160) cc_final: 0.8385 (mmm160) REVERT: M 441 ASP cc_start: 0.8478 (p0) cc_final: 0.8211 (p0) REVERT: M 721 THR cc_start: 0.9345 (m) cc_final: 0.9135 (t) REVERT: M 792 MET cc_start: 0.9628 (mmt) cc_final: 0.9350 (mmt) REVERT: M 867 ASP cc_start: 0.8248 (t0) cc_final: 0.7919 (t0) REVERT: M 1267 ASN cc_start: 0.8590 (t0) cc_final: 0.7756 (t0) REVERT: M 1270 GLU cc_start: 0.7883 (mp0) cc_final: 0.7619 (mp0) REVERT: M 1308 GLU cc_start: 0.7980 (pm20) cc_final: 0.7620 (pm20) REVERT: N 15 ASP cc_start: 0.8751 (m-30) cc_final: 0.8185 (t0) REVERT: N 63 ASP cc_start: 0.9194 (t70) cc_final: 0.8900 (t70) REVERT: O 14 ARG cc_start: 0.8459 (mtm-85) cc_final: 0.8107 (ttp-170) REVERT: O 62 LEU cc_start: 0.9667 (tp) cc_final: 0.9446 (tp) REVERT: O 63 ASP cc_start: 0.9453 (t70) cc_final: 0.9239 (t0) REVERT: O 74 ARG cc_start: 0.8991 (mmm160) cc_final: 0.8697 (mmm-85) REVERT: P 19 ARG cc_start: 0.8231 (mtm110) cc_final: 0.7897 (mtm110) REVERT: P 37 HIS cc_start: 0.9130 (t-90) cc_final: 0.8916 (t70) REVERT: P 65 LEU cc_start: 0.9564 (mt) cc_final: 0.9361 (mt) REVERT: Q 43 MET cc_start: 0.9253 (mmm) cc_final: 0.9042 (mmm) REVERT: Q 56 ASP cc_start: 0.9092 (t0) cc_final: 0.8843 (t0) REVERT: R 16 GLU cc_start: 0.8045 (mp0) cc_final: 0.7844 (mp0) REVERT: R 57 LYS cc_start: 0.9152 (mmtp) cc_final: 0.8892 (mmtp) REVERT: S 61 LYS cc_start: 0.9203 (mmtp) cc_final: 0.8914 (mmtp) REVERT: S 63 ASP cc_start: 0.8860 (t70) cc_final: 0.8637 (t70) REVERT: T 166 MET cc_start: 0.5813 (ppp) cc_final: 0.5607 (ppp) REVERT: T 169 LYS cc_start: 0.9324 (tppt) cc_final: 0.8776 (mptt) REVERT: T 259 ILE cc_start: 0.8878 (mt) cc_final: 0.8661 (mp) REVERT: T 263 PHE cc_start: 0.7470 (m-80) cc_final: 0.7204 (m-80) REVERT: T 280 SER cc_start: 0.9150 (t) cc_final: 0.8928 (t) REVERT: U 77 GLU cc_start: 0.7818 (tt0) cc_final: 0.7272 (tt0) REVERT: U 244 GLU cc_start: 0.8294 (tt0) cc_final: 0.8092 (tt0) REVERT: V 23 LYS cc_start: 0.9305 (ttpt) cc_final: 0.9013 (ttpp) REVERT: V 60 ARG cc_start: 0.8537 (tpt-90) cc_final: 0.8244 (tpt170) REVERT: V 103 GLU cc_start: 0.8946 (pt0) cc_final: 0.8528 (pt0) REVERT: V 131 GLU cc_start: 0.8946 (pt0) cc_final: 0.8745 (pt0) REVERT: V 145 GLU cc_start: 0.8748 (tt0) cc_final: 0.8360 (tp30) REVERT: V 258 HIS cc_start: 0.7818 (m-70) cc_final: 0.7545 (m-70) REVERT: V 297 ASN cc_start: 0.8561 (t0) cc_final: 0.8353 (t0) REVERT: W 60 GLU cc_start: 0.8821 (mp0) cc_final: 0.8451 (mp0) REVERT: W 263 PHE cc_start: 0.9208 (p90) cc_final: 0.8849 (p90) REVERT: X 20 ASP cc_start: 0.8915 (m-30) cc_final: 0.8519 (m-30) REVERT: X 221 LYS cc_start: 0.9387 (mtmt) cc_final: 0.8684 (mtmt) REVERT: X 233 LYS cc_start: 0.8959 (tptp) cc_final: 0.8544 (tttt) REVERT: X 305 LYS cc_start: 0.9069 (ptpt) cc_final: 0.8853 (ptpt) REVERT: Y 4 MET cc_start: 0.7798 (mmt) cc_final: 0.7593 (mmt) REVERT: Y 20 ASP cc_start: 0.8735 (m-30) cc_final: 0.8422 (m-30) REVERT: Y 77 GLU cc_start: 0.8729 (mt-10) cc_final: 0.8353 (mt-10) REVERT: Y 106 ASP cc_start: 0.8796 (m-30) cc_final: 0.8445 (m-30) REVERT: Y 147 ASN cc_start: 0.8994 (m-40) cc_final: 0.8773 (m-40) REVERT: Y 170 GLN cc_start: 0.9136 (tt0) cc_final: 0.8919 (tt0) REVERT: Y 240 ARG cc_start: 0.8913 (ttm-80) cc_final: 0.8379 (ttm170) REVERT: Y 263 ASP cc_start: 0.9035 (m-30) cc_final: 0.8780 (m-30) REVERT: Y 267 ARG cc_start: 0.8703 (mtt180) cc_final: 0.8500 (mtt-85) REVERT: Z 9 GLN cc_start: 0.7332 (mp10) cc_final: 0.7110 (mp10) REVERT: Z 22 HIS cc_start: 0.9069 (m-70) cc_final: 0.8767 (m-70) REVERT: Z 26 LYS cc_start: 0.9045 (ptpp) cc_final: 0.8824 (ptpp) REVERT: Z 28 ASP cc_start: 0.8191 (m-30) cc_final: 0.7962 (m-30) REVERT: Z 40 LYS cc_start: 0.9322 (ttmt) cc_final: 0.8858 (ttmm) REVERT: Z 47 HIS cc_start: 0.8015 (t-90) cc_final: 0.7814 (t70) REVERT: Z 98 ASP cc_start: 0.8629 (p0) cc_final: 0.8392 (p0) REVERT: Z 120 HIS cc_start: 0.8884 (m170) cc_final: 0.8271 (m90) REVERT: Z 175 ARG cc_start: 0.8808 (ttp-170) cc_final: 0.8544 (mtm-85) REVERT: Z 190 ARG cc_start: 0.7915 (ptm-80) cc_final: 0.7678 (tmm160) REVERT: Z 202 LYS cc_start: 0.9256 (mtmt) cc_final: 0.8977 (mtmt) REVERT: Z 219 GLU cc_start: 0.9125 (tm-30) cc_final: 0.8788 (tm-30) REVERT: Z 250 CYS cc_start: 0.9547 (t) cc_final: 0.9196 (t) outliers start: 13 outliers final: 8 residues processed: 2418 average time/residue: 1.0073 time to fit residues: 4065.8830 Evaluate side-chains 1827 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1819 time to evaluate : 8.701 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 430 LEU Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain W residue 137 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 1096 optimal weight: 0.5980 chunk 983 optimal weight: 20.0000 chunk 545 optimal weight: 6.9990 chunk 336 optimal weight: 5.9990 chunk 663 optimal weight: 10.0000 chunk 525 optimal weight: 10.0000 chunk 1017 optimal weight: 6.9990 chunk 393 optimal weight: 9.9990 chunk 618 optimal weight: 5.9990 chunk 757 optimal weight: 10.0000 chunk 1178 optimal weight: 20.0000 overall best weight: 5.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 350 HIS ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 462 GLN 1 869 HIS 3 165 GLN 3 191 HIS ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 427 GLN ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN H 388 ASN H1124 HIS H1309 GLN I 47 ASN I 341 ASN I 874 GLN I1309 GLN J1353 ASN K 660 HIS ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1235 GLN K1313 ASN L 869 HIS L1313 ASN M 199 ASN M 543 GLN M 660 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1100 ASN ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 37 HIS U 297 ASN W 44 GLN W 93 ASN ** W 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 249 GLN W 260 HIS X 79 ASN Y 67 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8975 moved from start: 0.1154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 106617 Z= 0.314 Angle : 0.626 10.133 145014 Z= 0.327 Chirality : 0.044 0.199 16708 Planarity : 0.005 0.055 18664 Dihedral : 5.475 85.553 14450 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.55 % Favored : 96.36 % Rotamer: Outliers : 2.57 % Allowed : 11.68 % Favored : 85.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: 0.53 (0.07), residues: 12982 helix: 1.12 (0.07), residues: 5240 sheet: 0.42 (0.12), residues: 1740 loop : -0.28 (0.08), residues: 6002 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP W 253 HIS 0.008 0.001 HIS C2234 PHE 0.022 0.002 PHE M 191 TYR 0.025 0.001 TYR Z 62 ARG 0.008 0.000 ARG M 236 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2165 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1870 time to evaluate : 9.436 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: 1 12 LYS cc_start: 0.4642 (tmtt) cc_final: 0.4387 (tmtt) REVERT: 1 85 LYS cc_start: 0.9175 (tppt) cc_final: 0.7811 (tptt) REVERT: 1 110 ARG cc_start: 0.8135 (mtp85) cc_final: 0.7899 (mtm180) REVERT: 1 456 GLU cc_start: 0.9070 (mt-10) cc_final: 0.8859 (mt-10) REVERT: 1 580 GLU cc_start: 0.8828 (tp30) cc_final: 0.8585 (tp30) REVERT: 1 595 ARG cc_start: 0.8975 (ttp-110) cc_final: 0.8741 (ttp80) REVERT: 1 859 GLU cc_start: 0.8929 (tt0) cc_final: 0.8561 (tt0) REVERT: 1 1099 VAL cc_start: 0.9180 (OUTLIER) cc_final: 0.8959 (p) REVERT: 1 1257 LYS cc_start: 0.8905 (mptt) cc_final: 0.8488 (mtmm) REVERT: 2 15 ASP cc_start: 0.7605 (t0) cc_final: 0.6879 (t70) REVERT: 2 19 ARG cc_start: 0.8542 (mtm-85) cc_final: 0.8091 (mtm180) REVERT: 2 56 ASP cc_start: 0.8749 (t0) cc_final: 0.8184 (t0) REVERT: 2 57 LYS cc_start: 0.9116 (mtpp) cc_final: 0.8773 (mtpp) REVERT: 3 25 GLN cc_start: 0.9087 (mm-40) cc_final: 0.8821 (mm110) REVERT: 3 229 GLN cc_start: 0.9118 (mt0) cc_final: 0.8871 (mt0) REVERT: A 2241 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.7950 (tt) REVERT: E 28 GLU cc_start: 0.8300 (pm20) cc_final: 0.8033 (pm20) REVERT: E 50 ASP cc_start: 0.8893 (m-30) cc_final: 0.8656 (m-30) REVERT: E 64 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8748 (mm-30) REVERT: F 427 GLN cc_start: 0.5455 (OUTLIER) cc_final: 0.4780 (pp30) REVERT: G 18 ASP cc_start: 0.8732 (m-30) cc_final: 0.8202 (m-30) REVERT: G 73 GLU cc_start: 0.8537 (tt0) cc_final: 0.8285 (tt0) REVERT: G 109 GLN cc_start: 0.8796 (mm-40) cc_final: 0.8591 (mm110) REVERT: G 123 ARG cc_start: 0.8334 (mtt90) cc_final: 0.7856 (mtt90) REVERT: G 361 ILE cc_start: 0.9263 (mm) cc_final: 0.9048 (mm) REVERT: G 364 GLU cc_start: 0.8869 (OUTLIER) cc_final: 0.8334 (pm20) REVERT: G 416 ASP cc_start: 0.8931 (t70) cc_final: 0.8653 (t0) REVERT: G 453 LYS cc_start: 0.8874 (mtmt) cc_final: 0.8565 (mtmt) REVERT: G 510 ARG cc_start: 0.8827 (mtm-85) cc_final: 0.8551 (mtp85) REVERT: G 545 VAL cc_start: 0.9471 (t) cc_final: 0.9253 (p) REVERT: H 51 GLU cc_start: 0.8981 (tt0) cc_final: 0.8735 (tt0) REVERT: H 54 PHE cc_start: 0.8825 (OUTLIER) cc_final: 0.8042 (p90) REVERT: H 110 ARG cc_start: 0.8484 (tpp80) cc_final: 0.8256 (mmm-85) REVERT: H 370 GLU cc_start: 0.8874 (tp30) cc_final: 0.8656 (tp30) REVERT: H 533 LEU cc_start: 0.9207 (pp) cc_final: 0.8852 (pp) REVERT: H 728 GLU cc_start: 0.8468 (mp0) cc_final: 0.7835 (mp0) REVERT: H 777 GLU cc_start: 0.8924 (mt-10) cc_final: 0.8644 (mt-10) REVERT: H 792 MET cc_start: 0.9558 (mmt) cc_final: 0.9292 (mmp) REVERT: H 1025 LYS cc_start: 0.9512 (mttm) cc_final: 0.9235 (mttm) REVERT: H 1112 ASP cc_start: 0.8840 (t0) cc_final: 0.8473 (t0) REVERT: H 1144 ASP cc_start: 0.8319 (t0) cc_final: 0.7606 (t0) REVERT: H 1146 GLU cc_start: 0.8288 (pm20) cc_final: 0.7300 (pm20) REVERT: H 1199 MET cc_start: 0.8772 (mmp) cc_final: 0.8532 (mmp) REVERT: H 1219 GLU cc_start: 0.8926 (tp30) cc_final: 0.8624 (tp30) REVERT: H 1267 ASN cc_start: 0.9203 (m-40) cc_final: 0.8853 (m110) REVERT: H 1269 GLU cc_start: 0.7886 (pm20) cc_final: 0.7493 (pm20) REVERT: I 12 LYS cc_start: 0.4095 (tptt) cc_final: 0.2770 (tptm) REVERT: I 29 GLU cc_start: 0.3556 (tp30) cc_final: 0.2913 (tp30) REVERT: I 141 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7365 (mt-10) REVERT: I 208 ASN cc_start: 0.8620 (m-40) cc_final: 0.8393 (m110) REVERT: I 257 ASN cc_start: 0.8897 (t0) cc_final: 0.8463 (m110) REVERT: I 324 ASP cc_start: 0.8536 (t0) cc_final: 0.8256 (t0) REVERT: I 954 ASP cc_start: 0.8369 (t0) cc_final: 0.8156 (t0) REVERT: I 1040 ASP cc_start: 0.9380 (m-30) cc_final: 0.9104 (m-30) REVERT: I 1126 GLU cc_start: 0.8316 (tt0) cc_final: 0.8088 (tt0) REVERT: I 1247 ARG cc_start: 0.9153 (tpp-160) cc_final: 0.8737 (mmp80) REVERT: I 1284 GLU cc_start: 0.8567 (tp30) cc_final: 0.8086 (tp30) REVERT: J 44 GLU cc_start: 0.8687 (pt0) cc_final: 0.8362 (pt0) REVERT: J 60 ARG cc_start: 0.8763 (mtp180) cc_final: 0.8211 (ptt-90) REVERT: J 280 MET cc_start: 0.9409 (mmt) cc_final: 0.8868 (mmt) REVERT: J 324 ASP cc_start: 0.8686 (t0) cc_final: 0.8467 (t0) REVERT: J 614 ASP cc_start: 0.9256 (t0) cc_final: 0.9042 (t0) REVERT: J 776 ASP cc_start: 0.8622 (t0) cc_final: 0.8356 (t0) REVERT: J 1069 ARG cc_start: 0.4065 (tpm170) cc_final: 0.0755 (ttt-90) REVERT: J 1125 ASP cc_start: 0.8863 (p0) cc_final: 0.8219 (t0) REVERT: J 1208 GLU cc_start: 0.8661 (mp0) cc_final: 0.8402 (mp0) REVERT: J 1269 GLU cc_start: 0.7848 (mp0) cc_final: 0.7496 (mp0) REVERT: J 1307 THR cc_start: 0.9420 (m) cc_final: 0.9126 (p) REVERT: J 1308 GLU cc_start: 0.8843 (mt-10) cc_final: 0.8606 (mt-10) REVERT: K 12 LYS cc_start: 0.9158 (mmtp) cc_final: 0.8707 (tttt) REVERT: K 13 VAL cc_start: 0.9418 (t) cc_final: 0.9146 (p) REVERT: K 223 MET cc_start: 0.9693 (tmm) cc_final: 0.9458 (tmm) REVERT: K 390 ASP cc_start: 0.8671 (p0) cc_final: 0.8191 (p0) REVERT: K 444 ASP cc_start: 0.9019 (m-30) cc_final: 0.8765 (m-30) REVERT: K 671 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9247 (tm) REVERT: K 789 MET cc_start: 0.9559 (tpp) cc_final: 0.9227 (tpt) REVERT: K 856 MET cc_start: 0.9155 (mtt) cc_final: 0.8921 (mmm) REVERT: L 141 GLU cc_start: 0.8409 (tp30) cc_final: 0.7946 (mm-30) REVERT: L 278 ASN cc_start: 0.8973 (t0) cc_final: 0.8704 (t0) REVERT: L 329 LYS cc_start: 0.4642 (tttt) cc_final: 0.4146 (tttp) REVERT: L 361 ARG cc_start: 0.8584 (mmm160) cc_final: 0.8313 (mmm160) REVERT: L 439 LYS cc_start: 0.9231 (ttpp) cc_final: 0.8779 (ttpp) REVERT: L 614 ASP cc_start: 0.8948 (t0) cc_final: 0.8731 (t0) REVERT: L 1106 MET cc_start: 0.9423 (mtm) cc_final: 0.9103 (mtp) REVERT: L 1139 ARG cc_start: 0.8112 (tpp80) cc_final: 0.7782 (tpp80) REVERT: L 1173 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8588 (mt-10) REVERT: L 1283 ASP cc_start: 0.8657 (m-30) cc_final: 0.8302 (m-30) REVERT: M 85 LYS cc_start: 0.9217 (OUTLIER) cc_final: 0.8541 (mmmt) REVERT: M 100 VAL cc_start: 0.9433 (OUTLIER) cc_final: 0.9200 (m) REVERT: M 110 ARG cc_start: 0.4052 (mtm180) cc_final: 0.2604 (mmm-85) REVERT: M 150 LYS cc_start: 0.9062 (mmtp) cc_final: 0.8607 (mptt) REVERT: M 241 LYS cc_start: 0.9095 (tppt) cc_final: 0.8875 (mptt) REVERT: M 281 GLN cc_start: 0.8909 (tp-100) cc_final: 0.8579 (tp-100) REVERT: M 336 GLN cc_start: 0.8947 (mm-40) cc_final: 0.8658 (mp10) REVERT: M 441 ASP cc_start: 0.8617 (p0) cc_final: 0.8368 (p0) REVERT: M 792 MET cc_start: 0.9625 (mmt) cc_final: 0.9348 (mmt) REVERT: M 867 ASP cc_start: 0.8263 (t0) cc_final: 0.7983 (t0) REVERT: M 957 LYS cc_start: 0.9359 (tttm) cc_final: 0.9121 (tttp) REVERT: M 1085 ASP cc_start: 0.9018 (t0) cc_final: 0.8799 (t70) REVERT: M 1250 GLU cc_start: 0.8871 (pt0) cc_final: 0.8637 (pt0) REVERT: M 1267 ASN cc_start: 0.8659 (t0) cc_final: 0.7664 (t0) REVERT: M 1270 GLU cc_start: 0.7937 (mp0) cc_final: 0.7642 (mp0) REVERT: M 1308 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.7420 (pm20) REVERT: N 15 ASP cc_start: 0.8797 (m-30) cc_final: 0.8450 (t0) REVERT: N 63 ASP cc_start: 0.9158 (t70) cc_final: 0.8907 (t70) REVERT: O 14 ARG cc_start: 0.8505 (mtm-85) cc_final: 0.8165 (ttp-170) REVERT: O 34 GLU cc_start: 0.8343 (pm20) cc_final: 0.8122 (pm20) REVERT: O 63 ASP cc_start: 0.9392 (t70) cc_final: 0.9122 (t0) REVERT: P 15 ASP cc_start: 0.7910 (t0) cc_final: 0.7597 (t0) REVERT: P 65 LEU cc_start: 0.9580 (mt) cc_final: 0.9372 (mt) REVERT: Q 15 ASP cc_start: 0.8108 (t0) cc_final: 0.7779 (t0) REVERT: Q 19 ARG cc_start: 0.8422 (mtm-85) cc_final: 0.7931 (mtm-85) REVERT: Q 56 ASP cc_start: 0.9073 (t0) cc_final: 0.8815 (t0) REVERT: R 24 VAL cc_start: 0.8919 (t) cc_final: 0.7855 (t) REVERT: R 27 GLU cc_start: 0.8134 (mp0) cc_final: 0.7766 (mp0) REVERT: R 57 LYS cc_start: 0.9143 (mmtp) cc_final: 0.8779 (mmtp) REVERT: S 31 GLU cc_start: 0.8643 (pm20) cc_final: 0.8266 (pm20) REVERT: S 61 LYS cc_start: 0.9250 (mmtp) cc_final: 0.8956 (mmtp) REVERT: S 63 ASP cc_start: 0.8947 (t70) cc_final: 0.8710 (t70) REVERT: T 169 LYS cc_start: 0.9305 (tppt) cc_final: 0.8917 (tppt) REVERT: T 259 ILE cc_start: 0.8883 (mt) cc_final: 0.8642 (mp) REVERT: T 260 HIS cc_start: 0.7890 (m-70) cc_final: 0.7497 (m-70) REVERT: T 276 LEU cc_start: 0.8239 (mt) cc_final: 0.7926 (mp) REVERT: T 280 SER cc_start: 0.8852 (t) cc_final: 0.8529 (t) REVERT: V 15 LYS cc_start: 0.8935 (ptpt) cc_final: 0.8580 (mmmt) REVERT: V 60 ARG cc_start: 0.8533 (tpt-90) cc_final: 0.8321 (tpt170) REVERT: V 74 ARG cc_start: 0.7669 (mtm180) cc_final: 0.7433 (mtm180) REVERT: V 103 GLU cc_start: 0.8949 (pt0) cc_final: 0.8555 (pt0) REVERT: V 131 GLU cc_start: 0.8985 (pt0) cc_final: 0.8748 (pt0) REVERT: V 245 ARG cc_start: 0.8443 (ttp80) cc_final: 0.8219 (ttp80) REVERT: V 258 HIS cc_start: 0.7762 (m-70) cc_final: 0.7510 (m170) REVERT: V 297 ASN cc_start: 0.8721 (t0) cc_final: 0.8350 (t0) REVERT: W 54 GLU cc_start: 0.8461 (tp30) cc_final: 0.8238 (tp30) REVERT: W 136 LYS cc_start: 0.8695 (OUTLIER) cc_final: 0.6191 (pptt) REVERT: X 20 ASP cc_start: 0.8893 (m-30) cc_final: 0.8442 (m-30) REVERT: X 103 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8522 (mt-10) REVERT: X 114 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8866 (pp) REVERT: Y 77 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8371 (mt-10) REVERT: Y 147 ASN cc_start: 0.9050 (m-40) cc_final: 0.8746 (m-40) REVERT: Y 240 ARG cc_start: 0.8721 (ttm-80) cc_final: 0.8263 (ttm170) REVERT: Y 263 ASP cc_start: 0.9035 (m-30) cc_final: 0.8744 (m-30) REVERT: Y 296 ASP cc_start: 0.7135 (t0) cc_final: 0.6288 (t0) REVERT: Y 303 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8821 (pt) REVERT: Z 22 HIS cc_start: 0.9012 (m-70) cc_final: 0.8794 (m-70) REVERT: Z 45 ARG cc_start: 0.8638 (mmm-85) cc_final: 0.8419 (mtp85) REVERT: Z 190 ARG cc_start: 0.7933 (ptm-80) cc_final: 0.7730 (tmm160) REVERT: Z 219 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8748 (tm-30) REVERT: Z 229 GLN cc_start: 0.8937 (mt0) cc_final: 0.8667 (mt0) outliers start: 295 outliers final: 188 residues processed: 2063 average time/residue: 0.9701 time to fit residues: 3373.3578 Evaluate side-chains 1951 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1751 time to evaluate : 8.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 1 residue 217 GLN Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 1099 VAL Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 75 SER Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain E residue 67 ASP Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 427 GLN Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 573 GLN Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 364 GLU Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 92 LEU Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 732 VAL Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1081 ILE Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain I residue 115 MET Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 434 ASP Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 1020 LEU Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 659 GLU Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 687 ILE Chi-restraints excluded: chain K residue 763 ASP Chi-restraints excluded: chain K residue 1214 ILE Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 687 ILE Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 869 HIS Chi-restraints excluded: chain L residue 1064 VAL Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 100 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 344 LEU Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 659 GLU Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 864 VAL Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 21 VAL Chi-restraints excluded: chain O residue 32 ILE Chi-restraints excluded: chain O residue 33 SER Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 54 PHE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 235 ILE Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain U residue 123 ASN Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 181 THR Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain Y residue 34 ILE Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 84 CYS Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 655 optimal weight: 7.9990 chunk 365 optimal weight: 8.9990 chunk 981 optimal weight: 7.9990 chunk 802 optimal weight: 9.9990 chunk 325 optimal weight: 10.0000 chunk 1180 optimal weight: 6.9990 chunk 1275 optimal weight: 10.0000 chunk 1051 optimal weight: 9.9990 chunk 1171 optimal weight: 2.9990 chunk 402 optimal weight: 8.9990 chunk 947 optimal weight: 10.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 11023 GLN 3 165 GLN E 63 GLN F 205 ASN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 427 GLN ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 497 ASN G 409 HIS G 441 GLN H 985 ASN I 47 ASN I 969 HIS K 281 GLN K 673 HIS K 726 ASN ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 346 GLN L 438 GLN L 514 GLN L 869 HIS L1309 GLN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 722 HIS ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 191 GLN V 285 GLN W 93 ASN ** W 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 67 ASN Y 148 GLN Y 170 GLN ** Z 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8994 moved from start: 0.1494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 106617 Z= 0.390 Angle : 0.638 10.184 145014 Z= 0.331 Chirality : 0.045 0.201 16708 Planarity : 0.005 0.055 18664 Dihedral : 5.422 86.669 14448 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.04 % Favored : 95.86 % Rotamer: Outliers : 3.66 % Allowed : 12.83 % Favored : 83.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.07), residues: 12982 helix: 1.11 (0.07), residues: 5230 sheet: 0.34 (0.12), residues: 1736 loop : -0.37 (0.08), residues: 6016 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 306 HIS 0.008 0.001 HIS M 673 PHE 0.034 0.002 PHE F 498 TYR 0.028 0.002 TYR Z 62 ARG 0.011 0.001 ARG M 236 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2193 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 419 poor density : 1774 time to evaluate : 8.931 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: 1 12 LYS cc_start: 0.4532 (tmtt) cc_final: 0.4332 (tmtt) REVERT: 1 44 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7695 (tm-30) REVERT: 1 85 LYS cc_start: 0.9221 (tppt) cc_final: 0.7820 (tptt) REVERT: 1 110 ARG cc_start: 0.8149 (mtp85) cc_final: 0.7942 (mtm180) REVERT: 1 456 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8813 (mt-10) REVERT: 1 580 GLU cc_start: 0.8869 (tp30) cc_final: 0.8604 (tp30) REVERT: 1 859 GLU cc_start: 0.8954 (tt0) cc_final: 0.8533 (tt0) REVERT: 1 1257 LYS cc_start: 0.8919 (mptt) cc_final: 0.8493 (mtmm) REVERT: 2 15 ASP cc_start: 0.7792 (t0) cc_final: 0.7077 (t70) REVERT: 2 19 ARG cc_start: 0.8603 (mtm-85) cc_final: 0.8122 (mtm180) REVERT: 2 56 ASP cc_start: 0.8751 (t0) cc_final: 0.8166 (t0) REVERT: 2 57 LYS cc_start: 0.9198 (mtpp) cc_final: 0.8950 (mtpp) REVERT: 3 25 GLN cc_start: 0.9071 (mm-40) cc_final: 0.8827 (mm110) REVERT: 3 211 MET cc_start: 0.9304 (mtm) cc_final: 0.9087 (mtm) REVERT: 3 229 GLN cc_start: 0.9110 (mt0) cc_final: 0.8862 (mt0) REVERT: A 2241 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.8024 (tt) REVERT: E 64 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8756 (mm-30) REVERT: F 427 GLN cc_start: 0.5020 (OUTLIER) cc_final: 0.4690 (pp30) REVERT: G 18 ASP cc_start: 0.8655 (m-30) cc_final: 0.8309 (m-30) REVERT: G 73 GLU cc_start: 0.8570 (tt0) cc_final: 0.8316 (tt0) REVERT: G 123 ARG cc_start: 0.8413 (mtt90) cc_final: 0.7991 (mtt90) REVERT: G 364 GLU cc_start: 0.8995 (OUTLIER) cc_final: 0.8414 (pm20) REVERT: G 453 LYS cc_start: 0.8851 (mtmt) cc_final: 0.8500 (mtmt) REVERT: G 456 GLU cc_start: 0.8838 (pm20) cc_final: 0.8619 (pm20) REVERT: G 510 ARG cc_start: 0.8819 (mtm-85) cc_final: 0.8545 (mtp85) REVERT: G 545 VAL cc_start: 0.9526 (t) cc_final: 0.9294 (p) REVERT: H 54 PHE cc_start: 0.8871 (OUTLIER) cc_final: 0.8332 (p90) REVERT: H 110 ARG cc_start: 0.8484 (tpp80) cc_final: 0.8255 (mmm-85) REVERT: H 533 LEU cc_start: 0.9223 (pp) cc_final: 0.8891 (pp) REVERT: H 777 GLU cc_start: 0.8934 (mt-10) cc_final: 0.8652 (mt-10) REVERT: H 792 MET cc_start: 0.9571 (mmt) cc_final: 0.9297 (mmp) REVERT: H 1025 LYS cc_start: 0.9531 (mttm) cc_final: 0.9286 (mttm) REVERT: H 1112 ASP cc_start: 0.8820 (t0) cc_final: 0.8455 (t0) REVERT: H 1144 ASP cc_start: 0.8297 (t0) cc_final: 0.7513 (t0) REVERT: H 1146 GLU cc_start: 0.8263 (pm20) cc_final: 0.7211 (pm20) REVERT: H 1199 MET cc_start: 0.8780 (mmp) cc_final: 0.8576 (mmp) REVERT: H 1219 GLU cc_start: 0.9015 (tp30) cc_final: 0.8622 (tp30) REVERT: I 12 LYS cc_start: 0.4264 (tptt) cc_final: 0.3783 (tptt) REVERT: I 208 ASN cc_start: 0.8673 (m-40) cc_final: 0.8448 (m110) REVERT: I 257 ASN cc_start: 0.8833 (t0) cc_final: 0.8499 (m110) REVERT: I 681 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9072 (mp) REVERT: I 698 LEU cc_start: 0.8163 (OUTLIER) cc_final: 0.7736 (pp) REVERT: I 857 LEU cc_start: 0.9532 (mt) cc_final: 0.9237 (mt) REVERT: I 1126 GLU cc_start: 0.8357 (tt0) cc_final: 0.8080 (tt0) REVERT: I 1150 MET cc_start: 0.9493 (tmm) cc_final: 0.9275 (tmm) REVERT: I 1247 ARG cc_start: 0.9156 (tpp-160) cc_final: 0.8771 (mmp80) REVERT: J 44 GLU cc_start: 0.8717 (pt0) cc_final: 0.8363 (pt0) REVERT: J 60 ARG cc_start: 0.8798 (mtp180) cc_final: 0.8232 (ptt-90) REVERT: J 141 GLU cc_start: 0.7379 (tm-30) cc_final: 0.7125 (tm-30) REVERT: J 143 PHE cc_start: 0.8955 (m-80) cc_final: 0.8585 (m-80) REVERT: J 280 MET cc_start: 0.9440 (mmt) cc_final: 0.8908 (mmt) REVERT: J 324 ASP cc_start: 0.8603 (t0) cc_final: 0.7743 (t0) REVERT: J 326 ASN cc_start: 0.9332 (m-40) cc_final: 0.9128 (m-40) REVERT: J 361 ARG cc_start: 0.8400 (mmm-85) cc_final: 0.7788 (mmm160) REVERT: J 413 LYS cc_start: 0.9575 (mtmm) cc_final: 0.9368 (mtpt) REVERT: J 614 ASP cc_start: 0.9273 (t0) cc_final: 0.9071 (t0) REVERT: J 776 ASP cc_start: 0.8660 (t0) cc_final: 0.8371 (t0) REVERT: J 789 MET cc_start: 0.9630 (tpp) cc_final: 0.9294 (tpp) REVERT: J 1125 ASP cc_start: 0.8844 (p0) cc_final: 0.8150 (t0) REVERT: J 1208 GLU cc_start: 0.8682 (mp0) cc_final: 0.8404 (mp0) REVERT: J 1269 GLU cc_start: 0.7956 (mp0) cc_final: 0.7546 (mp0) REVERT: K 12 LYS cc_start: 0.9199 (mmtp) cc_final: 0.8686 (tttt) REVERT: K 13 VAL cc_start: 0.9421 (t) cc_final: 0.9127 (p) REVERT: K 223 MET cc_start: 0.9683 (tmm) cc_final: 0.9453 (tmm) REVERT: K 390 ASP cc_start: 0.8602 (p0) cc_final: 0.8195 (p0) REVERT: K 444 ASP cc_start: 0.9039 (m-30) cc_final: 0.8762 (m-30) REVERT: K 671 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9221 (tm) REVERT: K 789 MET cc_start: 0.9561 (tpp) cc_final: 0.9333 (tpt) REVERT: K 856 MET cc_start: 0.9154 (mtt) cc_final: 0.8880 (mmm) REVERT: K 1037 VAL cc_start: 0.9410 (OUTLIER) cc_final: 0.9129 (p) REVERT: K 1044 VAL cc_start: 0.9458 (OUTLIER) cc_final: 0.9122 (p) REVERT: L 141 GLU cc_start: 0.8468 (tp30) cc_final: 0.7928 (mm-30) REVERT: L 278 ASN cc_start: 0.8969 (t0) cc_final: 0.8683 (t0) REVERT: L 281 GLN cc_start: 0.9000 (tm-30) cc_final: 0.8706 (tm-30) REVERT: L 329 LYS cc_start: 0.4815 (tttt) cc_final: 0.4257 (tttp) REVERT: L 361 ARG cc_start: 0.8537 (mmm160) cc_final: 0.8318 (mmm160) REVERT: L 439 LYS cc_start: 0.9280 (ttpp) cc_final: 0.8858 (ttpp) REVERT: L 614 ASP cc_start: 0.8964 (t0) cc_final: 0.8762 (t0) REVERT: L 728 GLU cc_start: 0.8717 (mm-30) cc_final: 0.8396 (mp0) REVERT: L 745 GLU cc_start: 0.7862 (tp30) cc_final: 0.7402 (tm-30) REVERT: L 862 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.7637 (tp30) REVERT: L 1106 MET cc_start: 0.9453 (OUTLIER) cc_final: 0.8937 (mtm) REVERT: L 1109 ARG cc_start: 0.9181 (OUTLIER) cc_final: 0.8704 (ttp-170) REVERT: L 1173 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8447 (mt-10) REVERT: L 1283 ASP cc_start: 0.8663 (m-30) cc_final: 0.8318 (m-30) REVERT: M 60 ARG cc_start: 0.7757 (mtt180) cc_final: 0.7398 (mpp-170) REVERT: M 85 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.7959 (tptp) REVERT: M 150 LYS cc_start: 0.9052 (mmtp) cc_final: 0.8579 (mptt) REVERT: M 157 MET cc_start: 0.8789 (ttp) cc_final: 0.8325 (ttp) REVERT: M 241 LYS cc_start: 0.9116 (tppt) cc_final: 0.8789 (mptt) REVERT: M 336 GLN cc_start: 0.8929 (mm-40) cc_final: 0.8660 (mp10) REVERT: M 614 ASP cc_start: 0.9074 (t70) cc_final: 0.8602 (t0) REVERT: M 792 MET cc_start: 0.9593 (mmt) cc_final: 0.9064 (mmt) REVERT: M 867 ASP cc_start: 0.8267 (t0) cc_final: 0.8003 (t0) REVERT: M 957 LYS cc_start: 0.9366 (tttm) cc_final: 0.9122 (tttp) REVERT: M 1115 ARG cc_start: 0.9223 (OUTLIER) cc_final: 0.8992 (mmt180) REVERT: M 1139 ARG cc_start: 0.8584 (tpt-90) cc_final: 0.7807 (tpp80) REVERT: M 1267 ASN cc_start: 0.8662 (t0) cc_final: 0.7649 (t0) REVERT: M 1270 GLU cc_start: 0.7983 (mp0) cc_final: 0.7663 (mp0) REVERT: N 15 ASP cc_start: 0.8849 (m-30) cc_final: 0.8339 (t0) REVERT: N 56 ASP cc_start: 0.8730 (t0) cc_final: 0.8491 (t70) REVERT: N 63 ASP cc_start: 0.9176 (t70) cc_final: 0.8955 (t70) REVERT: O 14 ARG cc_start: 0.8459 (mtm-85) cc_final: 0.8126 (ttp-170) REVERT: O 63 ASP cc_start: 0.9395 (t70) cc_final: 0.9053 (t0) REVERT: O 67 MET cc_start: 0.9451 (mmp) cc_final: 0.9186 (mmm) REVERT: P 19 ARG cc_start: 0.8102 (mtm110) cc_final: 0.7665 (mtm-85) REVERT: Q 15 ASP cc_start: 0.8187 (t0) cc_final: 0.7762 (t0) REVERT: Q 19 ARG cc_start: 0.8521 (mtm-85) cc_final: 0.7926 (mtm-85) REVERT: Q 56 ASP cc_start: 0.9107 (t0) cc_final: 0.8829 (t0) REVERT: R 16 GLU cc_start: 0.8514 (mp0) cc_final: 0.8304 (mp0) REVERT: R 24 VAL cc_start: 0.8942 (t) cc_final: 0.8154 (t) REVERT: R 27 GLU cc_start: 0.8202 (mp0) cc_final: 0.7901 (mp0) REVERT: R 46 LYS cc_start: 0.9274 (mtpp) cc_final: 0.8969 (mtpt) REVERT: R 56 ASP cc_start: 0.9019 (t70) cc_final: 0.8719 (t0) REVERT: S 26 LEU cc_start: 0.9210 (mp) cc_final: 0.8916 (mp) REVERT: S 61 LYS cc_start: 0.9316 (mmtp) cc_final: 0.9027 (mmtp) REVERT: S 63 ASP cc_start: 0.9088 (t70) cc_final: 0.8859 (t70) REVERT: T 169 LYS cc_start: 0.9358 (tppt) cc_final: 0.8926 (tppt) REVERT: T 260 HIS cc_start: 0.7989 (m-70) cc_final: 0.7656 (m-70) REVERT: T 280 SER cc_start: 0.9001 (t) cc_final: 0.8758 (t) REVERT: U 196 ASP cc_start: 0.9049 (m-30) cc_final: 0.8841 (m-30) REVERT: U 245 ARG cc_start: 0.8148 (tpp80) cc_final: 0.7538 (tmm-80) REVERT: V 15 LYS cc_start: 0.8996 (ptpt) cc_final: 0.8484 (mmmt) REVERT: V 60 ARG cc_start: 0.8527 (tpt-90) cc_final: 0.8310 (tpt170) REVERT: V 74 ARG cc_start: 0.7743 (mtm180) cc_final: 0.7399 (mtm180) REVERT: V 103 GLU cc_start: 0.8940 (pt0) cc_final: 0.8475 (pt0) REVERT: V 131 GLU cc_start: 0.8993 (pt0) cc_final: 0.8752 (pt0) REVERT: V 245 ARG cc_start: 0.8384 (ttp80) cc_final: 0.8169 (ttp80) REVERT: W 54 GLU cc_start: 0.8450 (tp30) cc_final: 0.8204 (tp30) REVERT: W 58 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.7242 (mt-10) REVERT: X 20 ASP cc_start: 0.8944 (m-30) cc_final: 0.8585 (m-30) REVERT: X 103 GLU cc_start: 0.8741 (mm-30) cc_final: 0.8426 (mt-10) REVERT: X 114 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8884 (pp) REVERT: Y 13 ASP cc_start: 0.9255 (t0) cc_final: 0.8916 (t0) REVERT: Y 77 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8446 (mt-10) REVERT: Y 147 ASN cc_start: 0.8987 (m-40) cc_final: 0.8668 (m-40) REVERT: Y 240 ARG cc_start: 0.8608 (ttm-80) cc_final: 0.8310 (ttm170) REVERT: Y 263 ASP cc_start: 0.9000 (m-30) cc_final: 0.8739 (m-30) REVERT: Y 303 ILE cc_start: 0.9168 (OUTLIER) cc_final: 0.8893 (pt) REVERT: Z 164 VAL cc_start: 0.9214 (t) cc_final: 0.9001 (t) REVERT: Z 175 ARG cc_start: 0.8805 (ttp-170) cc_final: 0.8518 (mtm-85) REVERT: Z 190 ARG cc_start: 0.7939 (ptm-80) cc_final: 0.7536 (tmm160) REVERT: Z 219 GLU cc_start: 0.9123 (tm-30) cc_final: 0.8747 (tm-30) REVERT: Z 229 GLN cc_start: 0.8938 (mt0) cc_final: 0.8640 (mt0) outliers start: 419 outliers final: 304 residues processed: 2057 average time/residue: 0.9709 time to fit residues: 3370.8624 Evaluate side-chains 2020 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 1698 time to evaluate : 8.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 47 ASN Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 140 ARG Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 217 GLN Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 744 ILE Chi-restraints excluded: chain 1 residue 870 THR Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1216 ASP Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 75 SER Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain E residue 67 ASP Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 26 CYS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 427 GLN Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 364 GLU Chi-restraints excluded: chain G residue 397 ASN Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 557 ASP Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 732 VAL Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1050 SER Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1071 ILE Chi-restraints excluded: chain H residue 1081 ILE Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1110 VAL Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1362 LEU Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 115 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 434 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 698 LEU Chi-restraints excluded: chain I residue 720 VAL Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 504 GLU Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 824 THR Chi-restraints excluded: chain J residue 1020 LEU Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1349 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 763 ASP Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1021 VAL Chi-restraints excluded: chain K residue 1022 LEU Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1041 THR Chi-restraints excluded: chain K residue 1044 VAL Chi-restraints excluded: chain K residue 1084 VAL Chi-restraints excluded: chain K residue 1214 ILE Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 5 SER Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 183 LEU Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 289 SER Chi-restraints excluded: chain L residue 321 ILE Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 635 ILE Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 687 ILE Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 869 HIS Chi-restraints excluded: chain L residue 952 LEU Chi-restraints excluded: chain L residue 1064 VAL Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1109 ARG Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 68 THR Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 344 LEU Chi-restraints excluded: chain M residue 357 MET Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 450 CYS Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 698 LEU Chi-restraints excluded: chain M residue 864 VAL Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1044 VAL Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1116 VAL Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 21 VAL Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 32 ILE Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 44 LEU Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain O residue 68 VAL Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 54 PHE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 208 SER Chi-restraints excluded: chain T residue 235 ILE Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 283 LEU Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 79 ASN Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 154 LEU Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 281 VAL Chi-restraints excluded: chain W residue 285 ASP Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain Y residue 34 ILE Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 124 LEU Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 1166 optimal weight: 20.0000 chunk 887 optimal weight: 5.9990 chunk 612 optimal weight: 20.0000 chunk 130 optimal weight: 6.9990 chunk 563 optimal weight: 7.9990 chunk 792 optimal weight: 8.9990 chunk 1185 optimal weight: 40.0000 chunk 1254 optimal weight: 0.8980 chunk 619 optimal weight: 10.0000 chunk 1123 optimal weight: 30.0000 chunk 338 optimal weight: 2.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 903 GLN 3 165 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN H1267 ASN H1350 HIS I 47 ASN I 965 HIS I 969 HIS K1076 HIS ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 346 GLN L 869 HIS ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 235 GLN ** V 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 173 GLN V 285 GLN V 297 ASN W 93 ASN ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 45 GLN Y 67 ASN Y 148 GLN Y 170 GLN Y 191 GLN ** Z 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 120 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8984 moved from start: 0.1672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 106617 Z= 0.293 Angle : 0.591 10.448 145014 Z= 0.306 Chirality : 0.043 0.209 16708 Planarity : 0.004 0.055 18664 Dihedral : 5.224 89.433 14448 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.81 % Favored : 96.13 % Rotamer: Outliers : 3.73 % Allowed : 13.89 % Favored : 82.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.51 (0.07), residues: 12982 helix: 1.23 (0.07), residues: 5213 sheet: 0.31 (0.12), residues: 1730 loop : -0.37 (0.08), residues: 6039 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 306 HIS 0.008 0.001 HIS C2234 PHE 0.022 0.001 PHE M 191 TYR 0.022 0.001 TYR Z 62 ARG 0.008 0.000 ARG I 236 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2215 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 1787 time to evaluate : 9.159 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: 1 12 LYS cc_start: 0.4488 (tmtt) cc_final: 0.4273 (tmtt) REVERT: 1 44 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7672 (tm-30) REVERT: 1 85 LYS cc_start: 0.9228 (tppt) cc_final: 0.7827 (tptt) REVERT: 1 110 ARG cc_start: 0.8159 (mtp85) cc_final: 0.7950 (mtm180) REVERT: 1 165 LYS cc_start: 0.9025 (mmmt) cc_final: 0.8811 (tptt) REVERT: 1 456 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8815 (mt-10) REVERT: 1 580 GLU cc_start: 0.8870 (tp30) cc_final: 0.8577 (tp30) REVERT: 1 859 GLU cc_start: 0.8934 (tt0) cc_final: 0.8503 (tt0) REVERT: 1 1101 ARG cc_start: 0.6253 (ttt180) cc_final: 0.5715 (mmt180) REVERT: 1 1257 LYS cc_start: 0.8904 (mptt) cc_final: 0.8494 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8092 (t0) cc_final: 0.7584 (t0) REVERT: 2 56 ASP cc_start: 0.8817 (t0) cc_final: 0.8251 (t0) REVERT: 2 57 LYS cc_start: 0.9223 (mtpp) cc_final: 0.9020 (mtpp) REVERT: 3 25 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8824 (mm110) REVERT: 3 111 ARG cc_start: 0.8410 (mmp-170) cc_final: 0.8070 (mmt90) REVERT: 3 229 GLN cc_start: 0.9104 (mt0) cc_final: 0.8851 (mt0) REVERT: 3 269 GLU cc_start: 0.8432 (tm-30) cc_final: 0.8231 (tm-30) REVERT: A 2241 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.7835 (tt) REVERT: E 64 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8752 (mm-30) REVERT: F 609 HIS cc_start: 0.7557 (OUTLIER) cc_final: 0.7340 (p-80) REVERT: G 18 ASP cc_start: 0.8615 (m-30) cc_final: 0.8339 (m-30) REVERT: G 73 GLU cc_start: 0.8593 (tt0) cc_final: 0.8319 (tt0) REVERT: G 123 ARG cc_start: 0.8394 (mtt90) cc_final: 0.8148 (mtt90) REVERT: G 173 MET cc_start: 0.8534 (tpt) cc_final: 0.8230 (tpt) REVERT: G 364 GLU cc_start: 0.8968 (OUTLIER) cc_final: 0.8352 (pm20) REVERT: G 453 LYS cc_start: 0.8828 (mtmt) cc_final: 0.8480 (mtmt) REVERT: G 456 GLU cc_start: 0.8811 (pm20) cc_final: 0.8523 (pm20) REVERT: G 510 ARG cc_start: 0.8795 (mtm-85) cc_final: 0.8525 (mtp85) REVERT: G 545 VAL cc_start: 0.9528 (t) cc_final: 0.9308 (p) REVERT: G 559 PHE cc_start: 0.8900 (OUTLIER) cc_final: 0.7636 (p90) REVERT: G 560 GLN cc_start: 0.9435 (OUTLIER) cc_final: 0.9004 (tt0) REVERT: H 54 PHE cc_start: 0.8813 (OUTLIER) cc_final: 0.8353 (p90) REVERT: H 110 ARG cc_start: 0.8487 (tpp80) cc_final: 0.8269 (mmm-85) REVERT: H 533 LEU cc_start: 0.9187 (pp) cc_final: 0.8836 (pp) REVERT: H 777 GLU cc_start: 0.8929 (mt-10) cc_final: 0.8639 (mt-10) REVERT: H 792 MET cc_start: 0.9571 (mmt) cc_final: 0.9311 (mmp) REVERT: H 1112 ASP cc_start: 0.8820 (t0) cc_final: 0.8428 (t0) REVERT: H 1144 ASP cc_start: 0.8258 (t0) cc_final: 0.7407 (t0) REVERT: H 1146 GLU cc_start: 0.8268 (pm20) cc_final: 0.7159 (pm20) REVERT: H 1219 GLU cc_start: 0.9027 (tp30) cc_final: 0.8619 (tp30) REVERT: I 12 LYS cc_start: 0.3594 (tptt) cc_final: 0.2351 (tptm) REVERT: I 186 LYS cc_start: 0.8544 (mtpt) cc_final: 0.8319 (ttmt) REVERT: I 208 ASN cc_start: 0.8602 (m-40) cc_final: 0.8386 (m110) REVERT: I 257 ASN cc_start: 0.8795 (t0) cc_final: 0.8434 (m110) REVERT: I 681 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9036 (mp) REVERT: I 1150 MET cc_start: 0.9481 (tmm) cc_final: 0.9258 (tmm) REVERT: I 1247 ARG cc_start: 0.9153 (tpp-160) cc_final: 0.8797 (mmp80) REVERT: I 1284 GLU cc_start: 0.8584 (OUTLIER) cc_final: 0.8332 (tp30) REVERT: J 44 GLU cc_start: 0.8682 (pt0) cc_final: 0.8348 (pt0) REVERT: J 60 ARG cc_start: 0.8761 (mtp180) cc_final: 0.8217 (ptt-90) REVERT: J 141 GLU cc_start: 0.7402 (tm-30) cc_final: 0.7080 (tm-30) REVERT: J 143 PHE cc_start: 0.8968 (m-80) cc_final: 0.8520 (m-80) REVERT: J 280 MET cc_start: 0.9445 (mmt) cc_final: 0.8964 (mmt) REVERT: J 324 ASP cc_start: 0.8567 (t0) cc_final: 0.7650 (t0) REVERT: J 358 ASP cc_start: 0.8852 (OUTLIER) cc_final: 0.8530 (m-30) REVERT: J 361 ARG cc_start: 0.8463 (mmm-85) cc_final: 0.7791 (mmm160) REVERT: J 413 LYS cc_start: 0.9578 (mtmm) cc_final: 0.9359 (mtpt) REVERT: J 776 ASP cc_start: 0.8674 (t0) cc_final: 0.8364 (t0) REVERT: J 789 MET cc_start: 0.9650 (tpp) cc_final: 0.9264 (tpp) REVERT: J 1125 ASP cc_start: 0.8823 (p0) cc_final: 0.8191 (t0) REVERT: J 1208 GLU cc_start: 0.8672 (mp0) cc_final: 0.8396 (mp0) REVERT: J 1269 GLU cc_start: 0.7917 (mp0) cc_final: 0.7585 (mp0) REVERT: K 12 LYS cc_start: 0.9216 (mmtp) cc_final: 0.8701 (tttp) REVERT: K 13 VAL cc_start: 0.9418 (t) cc_final: 0.9113 (p) REVERT: K 45 ARG cc_start: 0.8939 (OUTLIER) cc_final: 0.7253 (ttp80) REVERT: K 223 MET cc_start: 0.9679 (tmm) cc_final: 0.9334 (tmm) REVERT: K 361 ARG cc_start: 0.8665 (mtp85) cc_final: 0.8179 (mtp85) REVERT: K 390 ASP cc_start: 0.8480 (p0) cc_final: 0.8195 (p0) REVERT: K 444 ASP cc_start: 0.8987 (m-30) cc_final: 0.8701 (m-30) REVERT: K 671 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9163 (tm) REVERT: K 789 MET cc_start: 0.9541 (tpp) cc_final: 0.9335 (tpt) REVERT: K 856 MET cc_start: 0.9141 (mtt) cc_final: 0.8853 (mmm) REVERT: K 1006 MET cc_start: 0.9461 (mmm) cc_final: 0.9123 (mmm) REVERT: K 1044 VAL cc_start: 0.9445 (OUTLIER) cc_final: 0.9113 (p) REVERT: L 2 GLU cc_start: 0.8808 (OUTLIER) cc_final: 0.8582 (mp0) REVERT: L 141 GLU cc_start: 0.8479 (tp30) cc_final: 0.7931 (mm-30) REVERT: L 278 ASN cc_start: 0.8921 (OUTLIER) cc_final: 0.8680 (t0) REVERT: L 281 GLN cc_start: 0.8996 (tm-30) cc_final: 0.8724 (tm-30) REVERT: L 329 LYS cc_start: 0.4793 (tttt) cc_final: 0.4223 (tttp) REVERT: L 361 ARG cc_start: 0.8512 (mmm160) cc_final: 0.8223 (mmm160) REVERT: L 614 ASP cc_start: 0.8912 (t0) cc_final: 0.8704 (t0) REVERT: L 728 GLU cc_start: 0.8715 (mm-30) cc_final: 0.8406 (mp0) REVERT: L 855 GLU cc_start: 0.7332 (mp0) cc_final: 0.7064 (pm20) REVERT: L 862 GLU cc_start: 0.8924 (OUTLIER) cc_final: 0.7552 (tp30) REVERT: L 1106 MET cc_start: 0.9449 (mtm) cc_final: 0.8943 (mtm) REVERT: L 1109 ARG cc_start: 0.9177 (OUTLIER) cc_final: 0.8621 (ttp-170) REVERT: L 1138 GLU cc_start: 0.8075 (tm-30) cc_final: 0.7857 (tm-30) REVERT: L 1139 ARG cc_start: 0.7546 (tpp80) cc_final: 0.7150 (tpp80) REVERT: L 1173 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8439 (mt-10) REVERT: L 1283 ASP cc_start: 0.8660 (m-30) cc_final: 0.8316 (m-30) REVERT: M 60 ARG cc_start: 0.7748 (mtt180) cc_final: 0.7500 (ptt-90) REVERT: M 85 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.7951 (tptp) REVERT: M 110 ARG cc_start: 0.3971 (mtm180) cc_final: 0.2797 (mmm-85) REVERT: M 150 LYS cc_start: 0.8994 (mmtp) cc_final: 0.8493 (mptt) REVERT: M 157 MET cc_start: 0.8785 (ttp) cc_final: 0.8349 (ttp) REVERT: M 232 ARG cc_start: 0.9093 (ttm170) cc_final: 0.8712 (mtp180) REVERT: M 241 LYS cc_start: 0.9113 (tppt) cc_final: 0.8785 (mptt) REVERT: M 281 GLN cc_start: 0.8831 (tp-100) cc_final: 0.8538 (tp-100) REVERT: M 336 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8556 (mp10) REVERT: M 361 ARG cc_start: 0.8200 (mmm160) cc_final: 0.7944 (mmm160) REVERT: M 792 MET cc_start: 0.9574 (mmt) cc_final: 0.9071 (mmt) REVERT: M 1011 MET cc_start: 0.9555 (mtp) cc_final: 0.9295 (mtm) REVERT: M 1095 CYS cc_start: 0.9063 (OUTLIER) cc_final: 0.8795 (t) REVERT: M 1115 ARG cc_start: 0.9241 (OUTLIER) cc_final: 0.9001 (mmt180) REVERT: M 1267 ASN cc_start: 0.8663 (t0) cc_final: 0.7668 (t0) REVERT: M 1270 GLU cc_start: 0.7975 (mp0) cc_final: 0.7656 (mp0) REVERT: N 15 ASP cc_start: 0.8734 (OUTLIER) cc_final: 0.8394 (t0) REVERT: N 27 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8635 (mp0) REVERT: N 47 TYR cc_start: 0.9150 (m-10) cc_final: 0.8747 (m-10) REVERT: N 56 ASP cc_start: 0.8720 (t0) cc_final: 0.8482 (t70) REVERT: O 14 ARG cc_start: 0.8476 (mtm-85) cc_final: 0.8154 (ttp-170) REVERT: O 37 HIS cc_start: 0.9051 (OUTLIER) cc_final: 0.8638 (t70) REVERT: O 63 ASP cc_start: 0.9388 (t70) cc_final: 0.9053 (t0) REVERT: P 19 ARG cc_start: 0.8126 (mtm110) cc_final: 0.7803 (mtm110) REVERT: P 57 LYS cc_start: 0.9320 (mmtp) cc_final: 0.9043 (mmmt) REVERT: Q 15 ASP cc_start: 0.8259 (t0) cc_final: 0.7810 (t0) REVERT: Q 19 ARG cc_start: 0.8570 (mtm-85) cc_final: 0.7995 (mtm-85) REVERT: Q 56 ASP cc_start: 0.9071 (t0) cc_final: 0.8790 (t0) REVERT: R 24 VAL cc_start: 0.8788 (t) cc_final: 0.8174 (t) REVERT: R 27 GLU cc_start: 0.8121 (mp0) cc_final: 0.7849 (mp0) REVERT: R 46 LYS cc_start: 0.9287 (mtpp) cc_final: 0.8947 (mtpt) REVERT: R 56 ASP cc_start: 0.9025 (t70) cc_final: 0.8601 (t0) REVERT: S 26 LEU cc_start: 0.9163 (mp) cc_final: 0.8871 (mp) REVERT: S 61 LYS cc_start: 0.9320 (mmtp) cc_final: 0.9006 (mmtp) REVERT: S 63 ASP cc_start: 0.9108 (t70) cc_final: 0.8875 (t70) REVERT: T 169 LYS cc_start: 0.9351 (tppt) cc_final: 0.8914 (tppt) REVERT: T 280 SER cc_start: 0.8963 (t) cc_final: 0.8743 (t) REVERT: T 286 PHE cc_start: 0.8683 (m-80) cc_final: 0.8288 (t80) REVERT: U 245 ARG cc_start: 0.8221 (tpp80) cc_final: 0.7415 (tmm-80) REVERT: V 15 LYS cc_start: 0.9216 (ptpt) cc_final: 0.8427 (mmmt) REVERT: V 60 ARG cc_start: 0.8508 (tpt-90) cc_final: 0.8299 (tpt170) REVERT: V 103 GLU cc_start: 0.8917 (pt0) cc_final: 0.8486 (pt0) REVERT: V 131 GLU cc_start: 0.8991 (pt0) cc_final: 0.8740 (pt0) REVERT: V 245 ARG cc_start: 0.8348 (ttp80) cc_final: 0.8132 (ttp80) REVERT: W 54 GLU cc_start: 0.8407 (tp30) cc_final: 0.8179 (tp30) REVERT: W 58 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.7175 (mt-10) REVERT: W 136 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.6597 (pptt) REVERT: W 270 LYS cc_start: 0.9155 (ttpp) cc_final: 0.8923 (ttmm) REVERT: X 20 ASP cc_start: 0.8895 (m-30) cc_final: 0.8562 (m-30) REVERT: X 114 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8872 (pp) REVERT: Y 13 ASP cc_start: 0.9245 (t0) cc_final: 0.8869 (t0) REVERT: Y 77 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8429 (mt-10) REVERT: Y 147 ASN cc_start: 0.8980 (m-40) cc_final: 0.8610 (m-40) REVERT: Y 263 ASP cc_start: 0.8999 (m-30) cc_final: 0.8740 (m-30) REVERT: Y 296 ASP cc_start: 0.7049 (t0) cc_final: 0.6345 (t0) REVERT: Y 298 LYS cc_start: 0.9154 (mttp) cc_final: 0.8895 (ptpp) REVERT: Y 303 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8872 (pt) REVERT: Z 164 VAL cc_start: 0.9217 (t) cc_final: 0.9005 (t) REVERT: Z 175 ARG cc_start: 0.8782 (ttp-170) cc_final: 0.8493 (mtm-85) REVERT: Z 190 ARG cc_start: 0.7920 (ptm-80) cc_final: 0.7477 (tmm160) REVERT: Z 219 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8721 (tm-30) REVERT: Z 229 GLN cc_start: 0.8949 (mt0) cc_final: 0.8637 (mt0) outliers start: 428 outliers final: 313 residues processed: 2077 average time/residue: 0.9652 time to fit residues: 3399.8554 Evaluate side-chains 2059 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1720 time to evaluate : 9.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 217 GLN Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 446 LEU Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 553 THR Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 870 THR Chi-restraints excluded: chain 1 residue 923 VAL Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1243 LEU Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain E residue 67 ASP Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 26 CYS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 257 VAL Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 501 LEU Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain F residue 609 HIS Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 361 ILE Chi-restraints excluded: chain G residue 364 GLU Chi-restraints excluded: chain G residue 397 ASN Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 557 ASP Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 732 VAL Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1050 SER Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1081 ILE Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1110 VAL Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1362 LEU Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 115 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 434 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 720 VAL Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1284 GLU Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 294 GLU Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 504 GLU Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1020 LEU Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 29 GLU Chi-restraints excluded: chain K residue 45 ARG Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 763 ASP Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1022 LEU Chi-restraints excluded: chain K residue 1044 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1214 ILE Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 5 SER Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 278 ASN Chi-restraints excluded: chain L residue 289 SER Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 591 GLU Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 869 HIS Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 952 LEU Chi-restraints excluded: chain L residue 1064 VAL Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1109 ARG Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1327 THR Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 226 THR Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 745 GLU Chi-restraints excluded: chain M residue 864 VAL Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain O residue 37 HIS Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 44 LEU Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 54 PHE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 235 ILE Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 283 LEU Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 154 LEU Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 281 VAL Chi-restraints excluded: chain W residue 285 ASP Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 157 SER Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 290 VAL Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 34 ILE Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 1044 optimal weight: 10.0000 chunk 712 optimal weight: 7.9990 chunk 18 optimal weight: 0.6980 chunk 934 optimal weight: 9.9990 chunk 517 optimal weight: 10.0000 chunk 1070 optimal weight: 6.9990 chunk 867 optimal weight: 6.9990 chunk 1 optimal weight: 3.9990 chunk 640 optimal weight: 9.9990 chunk 1126 optimal weight: 10.0000 chunk 316 optimal weight: 7.9990 overall best weight: 5.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1255 ASN H1267 ASN H1350 HIS I 47 ASN I1184 ASN ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1027 HIS ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1369 ASN L 869 HIS L 884 GLN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 874 GLN ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 285 GLN ** W 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 67 ASN Y 148 GLN Y 170 GLN ** Z 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8987 moved from start: 0.1802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 106617 Z= 0.311 Angle : 0.591 11.706 145014 Z= 0.305 Chirality : 0.043 0.193 16708 Planarity : 0.004 0.056 18664 Dihedral : 5.144 88.444 14448 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.01 % Favored : 95.95 % Rotamer: Outliers : 4.13 % Allowed : 14.45 % Favored : 81.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.50 (0.07), residues: 12982 helix: 1.24 (0.07), residues: 5226 sheet: 0.27 (0.12), residues: 1716 loop : -0.39 (0.08), residues: 6040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 306 HIS 0.023 0.001 HIS H1350 PHE 0.023 0.001 PHE M 191 TYR 0.029 0.001 TYR Z 62 ARG 0.011 0.000 ARG Z 45 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2240 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 473 poor density : 1767 time to evaluate : 8.788 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: 1 12 LYS cc_start: 0.4492 (tmtt) cc_final: 0.4281 (tmtt) REVERT: 1 44 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7700 (tm-30) REVERT: 1 85 LYS cc_start: 0.9237 (tppt) cc_final: 0.7864 (tptt) REVERT: 1 110 ARG cc_start: 0.8172 (mtp85) cc_final: 0.7947 (mtm180) REVERT: 1 165 LYS cc_start: 0.9025 (mmmt) cc_final: 0.8814 (tptt) REVERT: 1 456 GLU cc_start: 0.9054 (mt-10) cc_final: 0.8815 (mt-10) REVERT: 1 580 GLU cc_start: 0.8875 (tp30) cc_final: 0.8577 (tp30) REVERT: 1 859 GLU cc_start: 0.8926 (tt0) cc_final: 0.8496 (tt0) REVERT: 1 1067 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7303 (mt-10) REVERT: 1 1101 ARG cc_start: 0.6338 (ttt180) cc_final: 0.5950 (mmt180) REVERT: 1 1257 LYS cc_start: 0.8907 (mptt) cc_final: 0.8483 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8138 (t0) cc_final: 0.7632 (t0) REVERT: 2 19 ARG cc_start: 0.8565 (mtm-85) cc_final: 0.8147 (mtm110) REVERT: 2 56 ASP cc_start: 0.8861 (t0) cc_final: 0.8298 (t0) REVERT: 2 57 LYS cc_start: 0.9256 (mtpp) cc_final: 0.8961 (mtpp) REVERT: 3 25 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8826 (mm110) REVERT: 3 79 GLU cc_start: 0.8814 (tp30) cc_final: 0.8460 (tp30) REVERT: 3 111 ARG cc_start: 0.8403 (mmp-170) cc_final: 0.8108 (mmt90) REVERT: 3 229 GLN cc_start: 0.9163 (mt0) cc_final: 0.8927 (mt0) REVERT: 3 269 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8273 (tm-30) REVERT: A 2241 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.7835 (tt) REVERT: E 64 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8733 (mm-30) REVERT: F 609 HIS cc_start: 0.7504 (OUTLIER) cc_final: 0.7295 (p-80) REVERT: G 18 ASP cc_start: 0.8692 (m-30) cc_final: 0.8426 (m-30) REVERT: G 73 GLU cc_start: 0.8600 (tt0) cc_final: 0.8325 (tt0) REVERT: G 123 ARG cc_start: 0.8439 (mtt90) cc_final: 0.8158 (mtt90) REVERT: G 173 MET cc_start: 0.8573 (tpt) cc_final: 0.8357 (tpt) REVERT: G 453 LYS cc_start: 0.8828 (mtmt) cc_final: 0.8549 (mtmt) REVERT: G 510 ARG cc_start: 0.8790 (mtm-85) cc_final: 0.8525 (mtp85) REVERT: G 545 VAL cc_start: 0.9538 (t) cc_final: 0.9319 (p) REVERT: G 560 GLN cc_start: 0.9463 (OUTLIER) cc_final: 0.8974 (tt0) REVERT: H 33 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8277 (mp0) REVERT: H 54 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.8355 (p90) REVERT: H 110 ARG cc_start: 0.8488 (tpp80) cc_final: 0.8271 (mmm-85) REVERT: H 533 LEU cc_start: 0.9181 (pp) cc_final: 0.8828 (pp) REVERT: H 777 GLU cc_start: 0.8934 (mt-10) cc_final: 0.8647 (mt-10) REVERT: H 792 MET cc_start: 0.9577 (mmt) cc_final: 0.9260 (mmp) REVERT: H 1112 ASP cc_start: 0.8826 (t0) cc_final: 0.8408 (t0) REVERT: H 1144 ASP cc_start: 0.8252 (t0) cc_final: 0.7303 (t0) REVERT: H 1146 GLU cc_start: 0.8260 (pm20) cc_final: 0.7087 (pm20) REVERT: H 1199 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8646 (mmp) REVERT: H 1219 GLU cc_start: 0.9048 (tp30) cc_final: 0.8621 (tp30) REVERT: I 12 LYS cc_start: 0.4367 (tptt) cc_final: 0.3108 (tptm) REVERT: I 29 GLU cc_start: 0.2735 (OUTLIER) cc_final: 0.1992 (mm-30) REVERT: I 208 ASN cc_start: 0.8591 (m-40) cc_final: 0.8363 (m110) REVERT: I 257 ASN cc_start: 0.8772 (t0) cc_final: 0.8395 (m110) REVERT: I 681 LEU cc_start: 0.9544 (OUTLIER) cc_final: 0.9096 (mp) REVERT: I 811 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9159 (mt) REVERT: I 862 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.7815 (tp30) REVERT: I 1001 VAL cc_start: 0.9329 (t) cc_final: 0.9036 (m) REVERT: I 1150 MET cc_start: 0.9484 (tmm) cc_final: 0.9264 (tmm) REVERT: I 1247 ARG cc_start: 0.9155 (tpp-160) cc_final: 0.8810 (mmp80) REVERT: J 44 GLU cc_start: 0.8685 (pt0) cc_final: 0.8367 (pt0) REVERT: J 60 ARG cc_start: 0.8780 (mtp180) cc_final: 0.8222 (ptt-90) REVERT: J 141 GLU cc_start: 0.7265 (tm-30) cc_final: 0.6930 (tm-30) REVERT: J 143 PHE cc_start: 0.8986 (m-80) cc_final: 0.8626 (m-80) REVERT: J 324 ASP cc_start: 0.8642 (t0) cc_final: 0.7700 (t0) REVERT: J 358 ASP cc_start: 0.8857 (OUTLIER) cc_final: 0.8529 (m-30) REVERT: J 361 ARG cc_start: 0.8543 (mmm-85) cc_final: 0.7763 (mmm160) REVERT: J 413 LYS cc_start: 0.9580 (mtmm) cc_final: 0.9359 (mtpt) REVERT: J 776 ASP cc_start: 0.8711 (t0) cc_final: 0.8398 (t0) REVERT: J 789 MET cc_start: 0.9656 (tpp) cc_final: 0.9259 (tpp) REVERT: J 1125 ASP cc_start: 0.8821 (p0) cc_final: 0.8178 (t0) REVERT: J 1208 GLU cc_start: 0.8675 (mp0) cc_final: 0.8398 (mp0) REVERT: J 1269 GLU cc_start: 0.7914 (mp0) cc_final: 0.7579 (mp0) REVERT: K 12 LYS cc_start: 0.9230 (mmtp) cc_final: 0.8668 (tttt) REVERT: K 13 VAL cc_start: 0.9421 (t) cc_final: 0.9122 (p) REVERT: K 45 ARG cc_start: 0.8911 (OUTLIER) cc_final: 0.7193 (ttp80) REVERT: K 46 TYR cc_start: 0.4832 (t80) cc_final: 0.3749 (t80) REVERT: K 223 MET cc_start: 0.9682 (tmm) cc_final: 0.9360 (tmm) REVERT: K 361 ARG cc_start: 0.8689 (mtp85) cc_final: 0.8231 (mtp85) REVERT: K 390 ASP cc_start: 0.8416 (p0) cc_final: 0.8174 (p0) REVERT: K 444 ASP cc_start: 0.8995 (m-30) cc_final: 0.8640 (m-30) REVERT: K 671 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9143 (tm) REVERT: K 856 MET cc_start: 0.9141 (mtt) cc_final: 0.8837 (mmm) REVERT: K 1006 MET cc_start: 0.9480 (mmm) cc_final: 0.9093 (mmm) REVERT: K 1037 VAL cc_start: 0.9366 (OUTLIER) cc_final: 0.9083 (p) REVERT: K 1044 VAL cc_start: 0.9453 (OUTLIER) cc_final: 0.9126 (p) REVERT: K 1251 ARG cc_start: 0.9077 (tpp80) cc_final: 0.8703 (ttm170) REVERT: L 141 GLU cc_start: 0.8496 (tp30) cc_final: 0.7957 (mm-30) REVERT: L 278 ASN cc_start: 0.8926 (t0) cc_final: 0.8685 (t0) REVERT: L 281 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8726 (tm-30) REVERT: L 329 LYS cc_start: 0.4796 (tttt) cc_final: 0.4205 (tttp) REVERT: L 361 ARG cc_start: 0.8481 (mmm160) cc_final: 0.8148 (mmm160) REVERT: L 411 GLU cc_start: 0.8651 (OUTLIER) cc_final: 0.8397 (pm20) REVERT: L 475 MET cc_start: 0.8782 (mmm) cc_final: 0.8436 (mtt) REVERT: L 728 GLU cc_start: 0.8717 (mm-30) cc_final: 0.8405 (mp0) REVERT: L 862 GLU cc_start: 0.8890 (OUTLIER) cc_final: 0.7078 (tp30) REVERT: L 872 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8357 (tp) REVERT: L 1034 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8466 (pp) REVERT: L 1109 ARG cc_start: 0.9178 (OUTLIER) cc_final: 0.8628 (ttp-170) REVERT: L 1139 ARG cc_start: 0.7781 (tpp80) cc_final: 0.7569 (tpp80) REVERT: L 1173 GLU cc_start: 0.8769 (mm-30) cc_final: 0.8425 (mt-10) REVERT: L 1283 ASP cc_start: 0.8660 (m-30) cc_final: 0.8316 (m-30) REVERT: M 9 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9207 (mp) REVERT: M 60 ARG cc_start: 0.7852 (mtt180) cc_final: 0.7611 (ptt-90) REVERT: M 85 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.7978 (tptp) REVERT: M 110 ARG cc_start: 0.3940 (mtm180) cc_final: 0.2824 (mmm-85) REVERT: M 150 LYS cc_start: 0.8969 (mmtp) cc_final: 0.8442 (mptt) REVERT: M 232 ARG cc_start: 0.9108 (ttm170) cc_final: 0.8723 (mtp180) REVERT: M 241 LYS cc_start: 0.9112 (tppt) cc_final: 0.8791 (mptt) REVERT: M 336 GLN cc_start: 0.8880 (mm-40) cc_final: 0.8544 (mp10) REVERT: M 433 ARG cc_start: 0.9166 (OUTLIER) cc_final: 0.8079 (ptm160) REVERT: M 792 MET cc_start: 0.9550 (mmt) cc_final: 0.9036 (mmt) REVERT: M 1006 MET cc_start: 0.9490 (mtp) cc_final: 0.9201 (mmt) REVERT: M 1095 CYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8788 (t) REVERT: M 1115 ARG cc_start: 0.9247 (OUTLIER) cc_final: 0.8910 (mmt180) REVERT: M 1139 ARG cc_start: 0.8642 (tpt-90) cc_final: 0.7879 (tpp80) REVERT: M 1267 ASN cc_start: 0.8660 (t0) cc_final: 0.7667 (t0) REVERT: M 1270 GLU cc_start: 0.7964 (mp0) cc_final: 0.7627 (mp0) REVERT: N 15 ASP cc_start: 0.8779 (OUTLIER) cc_final: 0.8413 (t0) REVERT: N 23 ASN cc_start: 0.9126 (m-40) cc_final: 0.8655 (m110) REVERT: N 56 ASP cc_start: 0.8713 (t0) cc_final: 0.8465 (t70) REVERT: O 14 ARG cc_start: 0.8391 (mtm-85) cc_final: 0.8173 (ttp-170) REVERT: O 37 HIS cc_start: 0.9057 (OUTLIER) cc_final: 0.8661 (t70) REVERT: O 63 ASP cc_start: 0.9423 (t70) cc_final: 0.9118 (t0) REVERT: P 15 ASP cc_start: 0.7941 (t0) cc_final: 0.7467 (t0) REVERT: P 19 ARG cc_start: 0.8072 (mtm110) cc_final: 0.7477 (mtm110) REVERT: P 50 MET cc_start: 0.6808 (OUTLIER) cc_final: 0.6378 (pmm) REVERT: Q 15 ASP cc_start: 0.8284 (t0) cc_final: 0.7783 (t0) REVERT: Q 19 ARG cc_start: 0.8633 (mtm-85) cc_final: 0.8041 (mtm-85) REVERT: Q 56 ASP cc_start: 0.9011 (t0) cc_final: 0.8753 (t0) REVERT: R 16 GLU cc_start: 0.8435 (mp0) cc_final: 0.8210 (mp0) REVERT: R 24 VAL cc_start: 0.8800 (t) cc_final: 0.8182 (t) REVERT: R 27 GLU cc_start: 0.8128 (mp0) cc_final: 0.7819 (mp0) REVERT: R 46 LYS cc_start: 0.9261 (mtpp) cc_final: 0.8924 (mtpt) REVERT: R 56 ASP cc_start: 0.9054 (t70) cc_final: 0.8633 (t0) REVERT: S 63 ASP cc_start: 0.9119 (t70) cc_final: 0.8880 (t70) REVERT: T 169 LYS cc_start: 0.9355 (tppt) cc_final: 0.8888 (tppt) REVERT: T 173 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9230 (pt) REVERT: T 280 SER cc_start: 0.8985 (t) cc_final: 0.8777 (t) REVERT: T 286 PHE cc_start: 0.8679 (m-80) cc_final: 0.8352 (t80) REVERT: U 245 ARG cc_start: 0.7949 (tpp80) cc_final: 0.7592 (tpp80) REVERT: V 15 LYS cc_start: 0.9214 (ptpt) cc_final: 0.8421 (mmmt) REVERT: V 60 ARG cc_start: 0.8502 (tpt-90) cc_final: 0.8302 (tpt170) REVERT: V 103 GLU cc_start: 0.8914 (pt0) cc_final: 0.8469 (pt0) REVERT: V 104 LYS cc_start: 0.8910 (tttm) cc_final: 0.8694 (mtpt) REVERT: V 131 GLU cc_start: 0.8995 (pt0) cc_final: 0.8745 (pt0) REVERT: V 245 ARG cc_start: 0.8395 (ttp80) cc_final: 0.8187 (ttp80) REVERT: W 54 GLU cc_start: 0.8406 (tp30) cc_final: 0.8189 (tp30) REVERT: W 58 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.7160 (mt-10) REVERT: W 136 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.6634 (pptt) REVERT: W 270 LYS cc_start: 0.9162 (ttpp) cc_final: 0.8954 (ttmm) REVERT: X 20 ASP cc_start: 0.8904 (m-30) cc_final: 0.8565 (m-30) REVERT: X 103 GLU cc_start: 0.8717 (mm-30) cc_final: 0.8407 (mt-10) REVERT: X 114 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8885 (pp) REVERT: Y 13 ASP cc_start: 0.9265 (t0) cc_final: 0.8880 (t0) REVERT: Y 26 LYS cc_start: 0.9446 (mmmm) cc_final: 0.9207 (mmtp) REVERT: Y 77 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8462 (mt-10) REVERT: Y 244 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6922 (mm-30) REVERT: Y 285 GLN cc_start: 0.8903 (pm20) cc_final: 0.8689 (pm20) REVERT: Y 296 ASP cc_start: 0.7078 (t0) cc_final: 0.6472 (t0) REVERT: Y 303 ILE cc_start: 0.9152 (OUTLIER) cc_final: 0.8873 (pt) REVERT: Z 66 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8744 (mp) REVERT: Z 164 VAL cc_start: 0.9205 (t) cc_final: 0.8994 (t) REVERT: Z 175 ARG cc_start: 0.8780 (ttp-170) cc_final: 0.8494 (mtm-85) REVERT: Z 190 ARG cc_start: 0.8032 (ptm-80) cc_final: 0.7544 (tmm160) REVERT: Z 219 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8716 (tm-30) REVERT: Z 229 GLN cc_start: 0.8952 (mt0) cc_final: 0.8630 (mt0) outliers start: 473 outliers final: 373 residues processed: 2090 average time/residue: 0.9374 time to fit residues: 3329.2292 Evaluate side-chains 2127 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 1719 time to evaluate : 8.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 140 ARG Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 446 LEU Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 553 THR Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 870 THR Chi-restraints excluded: chain 1 residue 923 VAL Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 1 residue 1349 THR Chi-restraints excluded: chain 2 residue 36 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 75 SER Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain 3 residue 276 ASP Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 67 ASP Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 26 CYS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain F residue 609 HIS Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 361 ILE Chi-restraints excluded: chain G residue 397 ASN Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 557 ASP Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 47 ASN Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 732 VAL Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1050 SER Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1071 ILE Chi-restraints excluded: chain H residue 1081 ILE Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1106 MET Chi-restraints excluded: chain H residue 1110 VAL Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1199 MET Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1362 LEU Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 115 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 434 ASP Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 609 LEU Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 720 VAL Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 811 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1223 GLN Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1307 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 294 GLU Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 504 GLU Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 819 LEU Chi-restraints excluded: chain J residue 824 THR Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1020 LEU Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1094 THR Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 29 GLU Chi-restraints excluded: chain K residue 45 ARG Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 235 ASP Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 687 ILE Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 763 ASP Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1022 LEU Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1044 VAL Chi-restraints excluded: chain K residue 1084 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1214 ILE Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 289 SER Chi-restraints excluded: chain L residue 321 ILE Chi-restraints excluded: chain L residue 375 VAL Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 411 GLU Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 591 GLU Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 861 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 952 LEU Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1064 VAL Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1109 ARG Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1327 THR Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 205 GLN Chi-restraints excluded: chain M residue 226 THR Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 745 GLU Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1044 VAL Chi-restraints excluded: chain M residue 1047 LEU Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1116 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain N residue 52 SER Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 32 ILE Chi-restraints excluded: chain O residue 37 HIS Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 44 LEU Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 21 VAL Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 54 PHE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 208 SER Chi-restraints excluded: chain T residue 235 ILE Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 283 LEU Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 123 ASN Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 278 LEU Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 154 LEU Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 281 VAL Chi-restraints excluded: chain W residue 285 ASP Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 157 SER Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 290 VAL Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 34 ILE Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 422 optimal weight: 5.9990 chunk 1129 optimal weight: 8.9990 chunk 248 optimal weight: 9.9990 chunk 736 optimal weight: 0.9990 chunk 309 optimal weight: 2.9990 chunk 1255 optimal weight: 1.9990 chunk 1042 optimal weight: 7.9990 chunk 581 optimal weight: 8.9990 chunk 104 optimal weight: 9.9990 chunk 415 optimal weight: 6.9990 chunk 659 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 346 GLN ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN E 63 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 427 GLN ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 47 ASN ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1369 ASN L 47 ASN L 869 HIS ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 258 HIS V 285 GLN ** W 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 67 ASN Y 148 GLN Z 150 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8967 moved from start: 0.1938 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 106617 Z= 0.211 Angle : 0.554 10.656 145014 Z= 0.284 Chirality : 0.041 0.191 16708 Planarity : 0.004 0.058 18664 Dihedral : 4.934 86.354 14448 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.60 % Favored : 96.37 % Rotamer: Outliers : 3.66 % Allowed : 15.43 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.07), residues: 12982 helix: 1.34 (0.07), residues: 5230 sheet: 0.33 (0.12), residues: 1715 loop : -0.35 (0.08), residues: 6037 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 306 HIS 0.009 0.001 HIS C2234 PHE 0.017 0.001 PHE H 191 TYR 0.027 0.001 TYR Z 62 ARG 0.011 0.000 ARG Z 45 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2243 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 1823 time to evaluate : 8.789 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: 1 12 LYS cc_start: 0.4442 (tmtt) cc_final: 0.4156 (tmtt) REVERT: 1 44 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7808 (tm-30) REVERT: 1 85 LYS cc_start: 0.9198 (tppt) cc_final: 0.7854 (tptt) REVERT: 1 110 ARG cc_start: 0.8164 (mtp85) cc_final: 0.7957 (mtm180) REVERT: 1 165 LYS cc_start: 0.9026 (mmmt) cc_final: 0.8800 (tptt) REVERT: 1 456 GLU cc_start: 0.9057 (mt-10) cc_final: 0.8811 (mt-10) REVERT: 1 580 GLU cc_start: 0.8864 (tp30) cc_final: 0.8535 (tp30) REVERT: 1 683 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9290 (tp) REVERT: 1 859 GLU cc_start: 0.8916 (tt0) cc_final: 0.8481 (tt0) REVERT: 1 1101 ARG cc_start: 0.6226 (ttt180) cc_final: 0.4764 (mtp85) REVERT: 1 1257 LYS cc_start: 0.8903 (mptt) cc_final: 0.8471 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8120 (t0) cc_final: 0.7599 (t0) REVERT: 2 19 ARG cc_start: 0.8535 (mtm-85) cc_final: 0.8106 (mtm180) REVERT: 2 56 ASP cc_start: 0.8802 (t0) cc_final: 0.8404 (t0) REVERT: 2 57 LYS cc_start: 0.9289 (mtpp) cc_final: 0.8978 (mtpp) REVERT: 3 8 LEU cc_start: 0.9078 (mp) cc_final: 0.8874 (mt) REVERT: 3 25 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8832 (mm110) REVERT: 3 79 GLU cc_start: 0.8790 (tp30) cc_final: 0.8430 (tp30) REVERT: 3 111 ARG cc_start: 0.8357 (mmp-170) cc_final: 0.8120 (mmt90) REVERT: 3 269 GLU cc_start: 0.8549 (tm-30) cc_final: 0.8330 (tm-30) REVERT: A 2241 LEU cc_start: 0.8238 (OUTLIER) cc_final: 0.7813 (tt) REVERT: E 50 ASP cc_start: 0.8936 (m-30) cc_final: 0.8732 (m-30) REVERT: E 64 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8731 (mm-30) REVERT: F 427 GLN cc_start: 0.5622 (OUTLIER) cc_final: 0.4968 (pp30) REVERT: G 73 GLU cc_start: 0.8515 (tt0) cc_final: 0.8235 (tt0) REVERT: G 123 ARG cc_start: 0.8428 (mtt90) cc_final: 0.8075 (mtt-85) REVERT: G 173 MET cc_start: 0.8524 (tpt) cc_final: 0.8279 (tpt) REVERT: G 327 ARG cc_start: 0.9383 (OUTLIER) cc_final: 0.8969 (mtt-85) REVERT: G 417 TRP cc_start: 0.8743 (m100) cc_final: 0.8445 (m-10) REVERT: G 453 LYS cc_start: 0.8762 (mtmt) cc_final: 0.8310 (mtmt) REVERT: G 456 GLU cc_start: 0.8738 (pm20) cc_final: 0.8515 (pm20) REVERT: G 510 ARG cc_start: 0.8773 (mtm-85) cc_final: 0.8514 (mtp85) REVERT: G 560 GLN cc_start: 0.9389 (OUTLIER) cc_final: 0.8923 (tt0) REVERT: H 54 PHE cc_start: 0.8777 (OUTLIER) cc_final: 0.8246 (p90) REVERT: H 307 LEU cc_start: 0.6653 (tp) cc_final: 0.6263 (pp) REVERT: H 533 LEU cc_start: 0.9138 (pp) cc_final: 0.8774 (pp) REVERT: H 777 GLU cc_start: 0.8927 (mt-10) cc_final: 0.8692 (mt-10) REVERT: H 792 MET cc_start: 0.9565 (mmt) cc_final: 0.9273 (mmp) REVERT: H 1144 ASP cc_start: 0.8215 (t0) cc_final: 0.7227 (t0) REVERT: H 1146 GLU cc_start: 0.8266 (pm20) cc_final: 0.7036 (pm20) REVERT: H 1199 MET cc_start: 0.8780 (OUTLIER) cc_final: 0.8507 (mmp) REVERT: H 1219 GLU cc_start: 0.9042 (tp30) cc_final: 0.8671 (tt0) REVERT: H 1270 GLU cc_start: 0.8584 (mp0) cc_final: 0.8155 (mp0) REVERT: I 12 LYS cc_start: 0.3954 (tptt) cc_final: 0.2713 (tptm) REVERT: I 29 GLU cc_start: 0.3256 (OUTLIER) cc_final: 0.2372 (mm-30) REVERT: I 115 MET cc_start: 0.9207 (OUTLIER) cc_final: 0.8716 (mtt) REVERT: I 208 ASN cc_start: 0.8443 (m-40) cc_final: 0.8148 (m110) REVERT: I 245 ARG cc_start: 0.9239 (mtt90) cc_final: 0.8948 (mtt90) REVERT: I 257 ASN cc_start: 0.8736 (t0) cc_final: 0.8369 (m110) REVERT: I 862 GLU cc_start: 0.8675 (OUTLIER) cc_final: 0.7760 (tp30) REVERT: I 1001 VAL cc_start: 0.9302 (t) cc_final: 0.9014 (m) REVERT: I 1150 MET cc_start: 0.9473 (tmm) cc_final: 0.9101 (tmm) REVERT: I 1247 ARG cc_start: 0.9144 (tpp-160) cc_final: 0.8826 (mmp80) REVERT: J 44 GLU cc_start: 0.8564 (pt0) cc_final: 0.8284 (pt0) REVERT: J 60 ARG cc_start: 0.8777 (mtp180) cc_final: 0.8215 (ptt-90) REVERT: J 141 GLU cc_start: 0.7369 (tm-30) cc_final: 0.7064 (tm-30) REVERT: J 143 PHE cc_start: 0.8956 (m-80) cc_final: 0.8580 (m-80) REVERT: J 224 LEU cc_start: 0.9398 (mt) cc_final: 0.9113 (mt) REVERT: J 324 ASP cc_start: 0.8605 (t0) cc_final: 0.7727 (t0) REVERT: J 358 ASP cc_start: 0.8854 (OUTLIER) cc_final: 0.8521 (m-30) REVERT: J 361 ARG cc_start: 0.8613 (mmm-85) cc_final: 0.8069 (mmm-85) REVERT: J 413 LYS cc_start: 0.9576 (mtmm) cc_final: 0.9359 (mtpt) REVERT: J 776 ASP cc_start: 0.8751 (t0) cc_final: 0.8430 (t0) REVERT: J 789 MET cc_start: 0.9671 (tpp) cc_final: 0.9256 (tpp) REVERT: J 1068 GLU cc_start: 0.8307 (mp0) cc_final: 0.8082 (mp0) REVERT: J 1125 ASP cc_start: 0.8852 (p0) cc_final: 0.8241 (t0) REVERT: J 1269 GLU cc_start: 0.7894 (mp0) cc_final: 0.7579 (mp0) REVERT: K 1 MET cc_start: 0.7888 (OUTLIER) cc_final: 0.5712 (mtt) REVERT: K 12 LYS cc_start: 0.9238 (mmtp) cc_final: 0.8724 (tttt) REVERT: K 13 VAL cc_start: 0.9409 (t) cc_final: 0.9092 (p) REVERT: K 46 TYR cc_start: 0.4982 (t80) cc_final: 0.3974 (t80) REVERT: K 223 MET cc_start: 0.9674 (tmm) cc_final: 0.9368 (tmm) REVERT: K 361 ARG cc_start: 0.8688 (mtp85) cc_final: 0.8236 (mtp85) REVERT: K 390 ASP cc_start: 0.8193 (p0) cc_final: 0.7881 (p0) REVERT: K 444 ASP cc_start: 0.9035 (m-30) cc_final: 0.8686 (m-30) REVERT: K 482 ARG cc_start: 0.8062 (ptm-80) cc_final: 0.7702 (ptm-80) REVERT: K 671 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9071 (tm) REVERT: K 856 MET cc_start: 0.9121 (mtt) cc_final: 0.8800 (mmm) REVERT: K 928 LYS cc_start: 0.9281 (ttmm) cc_final: 0.9058 (ttmm) REVERT: K 1006 MET cc_start: 0.9479 (mmm) cc_final: 0.9045 (mmm) REVERT: K 1037 VAL cc_start: 0.9293 (OUTLIER) cc_final: 0.8992 (p) REVERT: K 1221 ASP cc_start: 0.9282 (t0) cc_final: 0.9076 (t0) REVERT: K 1251 ARG cc_start: 0.9079 (tpp80) cc_final: 0.8679 (ttm170) REVERT: K 1369 ASN cc_start: 0.8189 (m-40) cc_final: 0.7701 (m-40) REVERT: L 141 GLU cc_start: 0.8500 (tp30) cc_final: 0.7954 (mm-30) REVERT: L 224 LEU cc_start: 0.9582 (mt) cc_final: 0.9302 (mm) REVERT: L 278 ASN cc_start: 0.8867 (OUTLIER) cc_final: 0.8622 (t0) REVERT: L 281 GLN cc_start: 0.9016 (tm-30) cc_final: 0.8765 (tm-30) REVERT: L 329 LYS cc_start: 0.4754 (tttt) cc_final: 0.4105 (tttp) REVERT: L 361 ARG cc_start: 0.8479 (mmm160) cc_final: 0.8263 (mmm160) REVERT: L 475 MET cc_start: 0.8745 (mmm) cc_final: 0.8429 (mtt) REVERT: L 728 GLU cc_start: 0.8697 (mm-30) cc_final: 0.8395 (mp0) REVERT: L 862 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.6843 (tp30) REVERT: L 872 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8355 (tp) REVERT: L 1106 MET cc_start: 0.9444 (OUTLIER) cc_final: 0.8891 (mtm) REVERT: L 1109 ARG cc_start: 0.9153 (OUTLIER) cc_final: 0.8596 (ttp-170) REVERT: L 1173 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8415 (mt-10) REVERT: L 1269 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8293 (mp0) REVERT: L 1283 ASP cc_start: 0.8654 (m-30) cc_final: 0.8319 (m-30) REVERT: M 9 LEU cc_start: 0.9580 (OUTLIER) cc_final: 0.9195 (mp) REVERT: M 60 ARG cc_start: 0.7732 (mtt180) cc_final: 0.7499 (ptt-90) REVERT: M 85 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8381 (mmmt) REVERT: M 110 ARG cc_start: 0.3906 (mtm180) cc_final: 0.2856 (mmm-85) REVERT: M 150 LYS cc_start: 0.8973 (mmtp) cc_final: 0.8474 (mptt) REVERT: M 232 ARG cc_start: 0.9089 (ttm170) cc_final: 0.8736 (mtp180) REVERT: M 241 LYS cc_start: 0.9109 (tppt) cc_final: 0.8789 (mptt) REVERT: M 336 GLN cc_start: 0.8865 (mm-40) cc_final: 0.8551 (mp10) REVERT: M 361 ARG cc_start: 0.8212 (mmm160) cc_final: 0.7955 (mmm160) REVERT: M 433 ARG cc_start: 0.9123 (OUTLIER) cc_final: 0.8052 (ptm160) REVERT: M 728 GLU cc_start: 0.8554 (mp0) cc_final: 0.8203 (mp0) REVERT: M 1006 MET cc_start: 0.9463 (mtp) cc_final: 0.9205 (mmt) REVERT: M 1095 CYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8743 (t) REVERT: M 1115 ARG cc_start: 0.9243 (OUTLIER) cc_final: 0.8911 (mmt180) REVERT: M 1139 ARG cc_start: 0.8738 (tpt-90) cc_final: 0.7957 (tpp80) REVERT: M 1173 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8561 (mt-10) REVERT: M 1267 ASN cc_start: 0.8651 (t0) cc_final: 0.7656 (t0) REVERT: M 1270 GLU cc_start: 0.8028 (mp0) cc_final: 0.7636 (mp0) REVERT: N 15 ASP cc_start: 0.8786 (OUTLIER) cc_final: 0.8403 (t0) REVERT: N 23 ASN cc_start: 0.9122 (m-40) cc_final: 0.8631 (m110) REVERT: N 56 ASP cc_start: 0.8690 (t0) cc_final: 0.8438 (t70) REVERT: O 14 ARG cc_start: 0.8438 (mtm-85) cc_final: 0.8210 (ttp-170) REVERT: O 63 ASP cc_start: 0.9407 (t70) cc_final: 0.9127 (t0) REVERT: P 50 MET cc_start: 0.6778 (OUTLIER) cc_final: 0.6339 (pmm) REVERT: P 57 LYS cc_start: 0.9321 (mmtp) cc_final: 0.8993 (mmmt) REVERT: Q 15 ASP cc_start: 0.8312 (t0) cc_final: 0.7824 (t0) REVERT: Q 19 ARG cc_start: 0.8667 (mtm-85) cc_final: 0.8116 (mtm-85) REVERT: Q 56 ASP cc_start: 0.9026 (t0) cc_final: 0.8745 (t0) REVERT: Q 74 ARG cc_start: 0.8005 (mtp-110) cc_final: 0.7443 (ptp-110) REVERT: R 24 VAL cc_start: 0.8776 (t) cc_final: 0.8273 (t) REVERT: R 27 GLU cc_start: 0.8103 (mp0) cc_final: 0.7703 (mp0) REVERT: R 46 LYS cc_start: 0.9250 (mtpp) cc_final: 0.8923 (mtpt) REVERT: S 63 ASP cc_start: 0.9112 (t70) cc_final: 0.8862 (t70) REVERT: T 169 LYS cc_start: 0.9346 (tppt) cc_final: 0.8880 (tppt) REVERT: T 280 SER cc_start: 0.9015 (t) cc_final: 0.8812 (t) REVERT: T 286 PHE cc_start: 0.8697 (m-80) cc_final: 0.8368 (t80) REVERT: U 245 ARG cc_start: 0.7901 (tpp80) cc_final: 0.7240 (tmm-80) REVERT: V 15 LYS cc_start: 0.9202 (ptpt) cc_final: 0.8473 (mmmt) REVERT: V 103 GLU cc_start: 0.8899 (pt0) cc_final: 0.8454 (pt0) REVERT: V 131 GLU cc_start: 0.8995 (pt0) cc_final: 0.8761 (pt0) REVERT: V 245 ARG cc_start: 0.8370 (ttp80) cc_final: 0.8154 (ttp80) REVERT: W 54 GLU cc_start: 0.8290 (tp30) cc_final: 0.8077 (tp30) REVERT: W 58 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.7203 (mt-10) REVERT: W 136 LYS cc_start: 0.8770 (OUTLIER) cc_final: 0.6672 (pptt) REVERT: W 270 LYS cc_start: 0.9138 (ttpp) cc_final: 0.8931 (ttmm) REVERT: X 18 ILE cc_start: 0.9164 (pt) cc_final: 0.8959 (mt) REVERT: X 20 ASP cc_start: 0.8887 (m-30) cc_final: 0.8536 (m-30) REVERT: X 103 GLU cc_start: 0.8677 (mm-30) cc_final: 0.8370 (mt-10) REVERT: X 114 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8842 (pp) REVERT: X 292 ASP cc_start: 0.8140 (OUTLIER) cc_final: 0.7648 (m-30) REVERT: Y 13 ASP cc_start: 0.9256 (t0) cc_final: 0.8858 (t0) REVERT: Y 77 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8430 (mt-10) REVERT: Y 244 GLU cc_start: 0.7307 (mm-30) cc_final: 0.6996 (mm-30) REVERT: Y 303 ILE cc_start: 0.9136 (OUTLIER) cc_final: 0.8867 (pt) REVERT: Z 66 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.8703 (mp) REVERT: Z 113 GLU cc_start: 0.8232 (pp20) cc_final: 0.7896 (pp20) REVERT: Z 164 VAL cc_start: 0.9186 (t) cc_final: 0.8970 (t) REVERT: Z 190 ARG cc_start: 0.8008 (ptm-80) cc_final: 0.7492 (tmm160) REVERT: Z 219 GLU cc_start: 0.9090 (tm-30) cc_final: 0.8709 (tm-30) REVERT: Z 229 GLN cc_start: 0.8940 (mt0) cc_final: 0.8604 (mt0) outliers start: 420 outliers final: 297 residues processed: 2102 average time/residue: 0.9486 time to fit residues: 3403.0804 Evaluate side-chains 2093 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1763 time to evaluate : 8.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 140 ARG Chi-restraints excluded: chain 1 residue 321 ILE Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 446 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 683 LEU Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 856 MET Chi-restraints excluded: chain 1 residue 923 VAL Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain C residue 2238 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 427 GLN Chi-restraints excluded: chain F residue 501 LEU Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 327 ARG Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 361 ILE Chi-restraints excluded: chain G residue 397 ASN Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1050 SER Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1110 VAL Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1199 MET Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1362 LEU Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 115 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 609 LEU Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 58 CYS Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 117 THR Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 294 GLU Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 670 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1349 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 441 ASP Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 454 LEU Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1022 LEU Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 278 ASN Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 783 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1109 ARG Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 226 THR Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 745 GLU Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 893 LEU Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1047 LEU Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain P residue 68 VAL Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 54 PHE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 208 SER Chi-restraints excluded: chain T residue 243 LEU Chi-restraints excluded: chain T residue 258 ASP Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 258 HIS Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 154 LEU Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 285 ASP Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 292 ASP Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 159 ASP Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 1210 optimal weight: 7.9990 chunk 141 optimal weight: 9.9990 chunk 715 optimal weight: 3.9990 chunk 917 optimal weight: 0.8980 chunk 710 optimal weight: 4.9990 chunk 1057 optimal weight: 4.9990 chunk 701 optimal weight: 4.9990 chunk 1251 optimal weight: 0.9990 chunk 782 optimal weight: 10.0000 chunk 762 optimal weight: 5.9990 chunk 577 optimal weight: 0.1980 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN E 63 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 109 GLN G 441 GLN ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1160 ASN H1350 HIS I 47 ASN ** I 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 901 HIS I1223 GLN ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 ASN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 HIS ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 80 GLN V 285 GLN Y 67 ASN Y 148 GLN Y 170 GLN Z 150 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8953 moved from start: 0.2063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 106617 Z= 0.175 Angle : 0.543 11.243 145014 Z= 0.278 Chirality : 0.040 0.192 16708 Planarity : 0.004 0.067 18664 Dihedral : 4.757 84.740 14448 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 6.43 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.50 % Favored : 96.47 % Rotamer: Outliers : 3.34 % Allowed : 16.15 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.07), residues: 12982 helix: 1.41 (0.07), residues: 5253 sheet: 0.35 (0.12), residues: 1727 loop : -0.32 (0.08), residues: 6002 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 306 HIS 0.036 0.001 HIS V 258 PHE 0.016 0.001 PHE H 191 TYR 0.028 0.001 TYR Z 62 ARG 0.013 0.000 ARG V 74 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2257 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 1874 time to evaluate : 8.923 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: 1 12 LYS cc_start: 0.4418 (tmtt) cc_final: 0.4151 (tmtt) REVERT: 1 44 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7725 (tm-30) REVERT: 1 85 LYS cc_start: 0.9190 (tppt) cc_final: 0.7859 (tptt) REVERT: 1 110 ARG cc_start: 0.8159 (mtp85) cc_final: 0.7956 (mtm180) REVERT: 1 165 LYS cc_start: 0.8992 (mmmt) cc_final: 0.8742 (tptt) REVERT: 1 456 GLU cc_start: 0.9055 (mt-10) cc_final: 0.8797 (mt-10) REVERT: 1 580 GLU cc_start: 0.8859 (tp30) cc_final: 0.8524 (tp30) REVERT: 1 683 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9272 (tp) REVERT: 1 859 GLU cc_start: 0.8913 (tt0) cc_final: 0.8480 (tt0) REVERT: 1 1040 ASP cc_start: 0.9257 (m-30) cc_final: 0.9008 (m-30) REVERT: 1 1101 ARG cc_start: 0.6186 (ttt180) cc_final: 0.4736 (mtp85) REVERT: 1 1257 LYS cc_start: 0.8928 (mptt) cc_final: 0.8469 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8111 (t0) cc_final: 0.7574 (t0) REVERT: 1 1298 ASP cc_start: 0.8255 (p0) cc_final: 0.8040 (p0) REVERT: 2 56 ASP cc_start: 0.8762 (t0) cc_final: 0.8342 (t0) REVERT: 2 57 LYS cc_start: 0.9295 (mtpp) cc_final: 0.8922 (mtpp) REVERT: 3 10 ARG cc_start: 0.7684 (ttp80) cc_final: 0.6950 (ttp80) REVERT: 3 25 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8825 (mm110) REVERT: 3 79 GLU cc_start: 0.8778 (tp30) cc_final: 0.8411 (tp30) REVERT: 3 111 ARG cc_start: 0.8386 (mmp-170) cc_final: 0.8175 (mmt90) REVERT: 3 269 GLU cc_start: 0.8548 (tm-30) cc_final: 0.8326 (tm-30) REVERT: A 2236 ARG cc_start: 0.9124 (mtp-110) cc_final: 0.8616 (ttm-80) REVERT: A 2241 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7770 (tt) REVERT: E 49 GLU cc_start: 0.9088 (pm20) cc_final: 0.8812 (pm20) REVERT: E 50 ASP cc_start: 0.8938 (m-30) cc_final: 0.8655 (m-30) REVERT: E 64 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8677 (mm-30) REVERT: G 73 GLU cc_start: 0.8589 (tt0) cc_final: 0.8363 (tt0) REVERT: G 123 ARG cc_start: 0.8401 (mtt90) cc_final: 0.8060 (mtt-85) REVERT: G 173 MET cc_start: 0.8498 (tpt) cc_final: 0.8265 (tpt) REVERT: G 327 ARG cc_start: 0.9384 (OUTLIER) cc_final: 0.8983 (mtt-85) REVERT: G 417 TRP cc_start: 0.8676 (m100) cc_final: 0.8366 (m-10) REVERT: G 453 LYS cc_start: 0.8747 (mtmt) cc_final: 0.8262 (mtmt) REVERT: G 456 GLU cc_start: 0.8722 (pm20) cc_final: 0.8486 (pm20) REVERT: G 510 ARG cc_start: 0.8762 (mtm-85) cc_final: 0.8505 (mtp85) REVERT: G 560 GLN cc_start: 0.9335 (OUTLIER) cc_final: 0.9127 (tt0) REVERT: H 54 PHE cc_start: 0.8742 (OUTLIER) cc_final: 0.8194 (p90) REVERT: H 533 LEU cc_start: 0.9098 (pp) cc_final: 0.8695 (pp) REVERT: H 777 GLU cc_start: 0.8922 (mt-10) cc_final: 0.8686 (mt-10) REVERT: H 792 MET cc_start: 0.9557 (mmt) cc_final: 0.9261 (mmp) REVERT: H 1048 LEU cc_start: 0.9616 (OUTLIER) cc_final: 0.9209 (tp) REVERT: H 1112 ASP cc_start: 0.8796 (t0) cc_final: 0.8399 (t0) REVERT: H 1144 ASP cc_start: 0.8149 (t0) cc_final: 0.7207 (t0) REVERT: H 1146 GLU cc_start: 0.8271 (pm20) cc_final: 0.7037 (pm20) REVERT: H 1219 GLU cc_start: 0.9039 (tp30) cc_final: 0.8683 (tt0) REVERT: H 1269 GLU cc_start: 0.7784 (pm20) cc_final: 0.7573 (pm20) REVERT: H 1270 GLU cc_start: 0.8406 (mp0) cc_final: 0.8098 (mp0) REVERT: I 12 LYS cc_start: 0.4186 (tptt) cc_final: 0.2941 (tptm) REVERT: I 29 GLU cc_start: 0.3193 (OUTLIER) cc_final: 0.2347 (mm-30) REVERT: I 41 ASP cc_start: 0.2994 (OUTLIER) cc_final: 0.2766 (t0) REVERT: I 208 ASN cc_start: 0.8396 (m-40) cc_final: 0.8120 (m110) REVERT: I 245 ARG cc_start: 0.9243 (mtt90) cc_final: 0.8975 (mtt90) REVERT: I 257 ASN cc_start: 0.8764 (t0) cc_final: 0.8408 (m110) REVERT: I 502 ARG cc_start: 0.8952 (OUTLIER) cc_final: 0.7616 (mmt90) REVERT: I 681 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9071 (mp) REVERT: I 862 GLU cc_start: 0.8696 (OUTLIER) cc_final: 0.7808 (tp30) REVERT: I 932 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.8362 (mt-10) REVERT: I 1074 THR cc_start: 0.9454 (OUTLIER) cc_final: 0.9223 (p) REVERT: I 1137 VAL cc_start: 0.9336 (t) cc_final: 0.9126 (m) REVERT: I 1150 MET cc_start: 0.9474 (tmm) cc_final: 0.9128 (tmm) REVERT: I 1247 ARG cc_start: 0.9134 (tpp-160) cc_final: 0.8836 (mmp80) REVERT: J 44 GLU cc_start: 0.8555 (pt0) cc_final: 0.8226 (pt0) REVERT: J 60 ARG cc_start: 0.8782 (mtp180) cc_final: 0.8230 (ptt-90) REVERT: J 141 GLU cc_start: 0.7380 (tm-30) cc_final: 0.7059 (tm-30) REVERT: J 143 PHE cc_start: 0.8921 (m-80) cc_final: 0.8546 (m-80) REVERT: J 224 LEU cc_start: 0.9342 (mt) cc_final: 0.9123 (mt) REVERT: J 324 ASP cc_start: 0.8606 (t0) cc_final: 0.7441 (t0) REVERT: J 358 ASP cc_start: 0.8840 (OUTLIER) cc_final: 0.8509 (m-30) REVERT: J 413 LYS cc_start: 0.9570 (mtmm) cc_final: 0.9354 (mtpt) REVERT: J 776 ASP cc_start: 0.8744 (t0) cc_final: 0.8403 (t0) REVERT: J 789 MET cc_start: 0.9659 (tpp) cc_final: 0.9241 (tpp) REVERT: J 1125 ASP cc_start: 0.8839 (p0) cc_final: 0.8228 (t0) REVERT: J 1158 GLU cc_start: 0.9273 (tp30) cc_final: 0.8943 (tt0) REVERT: J 1221 ASP cc_start: 0.8690 (OUTLIER) cc_final: 0.8326 (t70) REVERT: J 1269 GLU cc_start: 0.7951 (mp0) cc_final: 0.7588 (mp0) REVERT: K 1 MET cc_start: 0.7751 (OUTLIER) cc_final: 0.5848 (mtt) REVERT: K 12 LYS cc_start: 0.9240 (mmtp) cc_final: 0.8750 (tttt) REVERT: K 13 VAL cc_start: 0.9392 (t) cc_final: 0.9078 (p) REVERT: K 46 TYR cc_start: 0.4884 (t80) cc_final: 0.3972 (t80) REVERT: K 223 MET cc_start: 0.9676 (tmm) cc_final: 0.9370 (tmm) REVERT: K 361 ARG cc_start: 0.8686 (mtp85) cc_final: 0.8232 (mtp85) REVERT: K 390 ASP cc_start: 0.8179 (p0) cc_final: 0.7829 (p0) REVERT: K 444 ASP cc_start: 0.9020 (m-30) cc_final: 0.8670 (m-30) REVERT: K 538 ASP cc_start: 0.8911 (m-30) cc_final: 0.8591 (m-30) REVERT: K 671 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9011 (tm) REVERT: K 856 MET cc_start: 0.9107 (mtt) cc_final: 0.8777 (mmm) REVERT: K 928 LYS cc_start: 0.9281 (ttmm) cc_final: 0.9040 (ttmm) REVERT: K 1006 MET cc_start: 0.9474 (mmm) cc_final: 0.9062 (mmm) REVERT: K 1037 VAL cc_start: 0.9232 (OUTLIER) cc_final: 0.8936 (p) REVERT: K 1251 ARG cc_start: 0.9095 (tpp80) cc_final: 0.8770 (ttm170) REVERT: L 141 GLU cc_start: 0.8547 (tp30) cc_final: 0.8059 (mm-30) REVERT: L 224 LEU cc_start: 0.9572 (mt) cc_final: 0.9293 (mm) REVERT: L 278 ASN cc_start: 0.8864 (t0) cc_final: 0.8653 (t0) REVERT: L 329 LYS cc_start: 0.4351 (tttt) cc_final: 0.3710 (tttp) REVERT: L 361 ARG cc_start: 0.8452 (mmm160) cc_final: 0.8214 (mmm160) REVERT: L 475 MET cc_start: 0.8718 (mmm) cc_final: 0.8365 (mtt) REVERT: L 563 ASP cc_start: 0.8543 (p0) cc_final: 0.8227 (t0) REVERT: L 728 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8418 (mp0) REVERT: L 862 GLU cc_start: 0.8738 (OUTLIER) cc_final: 0.6873 (tp30) REVERT: L 872 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8343 (tp) REVERT: L 1106 MET cc_start: 0.9398 (OUTLIER) cc_final: 0.8802 (mtm) REVERT: L 1138 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7726 (tm-30) REVERT: L 1269 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8302 (mp0) REVERT: L 1283 ASP cc_start: 0.8658 (m-30) cc_final: 0.8321 (m-30) REVERT: M 9 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9201 (mp) REVERT: M 60 ARG cc_start: 0.7767 (mtt180) cc_final: 0.7538 (ptt-90) REVERT: M 85 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8380 (mmmt) REVERT: M 110 ARG cc_start: 0.3779 (mtm180) cc_final: 0.2925 (mmm-85) REVERT: M 232 ARG cc_start: 0.9059 (ttm170) cc_final: 0.8663 (mtp180) REVERT: M 241 LYS cc_start: 0.9095 (tppt) cc_final: 0.8738 (mptt) REVERT: M 336 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8402 (mp10) REVERT: M 361 ARG cc_start: 0.8205 (mmm160) cc_final: 0.7936 (mmm160) REVERT: M 433 ARG cc_start: 0.9081 (OUTLIER) cc_final: 0.7958 (ptm160) REVERT: M 728 GLU cc_start: 0.8604 (mp0) cc_final: 0.8242 (mp0) REVERT: M 1006 MET cc_start: 0.9452 (mtp) cc_final: 0.9201 (mmt) REVERT: M 1011 MET cc_start: 0.9561 (mtp) cc_final: 0.9297 (mtm) REVERT: M 1095 CYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8738 (t) REVERT: M 1115 ARG cc_start: 0.9268 (OUTLIER) cc_final: 0.8895 (mmt180) REVERT: M 1139 ARG cc_start: 0.8754 (tpt-90) cc_final: 0.7958 (tpp80) REVERT: M 1173 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8579 (mt-10) REVERT: M 1267 ASN cc_start: 0.8644 (t0) cc_final: 0.7643 (t0) REVERT: M 1270 GLU cc_start: 0.8041 (mp0) cc_final: 0.7636 (mp0) REVERT: M 1283 ASP cc_start: 0.8862 (m-30) cc_final: 0.8550 (m-30) REVERT: N 15 ASP cc_start: 0.8840 (OUTLIER) cc_final: 0.8402 (t0) REVERT: N 23 ASN cc_start: 0.9110 (m-40) cc_final: 0.8619 (m110) REVERT: N 56 ASP cc_start: 0.8675 (t0) cc_final: 0.8430 (t70) REVERT: O 14 ARG cc_start: 0.8480 (mtm-85) cc_final: 0.8226 (ttp80) REVERT: O 15 ASP cc_start: 0.8877 (m-30) cc_final: 0.8182 (t0) REVERT: O 63 ASP cc_start: 0.9391 (t70) cc_final: 0.9119 (t0) REVERT: P 15 ASP cc_start: 0.8085 (p0) cc_final: 0.7877 (t0) REVERT: P 19 ARG cc_start: 0.8537 (mtm-85) cc_final: 0.7851 (mtm110) REVERT: P 50 MET cc_start: 0.6705 (OUTLIER) cc_final: 0.6262 (pmm) REVERT: P 57 LYS cc_start: 0.9321 (mmtp) cc_final: 0.8999 (mmmt) REVERT: Q 15 ASP cc_start: 0.8355 (t0) cc_final: 0.8022 (t0) REVERT: Q 19 ARG cc_start: 0.8708 (mtm-85) cc_final: 0.8172 (mtm-85) REVERT: Q 50 MET cc_start: 0.9022 (mtm) cc_final: 0.8682 (mtp) REVERT: Q 56 ASP cc_start: 0.8975 (t0) cc_final: 0.8692 (t0) REVERT: Q 74 ARG cc_start: 0.7983 (mtp-110) cc_final: 0.7419 (ptp-110) REVERT: R 24 VAL cc_start: 0.8676 (t) cc_final: 0.8135 (t) REVERT: R 27 GLU cc_start: 0.8112 (mp0) cc_final: 0.7700 (mp0) REVERT: R 46 LYS cc_start: 0.9247 (mtpp) cc_final: 0.8919 (mtpt) REVERT: R 56 ASP cc_start: 0.8838 (t70) cc_final: 0.8638 (t0) REVERT: S 63 ASP cc_start: 0.9143 (t70) cc_final: 0.8856 (t70) REVERT: T 169 LYS cc_start: 0.9339 (tppt) cc_final: 0.8880 (tppt) REVERT: T 280 SER cc_start: 0.9022 (t) cc_final: 0.8812 (t) REVERT: T 286 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8409 (t80) REVERT: U 82 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8635 (mp) REVERT: V 15 LYS cc_start: 0.9191 (ptpt) cc_final: 0.8448 (mmmt) REVERT: V 103 GLU cc_start: 0.8918 (pt0) cc_final: 0.8522 (pt0) REVERT: V 131 GLU cc_start: 0.8996 (pt0) cc_final: 0.8755 (pt0) REVERT: V 166 LYS cc_start: 0.9415 (mtmt) cc_final: 0.9160 (mttp) REVERT: V 245 ARG cc_start: 0.8358 (ttp80) cc_final: 0.8152 (ttp80) REVERT: V 297 ASN cc_start: 0.9166 (t160) cc_final: 0.8894 (t0) REVERT: W 54 GLU cc_start: 0.8241 (tp30) cc_final: 0.8019 (tp30) REVERT: W 58 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.7151 (mt-10) REVERT: W 136 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.6486 (pptt) REVERT: X 20 ASP cc_start: 0.8882 (m-30) cc_final: 0.8533 (m-30) REVERT: X 103 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8259 (mt-10) REVERT: X 114 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8827 (pp) REVERT: X 197 MET cc_start: 0.8416 (mtt) cc_final: 0.8131 (mtm) REVERT: X 292 ASP cc_start: 0.8120 (OUTLIER) cc_final: 0.7640 (m-30) REVERT: Y 13 ASP cc_start: 0.9260 (t0) cc_final: 0.8858 (t0) REVERT: Y 77 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8425 (mt-10) REVERT: Y 244 GLU cc_start: 0.7358 (mm-30) cc_final: 0.7012 (mm-30) REVERT: Y 303 ILE cc_start: 0.9122 (OUTLIER) cc_final: 0.8859 (pt) REVERT: Z 66 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.8709 (mp) REVERT: Z 113 GLU cc_start: 0.8204 (pp20) cc_final: 0.7876 (pp20) REVERT: Z 164 VAL cc_start: 0.9170 (t) cc_final: 0.8952 (t) REVERT: Z 190 ARG cc_start: 0.7996 (ptm-80) cc_final: 0.7754 (tmm160) REVERT: Z 202 LYS cc_start: 0.9128 (mtmt) cc_final: 0.8824 (mtmt) REVERT: Z 219 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8700 (tm-30) REVERT: Z 229 GLN cc_start: 0.8928 (mt0) cc_final: 0.8569 (mt0) outliers start: 383 outliers final: 286 residues processed: 2132 average time/residue: 0.9172 time to fit residues: 3325.9438 Evaluate side-chains 2098 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1774 time to evaluate : 8.689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 321 ILE Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 446 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 683 LEU Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 856 MET Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1212 LYS Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 26 LYS Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain 3 residue 276 ASP Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain C residue 2207 VAL Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 501 LEU Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 327 ARG Chi-restraints excluded: chain G residue 344 ASP Chi-restraints excluded: chain G residue 361 ILE Chi-restraints excluded: chain G residue 397 ASN Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 581 THR Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 41 ASP Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 932 GLU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1223 GLN Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 117 THR Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 670 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 720 VAL Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 795 ASN Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 819 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1349 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 29 GLU Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 441 ASP Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 454 LEU Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 47 ASN Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 1050 SER Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1138 GLU Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 205 GLN Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 745 GLU Chi-restraints excluded: chain M residue 795 ASN Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1047 LEU Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 208 SER Chi-restraints excluded: chain T residue 243 LEU Chi-restraints excluded: chain T residue 258 ASP Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 286 PHE Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 230 LEU Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 292 ASP Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 773 optimal weight: 3.9990 chunk 499 optimal weight: 8.9990 chunk 747 optimal weight: 3.9990 chunk 376 optimal weight: 8.9990 chunk 245 optimal weight: 8.9990 chunk 242 optimal weight: 0.9990 chunk 795 optimal weight: 5.9990 chunk 852 optimal weight: 1.9990 chunk 618 optimal weight: 6.9990 chunk 116 optimal weight: 5.9990 chunk 983 optimal weight: 0.9980 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN E 63 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 874 GLN H1350 HIS I 47 ASN ** I 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1166 HIS ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1369 ASN L 47 ASN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 258 HIS V 285 GLN Y 67 ASN Y 148 GLN Z 47 HIS Z 150 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8951 moved from start: 0.2138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 106617 Z= 0.181 Angle : 0.543 10.663 145014 Z= 0.277 Chirality : 0.041 0.313 16708 Planarity : 0.004 0.066 18664 Dihedral : 4.667 83.168 14447 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.40 % Favored : 96.56 % Rotamer: Outliers : 3.46 % Allowed : 16.22 % Favored : 80.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.07), residues: 12982 helix: 1.41 (0.07), residues: 5277 sheet: 0.33 (0.12), residues: 1725 loop : -0.31 (0.08), residues: 5980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 306 HIS 0.011 0.001 HIS C2234 PHE 0.016 0.001 PHE H 191 TYR 0.028 0.001 TYR Z 62 ARG 0.014 0.000 ARG K 236 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2232 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 1835 time to evaluate : 8.876 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: 1 12 LYS cc_start: 0.4419 (tmtt) cc_final: 0.4158 (tmtt) REVERT: 1 44 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7703 (tm-30) REVERT: 1 85 LYS cc_start: 0.9208 (tppt) cc_final: 0.7851 (tptt) REVERT: 1 110 ARG cc_start: 0.8156 (mtp85) cc_final: 0.7954 (mtm180) REVERT: 1 165 LYS cc_start: 0.8992 (mmmt) cc_final: 0.8733 (tptt) REVERT: 1 456 GLU cc_start: 0.9061 (mt-10) cc_final: 0.8809 (mt-10) REVERT: 1 580 GLU cc_start: 0.8832 (tp30) cc_final: 0.8531 (tp30) REVERT: 1 683 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9261 (tp) REVERT: 1 859 GLU cc_start: 0.8958 (tt0) cc_final: 0.8536 (tt0) REVERT: 1 1040 ASP cc_start: 0.9254 (m-30) cc_final: 0.9026 (m-30) REVERT: 1 1101 ARG cc_start: 0.6154 (ttt180) cc_final: 0.4695 (mtp85) REVERT: 1 1257 LYS cc_start: 0.8925 (mptt) cc_final: 0.8463 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8094 (t0) cc_final: 0.7573 (t0) REVERT: 1 1298 ASP cc_start: 0.8247 (p0) cc_final: 0.8042 (p0) REVERT: 2 56 ASP cc_start: 0.8761 (t0) cc_final: 0.8337 (t0) REVERT: 2 57 LYS cc_start: 0.9294 (mtpp) cc_final: 0.8901 (mtpp) REVERT: 3 10 ARG cc_start: 0.7696 (ttp80) cc_final: 0.7148 (ttp80) REVERT: 3 25 GLN cc_start: 0.9066 (mm-40) cc_final: 0.8825 (mm110) REVERT: 3 79 GLU cc_start: 0.8769 (tp30) cc_final: 0.8400 (tp30) REVERT: 3 269 GLU cc_start: 0.8549 (tm-30) cc_final: 0.8334 (tm-30) REVERT: A 2236 ARG cc_start: 0.9145 (mtp-110) cc_final: 0.8667 (ttm-80) REVERT: A 2241 LEU cc_start: 0.8237 (OUTLIER) cc_final: 0.7827 (tt) REVERT: E 49 GLU cc_start: 0.9077 (pm20) cc_final: 0.8796 (pm20) REVERT: E 64 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8692 (mm-30) REVERT: F 371 PHE cc_start: 0.8545 (m-80) cc_final: 0.8301 (m-80) REVERT: F 619 PHE cc_start: 0.6705 (m-80) cc_final: 0.6492 (m-80) REVERT: G 62 ASP cc_start: 0.7539 (OUTLIER) cc_final: 0.7254 (p0) REVERT: G 123 ARG cc_start: 0.8396 (mtt90) cc_final: 0.8068 (mtt-85) REVERT: G 327 ARG cc_start: 0.9379 (OUTLIER) cc_final: 0.8983 (mtt-85) REVERT: G 417 TRP cc_start: 0.8681 (m100) cc_final: 0.8365 (m-10) REVERT: G 453 LYS cc_start: 0.8747 (mtmt) cc_final: 0.8256 (mtmt) REVERT: G 456 GLU cc_start: 0.8720 (pm20) cc_final: 0.8516 (pm20) REVERT: G 510 ARG cc_start: 0.8761 (mtm-85) cc_final: 0.8510 (mtp85) REVERT: G 560 GLN cc_start: 0.9312 (OUTLIER) cc_final: 0.9094 (tt0) REVERT: H 54 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.8168 (p90) REVERT: H 307 LEU cc_start: 0.6540 (tp) cc_final: 0.6201 (pp) REVERT: H 533 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8693 (pp) REVERT: H 792 MET cc_start: 0.9556 (mmt) cc_final: 0.9210 (mmp) REVERT: H 1048 LEU cc_start: 0.9607 (OUTLIER) cc_final: 0.9256 (tp) REVERT: H 1112 ASP cc_start: 0.8804 (t0) cc_final: 0.8414 (t0) REVERT: H 1144 ASP cc_start: 0.8147 (t0) cc_final: 0.7139 (t0) REVERT: H 1146 GLU cc_start: 0.8258 (pm20) cc_final: 0.6943 (pm20) REVERT: H 1199 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.8539 (mmp) REVERT: H 1219 GLU cc_start: 0.9040 (tp30) cc_final: 0.8690 (tt0) REVERT: H 1269 GLU cc_start: 0.7793 (pm20) cc_final: 0.7554 (pm20) REVERT: H 1270 GLU cc_start: 0.8410 (mp0) cc_final: 0.8048 (mp0) REVERT: I 12 LYS cc_start: 0.4179 (tptt) cc_final: 0.2927 (tptm) REVERT: I 29 GLU cc_start: 0.3172 (OUTLIER) cc_final: 0.2349 (mm-30) REVERT: I 41 ASP cc_start: 0.2980 (OUTLIER) cc_final: 0.2761 (t0) REVERT: I 208 ASN cc_start: 0.8372 (m-40) cc_final: 0.8092 (m110) REVERT: I 245 ARG cc_start: 0.9246 (mtt90) cc_final: 0.8988 (mtt90) REVERT: I 257 ASN cc_start: 0.8763 (t0) cc_final: 0.8415 (m110) REVERT: I 502 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.7617 (mmt90) REVERT: I 681 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9088 (mp) REVERT: I 811 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9214 (mt) REVERT: I 862 GLU cc_start: 0.8663 (OUTLIER) cc_final: 0.7768 (tp30) REVERT: I 1074 THR cc_start: 0.9462 (OUTLIER) cc_final: 0.9236 (p) REVERT: I 1137 VAL cc_start: 0.9310 (t) cc_final: 0.9105 (m) REVERT: I 1150 MET cc_start: 0.9468 (tmm) cc_final: 0.9127 (tmm) REVERT: I 1247 ARG cc_start: 0.9132 (tpp-160) cc_final: 0.8743 (mmp80) REVERT: J 44 GLU cc_start: 0.8547 (pt0) cc_final: 0.8229 (pt0) REVERT: J 60 ARG cc_start: 0.8688 (mtp180) cc_final: 0.8207 (ptt-90) REVERT: J 141 GLU cc_start: 0.7521 (tm-30) cc_final: 0.7202 (tm-30) REVERT: J 143 PHE cc_start: 0.8906 (m-80) cc_final: 0.8529 (m-80) REVERT: J 224 LEU cc_start: 0.9341 (mt) cc_final: 0.9126 (mt) REVERT: J 324 ASP cc_start: 0.8688 (t0) cc_final: 0.7434 (t0) REVERT: J 358 ASP cc_start: 0.8850 (OUTLIER) cc_final: 0.8522 (m-30) REVERT: J 413 LYS cc_start: 0.9566 (mtmm) cc_final: 0.9349 (mtpt) REVERT: J 776 ASP cc_start: 0.8768 (t0) cc_final: 0.8440 (t0) REVERT: J 789 MET cc_start: 0.9663 (tpp) cc_final: 0.9240 (tpp) REVERT: J 1125 ASP cc_start: 0.8833 (p0) cc_final: 0.8193 (t0) REVERT: J 1158 GLU cc_start: 0.9265 (tp30) cc_final: 0.8946 (tt0) REVERT: J 1221 ASP cc_start: 0.8668 (OUTLIER) cc_final: 0.8298 (t70) REVERT: J 1269 GLU cc_start: 0.7937 (mp0) cc_final: 0.7568 (mp0) REVERT: K 1 MET cc_start: 0.7699 (OUTLIER) cc_final: 0.5840 (mtt) REVERT: K 12 LYS cc_start: 0.9247 (mmtp) cc_final: 0.8746 (tttt) REVERT: K 13 VAL cc_start: 0.9372 (t) cc_final: 0.9071 (p) REVERT: K 46 TYR cc_start: 0.4962 (t80) cc_final: 0.3986 (t80) REVERT: K 223 MET cc_start: 0.9677 (tmm) cc_final: 0.9375 (tmm) REVERT: K 361 ARG cc_start: 0.8687 (mtp85) cc_final: 0.8237 (mtp85) REVERT: K 390 ASP cc_start: 0.8150 (p0) cc_final: 0.7946 (p0) REVERT: K 444 ASP cc_start: 0.9014 (m-30) cc_final: 0.8658 (m-30) REVERT: K 475 MET cc_start: 0.9464 (mtp) cc_final: 0.9261 (mtm) REVERT: K 538 ASP cc_start: 0.8944 (m-30) cc_final: 0.8589 (m-30) REVERT: K 671 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8993 (tm) REVERT: K 856 MET cc_start: 0.9103 (mtt) cc_final: 0.8754 (mmm) REVERT: K 928 LYS cc_start: 0.9282 (ttmm) cc_final: 0.9059 (ttmm) REVERT: K 1006 MET cc_start: 0.9449 (mmm) cc_final: 0.9063 (mmm) REVERT: K 1037 VAL cc_start: 0.9216 (OUTLIER) cc_final: 0.8920 (p) REVERT: K 1251 ARG cc_start: 0.9108 (tpp80) cc_final: 0.8779 (ttm170) REVERT: L 141 GLU cc_start: 0.8515 (tp30) cc_final: 0.8057 (mm-30) REVERT: L 224 LEU cc_start: 0.9577 (mt) cc_final: 0.9294 (mm) REVERT: L 294 GLU cc_start: 0.8811 (mm-30) cc_final: 0.8569 (mm-30) REVERT: L 329 LYS cc_start: 0.4344 (tttt) cc_final: 0.3563 (ttmm) REVERT: L 411 GLU cc_start: 0.8726 (OUTLIER) cc_final: 0.8449 (pm20) REVERT: L 475 MET cc_start: 0.8726 (mmm) cc_final: 0.8354 (mtt) REVERT: L 563 ASP cc_start: 0.8520 (p0) cc_final: 0.8209 (t0) REVERT: L 728 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8422 (mp0) REVERT: L 862 GLU cc_start: 0.8734 (OUTLIER) cc_final: 0.6919 (tp30) REVERT: L 872 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8434 (tp) REVERT: L 1034 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8341 (pp) REVERT: L 1086 MET cc_start: 0.8831 (mtp) cc_final: 0.8516 (mmm) REVERT: L 1106 MET cc_start: 0.9395 (OUTLIER) cc_final: 0.8798 (mtm) REVERT: L 1269 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8287 (mp0) REVERT: L 1283 ASP cc_start: 0.8657 (m-30) cc_final: 0.8319 (m-30) REVERT: M 9 LEU cc_start: 0.9567 (OUTLIER) cc_final: 0.9193 (mp) REVERT: M 60 ARG cc_start: 0.7764 (mtt180) cc_final: 0.7536 (ptt-90) REVERT: M 85 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8377 (mmmt) REVERT: M 110 ARG cc_start: 0.3768 (mtm180) cc_final: 0.2780 (mmm-85) REVERT: M 232 ARG cc_start: 0.9058 (ttm170) cc_final: 0.8647 (mtp180) REVERT: M 241 LYS cc_start: 0.9097 (tppt) cc_final: 0.8736 (mptt) REVERT: M 336 GLN cc_start: 0.8787 (mm-40) cc_final: 0.8392 (mp10) REVERT: M 361 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7983 (mmm160) REVERT: M 433 ARG cc_start: 0.9132 (OUTLIER) cc_final: 0.8098 (ptm160) REVERT: M 728 GLU cc_start: 0.8615 (mp0) cc_final: 0.8266 (mp0) REVERT: M 903 GLN cc_start: 0.9225 (OUTLIER) cc_final: 0.8960 (pt0) REVERT: M 1006 MET cc_start: 0.9458 (OUTLIER) cc_final: 0.9212 (mmt) REVERT: M 1115 ARG cc_start: 0.9270 (OUTLIER) cc_final: 0.8891 (mmt180) REVERT: M 1173 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8592 (mt-10) REVERT: M 1267 ASN cc_start: 0.8644 (t0) cc_final: 0.7662 (t0) REVERT: M 1270 GLU cc_start: 0.8052 (mp0) cc_final: 0.7653 (mp0) REVERT: M 1283 ASP cc_start: 0.8857 (m-30) cc_final: 0.8546 (m-30) REVERT: N 15 ASP cc_start: 0.8835 (OUTLIER) cc_final: 0.8414 (t0) REVERT: N 23 ASN cc_start: 0.9100 (m-40) cc_final: 0.8601 (m110) REVERT: N 56 ASP cc_start: 0.8668 (t0) cc_final: 0.8427 (t70) REVERT: O 14 ARG cc_start: 0.8484 (mtm-85) cc_final: 0.8224 (ttp-170) REVERT: O 15 ASP cc_start: 0.8899 (m-30) cc_final: 0.8246 (t0) REVERT: O 63 ASP cc_start: 0.9387 (t70) cc_final: 0.9105 (t0) REVERT: P 15 ASP cc_start: 0.8265 (p0) cc_final: 0.7722 (t0) REVERT: P 50 MET cc_start: 0.6909 (OUTLIER) cc_final: 0.6466 (pmm) REVERT: P 57 LYS cc_start: 0.9316 (mmtp) cc_final: 0.9043 (mmmt) REVERT: Q 15 ASP cc_start: 0.8364 (t0) cc_final: 0.8042 (t0) REVERT: Q 19 ARG cc_start: 0.8663 (mtm-85) cc_final: 0.8136 (mtm-85) REVERT: Q 56 ASP cc_start: 0.8973 (t0) cc_final: 0.8678 (t0) REVERT: Q 74 ARG cc_start: 0.7988 (mtp-110) cc_final: 0.7430 (ptp-110) REVERT: R 24 VAL cc_start: 0.8666 (t) cc_final: 0.8015 (t) REVERT: R 27 GLU cc_start: 0.8161 (mp0) cc_final: 0.7707 (mp0) REVERT: R 46 LYS cc_start: 0.9249 (mtpp) cc_final: 0.8922 (mtpt) REVERT: S 63 ASP cc_start: 0.9183 (t70) cc_final: 0.8932 (t70) REVERT: T 169 LYS cc_start: 0.9332 (tppt) cc_final: 0.8893 (tppt) REVERT: T 171 MET cc_start: 0.8683 (mtm) cc_final: 0.7879 (mmt) REVERT: T 203 TYR cc_start: 0.9219 (m-80) cc_final: 0.8991 (m-80) REVERT: T 286 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8410 (t80) REVERT: U 82 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8637 (mp) REVERT: V 15 LYS cc_start: 0.9189 (ptpt) cc_final: 0.8448 (mmmt) REVERT: V 131 GLU cc_start: 0.8967 (pt0) cc_final: 0.8731 (pt0) REVERT: V 166 LYS cc_start: 0.9430 (mtmt) cc_final: 0.9191 (mttp) REVERT: V 245 ARG cc_start: 0.8347 (ttp80) cc_final: 0.8142 (ttp80) REVERT: V 297 ASN cc_start: 0.9175 (t160) cc_final: 0.8900 (t0) REVERT: W 54 GLU cc_start: 0.8222 (tp30) cc_final: 0.8019 (tp30) REVERT: W 58 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.7176 (mt-10) REVERT: W 136 LYS cc_start: 0.8579 (OUTLIER) cc_final: 0.6466 (pptt) REVERT: W 263 PHE cc_start: 0.9025 (p90) cc_final: 0.8736 (p90) REVERT: X 20 ASP cc_start: 0.8892 (m-30) cc_final: 0.8550 (m-30) REVERT: X 103 GLU cc_start: 0.8551 (mm-30) cc_final: 0.8252 (mt-10) REVERT: X 114 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8819 (pp) REVERT: X 292 ASP cc_start: 0.8086 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: Y 13 ASP cc_start: 0.9258 (t0) cc_final: 0.8846 (t0) REVERT: Y 77 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8421 (mt-10) REVERT: Y 244 GLU cc_start: 0.7328 (mm-30) cc_final: 0.6941 (mm-30) REVERT: Y 303 ILE cc_start: 0.9111 (OUTLIER) cc_final: 0.8860 (pt) REVERT: Z 66 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.8722 (mp) REVERT: Z 113 GLU cc_start: 0.8211 (pp20) cc_final: 0.7897 (pp20) REVERT: Z 164 VAL cc_start: 0.9200 (t) cc_final: 0.8995 (t) REVERT: Z 202 LYS cc_start: 0.9123 (mtmt) cc_final: 0.8558 (mtpp) REVERT: Z 219 GLU cc_start: 0.9087 (tm-30) cc_final: 0.8700 (tm-30) REVERT: Z 229 GLN cc_start: 0.8909 (mt0) cc_final: 0.8553 (mt0) outliers start: 397 outliers final: 306 residues processed: 2099 average time/residue: 0.8806 time to fit residues: 3176.3211 Evaluate side-chains 2133 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1784 time to evaluate : 7.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 443 VAL Chi-restraints excluded: chain 1 residue 446 LEU Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 683 LEU Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 856 MET Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1212 LYS Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 26 LYS Chi-restraints excluded: chain 3 residue 93 THR Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain 3 residue 276 ASP Chi-restraints excluded: chain A residue 2200 ILE Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain C residue 2207 VAL Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 303 THR Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 501 LEU Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 327 ARG Chi-restraints excluded: chain G residue 361 ILE Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 853 VAL Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 968 ARG Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1199 MET Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 41 ASP Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 811 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 1041 THR Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1063 ILE Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1307 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 117 THR Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 565 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 670 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 720 VAL Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 795 ASN Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 29 GLU Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 324 ASP Chi-restraints excluded: chain K residue 364 GLU Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 441 ASP Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 454 LEU Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1355 VAL Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 411 GLU Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 856 MET Chi-restraints excluded: chain L residue 861 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1050 SER Chi-restraints excluded: chain L residue 1064 VAL Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 205 GLN Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 316 ILE Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 903 GLN Chi-restraints excluded: chain M residue 916 VAL Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain N residue 57 LYS Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 52 SER Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 50 MET Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 208 SER Chi-restraints excluded: chain T residue 243 LEU Chi-restraints excluded: chain T residue 258 ASP Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 286 PHE Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 214 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 58 GLU Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 154 LEU Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 292 ASP Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 1138 optimal weight: 1.9990 chunk 1198 optimal weight: 20.0000 chunk 1093 optimal weight: 20.0000 chunk 1165 optimal weight: 0.9990 chunk 701 optimal weight: 0.5980 chunk 507 optimal weight: 0.7980 chunk 915 optimal weight: 6.9990 chunk 357 optimal weight: 10.0000 chunk 1053 optimal weight: 10.0000 chunk 1102 optimal weight: 4.9990 chunk 1161 optimal weight: 6.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 109 GLN G 441 GLN ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1350 HIS I 47 ASN I 94 HIS ** I 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1223 GLN K 497 HIS ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 ASN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 281 GLN ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 285 GLN Y 67 ASN Z 150 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8939 moved from start: 0.2237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 106617 Z= 0.163 Angle : 0.542 12.630 145014 Z= 0.275 Chirality : 0.040 0.227 16708 Planarity : 0.004 0.065 18664 Dihedral : 4.547 80.774 14447 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.44 % Favored : 96.53 % Rotamer: Outliers : 3.25 % Allowed : 16.55 % Favored : 80.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.07), residues: 12982 helix: 1.47 (0.07), residues: 5264 sheet: 0.36 (0.12), residues: 1725 loop : -0.28 (0.08), residues: 5993 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 306 HIS 0.014 0.001 HIS H1350 PHE 0.016 0.001 PHE H 191 TYR 0.028 0.001 TYR Z 62 ARG 0.013 0.000 ARG K 236 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2245 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1873 time to evaluate : 8.075 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: 1 44 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7669 (tm-30) REVERT: 1 85 LYS cc_start: 0.9201 (tppt) cc_final: 0.7855 (tptt) REVERT: 1 165 LYS cc_start: 0.8986 (mmmt) cc_final: 0.8719 (tptt) REVERT: 1 456 GLU cc_start: 0.9067 (mt-10) cc_final: 0.8815 (mt-10) REVERT: 1 580 GLU cc_start: 0.8828 (tp30) cc_final: 0.8530 (tp30) REVERT: 1 683 LEU cc_start: 0.9498 (OUTLIER) cc_final: 0.9245 (tp) REVERT: 1 859 GLU cc_start: 0.8958 (tt0) cc_final: 0.8539 (tt0) REVERT: 1 1040 ASP cc_start: 0.9231 (m-30) cc_final: 0.8997 (m-30) REVERT: 1 1081 ILE cc_start: 0.9200 (tt) cc_final: 0.8949 (mt) REVERT: 1 1101 ARG cc_start: 0.5905 (ttt180) cc_final: 0.4330 (mtp85) REVERT: 1 1257 LYS cc_start: 0.8910 (mptt) cc_final: 0.8443 (mtmm) REVERT: 1 1296 ASP cc_start: 0.8085 (t0) cc_final: 0.7564 (t0) REVERT: 1 1298 ASP cc_start: 0.8243 (p0) cc_final: 0.8038 (p0) REVERT: 2 56 ASP cc_start: 0.8730 (t0) cc_final: 0.8304 (t0) REVERT: 2 57 LYS cc_start: 0.9290 (mtpp) cc_final: 0.8881 (mtpp) REVERT: 3 10 ARG cc_start: 0.7685 (ttp80) cc_final: 0.7144 (ttp80) REVERT: 3 25 GLN cc_start: 0.9061 (mm-40) cc_final: 0.8817 (mm110) REVERT: 3 79 GLU cc_start: 0.8761 (tp30) cc_final: 0.8392 (tp30) REVERT: 3 176 ARG cc_start: 0.8567 (mmp80) cc_final: 0.8318 (mmp80) REVERT: 3 269 GLU cc_start: 0.8542 (tm-30) cc_final: 0.8322 (tm-30) REVERT: A 2236 ARG cc_start: 0.9144 (mtp-110) cc_final: 0.8656 (ttm-80) REVERT: A 2241 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7889 (tt) REVERT: E 49 GLU cc_start: 0.9062 (pm20) cc_final: 0.8790 (pm20) REVERT: E 64 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8696 (mm-30) REVERT: F 371 PHE cc_start: 0.8522 (m-80) cc_final: 0.8273 (m-80) REVERT: G 62 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7552 (p0) REVERT: G 123 ARG cc_start: 0.8398 (mtt90) cc_final: 0.8075 (mtt-85) REVERT: G 327 ARG cc_start: 0.9365 (OUTLIER) cc_final: 0.8987 (mtt-85) REVERT: G 417 TRP cc_start: 0.8637 (m100) cc_final: 0.8313 (m-10) REVERT: G 453 LYS cc_start: 0.8734 (mtmt) cc_final: 0.8360 (mtmt) REVERT: G 510 ARG cc_start: 0.8755 (mtm-85) cc_final: 0.8508 (mtp85) REVERT: G 560 GLN cc_start: 0.9236 (OUTLIER) cc_final: 0.8900 (tt0) REVERT: H 54 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8115 (p90) REVERT: H 307 LEU cc_start: 0.6554 (tp) cc_final: 0.6188 (pp) REVERT: H 533 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8655 (pp) REVERT: H 792 MET cc_start: 0.9569 (mmt) cc_final: 0.9219 (mmp) REVERT: H 1048 LEU cc_start: 0.9590 (OUTLIER) cc_final: 0.9251 (tp) REVERT: H 1112 ASP cc_start: 0.8806 (t0) cc_final: 0.8401 (t0) REVERT: H 1144 ASP cc_start: 0.8281 (t0) cc_final: 0.7783 (t0) REVERT: H 1146 GLU cc_start: 0.8263 (pm20) cc_final: 0.6937 (pm20) REVERT: H 1199 MET cc_start: 0.8740 (OUTLIER) cc_final: 0.8539 (mmp) REVERT: H 1219 GLU cc_start: 0.9031 (tp30) cc_final: 0.8680 (tt0) REVERT: H 1269 GLU cc_start: 0.7774 (pm20) cc_final: 0.7528 (pm20) REVERT: H 1270 GLU cc_start: 0.8401 (mp0) cc_final: 0.8014 (mp0) REVERT: I 12 LYS cc_start: 0.4155 (tptt) cc_final: 0.2907 (tptm) REVERT: I 29 GLU cc_start: 0.3116 (OUTLIER) cc_final: 0.2323 (mm-30) REVERT: I 208 ASN cc_start: 0.8334 (m-40) cc_final: 0.8065 (m110) REVERT: I 245 ARG cc_start: 0.9254 (mtt90) cc_final: 0.9021 (mtt90) REVERT: I 257 ASN cc_start: 0.8763 (t0) cc_final: 0.8456 (m110) REVERT: I 502 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.7597 (mmt90) REVERT: I 681 LEU cc_start: 0.9576 (OUTLIER) cc_final: 0.9091 (mp) REVERT: I 862 GLU cc_start: 0.8640 (OUTLIER) cc_final: 0.7718 (tp30) REVERT: I 1074 THR cc_start: 0.9456 (OUTLIER) cc_final: 0.9236 (p) REVERT: I 1126 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8182 (tt0) REVERT: I 1150 MET cc_start: 0.9466 (tmm) cc_final: 0.9128 (tmm) REVERT: I 1247 ARG cc_start: 0.9080 (tpp-160) cc_final: 0.8684 (mmp80) REVERT: J 44 GLU cc_start: 0.8531 (pt0) cc_final: 0.8205 (pt0) REVERT: J 60 ARG cc_start: 0.8686 (mtp180) cc_final: 0.8197 (ptt-90) REVERT: J 110 ARG cc_start: 0.4398 (ttt180) cc_final: 0.3282 (ttp80) REVERT: J 141 GLU cc_start: 0.7535 (tm-30) cc_final: 0.7130 (tm-30) REVERT: J 143 PHE cc_start: 0.8884 (m-80) cc_final: 0.8504 (m-80) REVERT: J 224 LEU cc_start: 0.9314 (mt) cc_final: 0.9096 (mt) REVERT: J 324 ASP cc_start: 0.8682 (t0) cc_final: 0.7462 (t0) REVERT: J 358 ASP cc_start: 0.8836 (OUTLIER) cc_final: 0.8505 (m-30) REVERT: J 413 LYS cc_start: 0.9561 (mtmm) cc_final: 0.9341 (mtpt) REVERT: J 776 ASP cc_start: 0.8746 (t0) cc_final: 0.8416 (t0) REVERT: J 789 MET cc_start: 0.9662 (tpp) cc_final: 0.9240 (tpp) REVERT: J 1125 ASP cc_start: 0.8819 (p0) cc_final: 0.8219 (t0) REVERT: J 1158 GLU cc_start: 0.9253 (tp30) cc_final: 0.8946 (tt0) REVERT: J 1269 GLU cc_start: 0.7915 (mp0) cc_final: 0.7549 (mp0) REVERT: K 1 MET cc_start: 0.7610 (OUTLIER) cc_final: 0.6954 (ttm) REVERT: K 12 LYS cc_start: 0.9261 (mmtp) cc_final: 0.8717 (tttt) REVERT: K 13 VAL cc_start: 0.9336 (t) cc_final: 0.9027 (p) REVERT: K 46 TYR cc_start: 0.4945 (t80) cc_final: 0.3955 (t80) REVERT: K 223 MET cc_start: 0.9671 (tmm) cc_final: 0.9373 (tmm) REVERT: K 236 ARG cc_start: 0.8706 (ttm110) cc_final: 0.8477 (ttm110) REVERT: K 310 GLU cc_start: 0.9144 (OUTLIER) cc_final: 0.8779 (mp0) REVERT: K 361 ARG cc_start: 0.8687 (mtp85) cc_final: 0.8246 (mtp85) REVERT: K 387 ARG cc_start: 0.9172 (mmm160) cc_final: 0.8913 (mmm160) REVERT: K 390 ASP cc_start: 0.8114 (p0) cc_final: 0.7898 (p0) REVERT: K 444 ASP cc_start: 0.8928 (m-30) cc_final: 0.8549 (m-30) REVERT: K 475 MET cc_start: 0.9470 (mtp) cc_final: 0.9233 (mtm) REVERT: K 538 ASP cc_start: 0.8934 (m-30) cc_final: 0.8523 (m-30) REVERT: K 671 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8937 (tm) REVERT: K 856 MET cc_start: 0.9086 (mtt) cc_final: 0.8735 (mmm) REVERT: K 928 LYS cc_start: 0.9280 (ttmm) cc_final: 0.9046 (ttmm) REVERT: K 1006 MET cc_start: 0.9428 (mmm) cc_final: 0.9061 (mmm) REVERT: K 1037 VAL cc_start: 0.9149 (OUTLIER) cc_final: 0.8855 (p) REVERT: K 1251 ARG cc_start: 0.9107 (tpp80) cc_final: 0.8779 (ttm170) REVERT: L 141 GLU cc_start: 0.8552 (tp30) cc_final: 0.8032 (mm-30) REVERT: L 224 LEU cc_start: 0.9571 (mt) cc_final: 0.9295 (mm) REVERT: L 294 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8569 (mm-30) REVERT: L 329 LYS cc_start: 0.4330 (tttt) cc_final: 0.3551 (ttmm) REVERT: L 411 GLU cc_start: 0.8718 (OUTLIER) cc_final: 0.8441 (pm20) REVERT: L 439 LYS cc_start: 0.9239 (ttpp) cc_final: 0.8864 (ttpp) REVERT: L 466 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8100 (mp0) REVERT: L 563 ASP cc_start: 0.8412 (p0) cc_final: 0.8131 (t0) REVERT: L 728 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8433 (mp0) REVERT: L 862 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.6970 (tp30) REVERT: L 872 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8515 (tp) REVERT: L 1086 MET cc_start: 0.8749 (mtp) cc_final: 0.8416 (mmt) REVERT: L 1106 MET cc_start: 0.9360 (OUTLIER) cc_final: 0.8764 (mtm) REVERT: L 1269 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8293 (mp0) REVERT: L 1283 ASP cc_start: 0.8657 (m-30) cc_final: 0.8322 (m-30) REVERT: M 9 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9181 (mp) REVERT: M 60 ARG cc_start: 0.7749 (mtt180) cc_final: 0.7531 (ptt-90) REVERT: M 85 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8371 (mmmt) REVERT: M 110 ARG cc_start: 0.4025 (mtm180) cc_final: 0.2956 (mmm-85) REVERT: M 232 ARG cc_start: 0.9052 (ttm170) cc_final: 0.8657 (mtp180) REVERT: M 241 LYS cc_start: 0.9096 (tppt) cc_final: 0.8734 (mptt) REVERT: M 336 GLN cc_start: 0.8761 (mm-40) cc_final: 0.8356 (mp10) REVERT: M 361 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7965 (mmm160) REVERT: M 433 ARG cc_start: 0.9105 (OUTLIER) cc_final: 0.8084 (ptm160) REVERT: M 728 GLU cc_start: 0.8590 (mp0) cc_final: 0.8241 (mp0) REVERT: M 903 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8941 (pt0) REVERT: M 1006 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.9210 (mmt) REVERT: M 1115 ARG cc_start: 0.9246 (OUTLIER) cc_final: 0.8860 (mmt180) REVERT: M 1173 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8603 (mt-10) REVERT: M 1247 ARG cc_start: 0.8631 (tpp-160) cc_final: 0.8304 (mmp80) REVERT: M 1267 ASN cc_start: 0.8641 (t0) cc_final: 0.7652 (t0) REVERT: M 1270 GLU cc_start: 0.8060 (mp0) cc_final: 0.7638 (mp0) REVERT: M 1283 ASP cc_start: 0.8856 (m-30) cc_final: 0.8541 (m-30) REVERT: N 15 ASP cc_start: 0.8819 (OUTLIER) cc_final: 0.8461 (t0) REVERT: N 23 ASN cc_start: 0.9130 (m-40) cc_final: 0.8636 (m110) REVERT: N 56 ASP cc_start: 0.8658 (t0) cc_final: 0.8409 (t70) REVERT: O 14 ARG cc_start: 0.8486 (mtm-85) cc_final: 0.8224 (ttp-170) REVERT: O 15 ASP cc_start: 0.8943 (m-30) cc_final: 0.8285 (t0) REVERT: O 63 ASP cc_start: 0.9368 (t70) cc_final: 0.9107 (t0) REVERT: P 15 ASP cc_start: 0.8446 (p0) cc_final: 0.7658 (t0) REVERT: Q 15 ASP cc_start: 0.8377 (t0) cc_final: 0.8054 (t0) REVERT: Q 19 ARG cc_start: 0.8696 (mtm-85) cc_final: 0.8183 (mtm-85) REVERT: Q 50 MET cc_start: 0.8979 (mtm) cc_final: 0.8740 (mtp) REVERT: Q 56 ASP cc_start: 0.8956 (t0) cc_final: 0.8663 (t0) REVERT: Q 74 ARG cc_start: 0.8035 (mtp-110) cc_final: 0.7386 (ptp-110) REVERT: R 24 VAL cc_start: 0.8581 (t) cc_final: 0.7532 (t) REVERT: R 27 GLU cc_start: 0.8160 (mp0) cc_final: 0.7601 (mp0) REVERT: S 61 LYS cc_start: 0.9285 (mmtp) cc_final: 0.8966 (mmtp) REVERT: S 63 ASP cc_start: 0.9188 (t70) cc_final: 0.8911 (t70) REVERT: T 169 LYS cc_start: 0.9324 (tppt) cc_final: 0.8887 (tppt) REVERT: T 171 MET cc_start: 0.8647 (mtm) cc_final: 0.7863 (mmt) REVERT: T 203 TYR cc_start: 0.9223 (m-80) cc_final: 0.9016 (m-80) REVERT: T 286 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8403 (t80) REVERT: U 82 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8641 (mp) REVERT: V 15 LYS cc_start: 0.9180 (ptpt) cc_final: 0.8446 (mmmt) REVERT: V 131 GLU cc_start: 0.9006 (pt0) cc_final: 0.8799 (pt0) REVERT: V 245 ARG cc_start: 0.8338 (ttp80) cc_final: 0.8138 (ttp80) REVERT: V 297 ASN cc_start: 0.9178 (t160) cc_final: 0.8902 (t0) REVERT: W 136 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.6469 (pptt) REVERT: W 263 PHE cc_start: 0.9022 (p90) cc_final: 0.8737 (p90) REVERT: X 20 ASP cc_start: 0.8902 (m-30) cc_final: 0.8565 (m-30) REVERT: X 103 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8253 (mt-10) REVERT: X 114 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8818 (pp) REVERT: X 274 MET cc_start: 0.9255 (mmm) cc_final: 0.8863 (mmm) REVERT: X 292 ASP cc_start: 0.8021 (OUTLIER) cc_final: 0.7598 (m-30) REVERT: Y 13 ASP cc_start: 0.9258 (t0) cc_final: 0.8844 (t0) REVERT: Y 77 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8398 (mt-10) REVERT: Y 244 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6910 (mm-30) REVERT: Y 303 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8848 (pt) REVERT: Z 66 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.8719 (mp) REVERT: Z 113 GLU cc_start: 0.8179 (pp20) cc_final: 0.7871 (pp20) REVERT: Z 164 VAL cc_start: 0.9204 (t) cc_final: 0.9003 (t) REVERT: Z 219 GLU cc_start: 0.9086 (tm-30) cc_final: 0.8699 (tm-30) REVERT: Z 229 GLN cc_start: 0.8894 (mt0) cc_final: 0.8532 (mt0) outliers start: 372 outliers final: 291 residues processed: 2123 average time/residue: 0.8619 time to fit residues: 3114.2441 Evaluate side-chains 2154 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1825 time to evaluate : 8.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 321 ILE Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 443 VAL Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 683 LEU Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 856 MET Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1246 THR Chi-restraints excluded: chain 1 residue 1292 CYS Chi-restraints excluded: chain 2 residue 36 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 4 GLN Chi-restraints excluded: chain 3 residue 20 LEU Chi-restraints excluded: chain 3 residue 26 LYS Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain 3 residue 276 ASP Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain C residue 2238 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 271 ASP Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 452 VAL Chi-restraints excluded: chain F residue 501 LEU Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 327 ARG Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 581 THR Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 853 VAL Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1048 LEU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1199 MET Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 343 SER Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 685 THR Chi-restraints excluded: chain I residue 687 ILE Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1223 GLN Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1307 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 117 THR Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 322 LEU Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 670 LEU Chi-restraints excluded: chain J residue 720 VAL Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 795 ASN Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 454 LEU Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 671 LEU Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 127 ILE Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 411 GLU Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 681 LEU Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 872 LEU Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 205 GLN Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 643 GLN Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 795 ASN Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 903 GLN Chi-restraints excluded: chain M residue 916 VAL Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1252 LEU Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain M residue 1337 LEU Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 44 LEU Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain T residue 165 LEU Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 185 VAL Chi-restraints excluded: chain T residue 243 LEU Chi-restraints excluded: chain T residue 258 ASP Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 286 PHE Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 214 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 292 ASP Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 293 VAL Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 765 optimal weight: 6.9990 chunk 1232 optimal weight: 6.9990 chunk 752 optimal weight: 3.9990 chunk 584 optimal weight: 0.0030 chunk 856 optimal weight: 2.9990 chunk 1293 optimal weight: 5.9990 chunk 1190 optimal weight: 0.8980 chunk 1029 optimal weight: 5.9990 chunk 106 optimal weight: 0.9980 chunk 795 optimal weight: 10.0000 chunk 631 optimal weight: 8.9990 overall best weight: 1.7794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 441 GLN ** H 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1350 HIS I 47 ASN ** I 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 HIS ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 GLN ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 903 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 915 HIS ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 23 ASN U 7 ASN ** U 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 258 HIS V 285 GLN X 39 HIS X 257 GLN Y 67 ASN Y 148 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8934 moved from start: 0.2316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 106617 Z= 0.161 Angle : 0.544 11.748 145014 Z= 0.275 Chirality : 0.040 0.213 16708 Planarity : 0.004 0.062 18664 Dihedral : 4.476 79.428 14447 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.40 % Favored : 96.57 % Rotamer: Outliers : 3.02 % Allowed : 16.89 % Favored : 80.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.08), residues: 12982 helix: 1.51 (0.07), residues: 5260 sheet: 0.37 (0.12), residues: 1721 loop : -0.27 (0.08), residues: 6001 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP J 576 HIS 0.028 0.001 HIS H1350 PHE 0.016 0.001 PHE H 191 TYR 0.028 0.001 TYR Z 62 ARG 0.014 0.000 ARG I 236 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25964 Ramachandran restraints generated. 12982 Oldfield, 0 Emsley, 12982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2208 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1862 time to evaluate : 7.902 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: 1 44 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7652 (tm-30) REVERT: 1 85 LYS cc_start: 0.9196 (tppt) cc_final: 0.7862 (tptt) REVERT: 1 165 LYS cc_start: 0.8983 (mmmt) cc_final: 0.8710 (tptt) REVERT: 1 181 GLN cc_start: 0.9182 (mm110) cc_final: 0.8975 (mt0) REVERT: 1 456 GLU cc_start: 0.9069 (mt-10) cc_final: 0.8818 (mt-10) REVERT: 1 580 GLU cc_start: 0.8827 (tp30) cc_final: 0.8531 (tp30) REVERT: 1 683 LEU cc_start: 0.9491 (OUTLIER) cc_final: 0.9234 (tp) REVERT: 1 859 GLU cc_start: 0.8951 (tt0) cc_final: 0.8526 (tt0) REVERT: 1 1040 ASP cc_start: 0.9229 (m-30) cc_final: 0.8969 (m-30) REVERT: 1 1081 ILE cc_start: 0.9205 (tt) cc_final: 0.8965 (mt) REVERT: 1 1101 ARG cc_start: 0.5799 (ttt180) cc_final: 0.4240 (mtp85) REVERT: 1 1257 LYS cc_start: 0.8908 (mptt) cc_final: 0.8440 (mtmm) REVERT: 1 1286 LEU cc_start: 0.9477 (mt) cc_final: 0.9221 (mt) REVERT: 1 1296 ASP cc_start: 0.8078 (t0) cc_final: 0.7561 (t0) REVERT: 1 1298 ASP cc_start: 0.8240 (p0) cc_final: 0.8037 (p0) REVERT: 2 19 ARG cc_start: 0.8464 (mtm-85) cc_final: 0.8045 (mtm180) REVERT: 2 56 ASP cc_start: 0.8712 (t0) cc_final: 0.8284 (t0) REVERT: 2 57 LYS cc_start: 0.9279 (mtpp) cc_final: 0.8935 (mtpp) REVERT: 3 10 ARG cc_start: 0.7660 (ttp80) cc_final: 0.7121 (ttp80) REVERT: 3 25 GLN cc_start: 0.9058 (mm-40) cc_final: 0.8813 (mm110) REVERT: 3 79 GLU cc_start: 0.8759 (tp30) cc_final: 0.8394 (tp30) REVERT: 3 176 ARG cc_start: 0.8567 (mmp80) cc_final: 0.8265 (mmp80) REVERT: 3 269 GLU cc_start: 0.8541 (tm-30) cc_final: 0.8320 (tm-30) REVERT: A 2241 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.7859 (tt) REVERT: E 49 GLU cc_start: 0.9054 (pm20) cc_final: 0.8793 (pm20) REVERT: E 64 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8719 (mm-30) REVERT: F 21 GLU cc_start: 0.8392 (mt-10) cc_final: 0.8171 (mt-10) REVERT: F 371 PHE cc_start: 0.8505 (m-80) cc_final: 0.8226 (m-80) REVERT: G 123 ARG cc_start: 0.8405 (mtt90) cc_final: 0.8089 (mtt-85) REVERT: G 327 ARG cc_start: 0.9364 (OUTLIER) cc_final: 0.9005 (mtt-85) REVERT: G 417 TRP cc_start: 0.8610 (m100) cc_final: 0.8292 (m-10) REVERT: G 510 ARG cc_start: 0.8751 (mtm-85) cc_final: 0.8505 (mtp85) REVERT: G 560 GLN cc_start: 0.9196 (OUTLIER) cc_final: 0.8908 (tt0) REVERT: H 51 GLU cc_start: 0.8972 (OUTLIER) cc_final: 0.8734 (tt0) REVERT: H 54 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8089 (p90) REVERT: H 307 LEU cc_start: 0.6630 (tp) cc_final: 0.6278 (pp) REVERT: H 385 LEU cc_start: 0.9522 (mt) cc_final: 0.9217 (mt) REVERT: H 533 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8631 (pp) REVERT: H 792 MET cc_start: 0.9574 (mmt) cc_final: 0.9222 (mmp) REVERT: H 856 MET cc_start: 0.9139 (ttp) cc_final: 0.8831 (ttm) REVERT: H 1112 ASP cc_start: 0.8809 (t0) cc_final: 0.8402 (t0) REVERT: H 1144 ASP cc_start: 0.8268 (t0) cc_final: 0.7774 (t0) REVERT: H 1146 GLU cc_start: 0.8260 (pm20) cc_final: 0.6930 (pm20) REVERT: H 1219 GLU cc_start: 0.9027 (tp30) cc_final: 0.8686 (tt0) REVERT: H 1269 GLU cc_start: 0.7765 (pm20) cc_final: 0.7527 (pm20) REVERT: H 1270 GLU cc_start: 0.8392 (mp0) cc_final: 0.7996 (mp0) REVERT: I 12 LYS cc_start: 0.4149 (tptt) cc_final: 0.2899 (tptm) REVERT: I 29 GLU cc_start: 0.3114 (OUTLIER) cc_final: 0.2331 (mm-30) REVERT: I 208 ASN cc_start: 0.8331 (m-40) cc_final: 0.8042 (m110) REVERT: I 245 ARG cc_start: 0.9255 (mtt90) cc_final: 0.9033 (mtt90) REVERT: I 257 ASN cc_start: 0.8878 (t0) cc_final: 0.8498 (m110) REVERT: I 502 ARG cc_start: 0.8881 (OUTLIER) cc_final: 0.7589 (mmt90) REVERT: I 591 GLU cc_start: 0.8490 (mp0) cc_final: 0.8084 (mp0) REVERT: I 681 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9071 (mp) REVERT: I 811 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.9193 (mt) REVERT: I 862 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.7642 (tp30) REVERT: I 1074 THR cc_start: 0.9455 (OUTLIER) cc_final: 0.9239 (p) REVERT: I 1126 GLU cc_start: 0.8653 (mt-10) cc_final: 0.8080 (tt0) REVERT: I 1150 MET cc_start: 0.9470 (tmm) cc_final: 0.9134 (tmm) REVERT: I 1247 ARG cc_start: 0.9078 (tpp-160) cc_final: 0.8695 (mmp80) REVERT: J 44 GLU cc_start: 0.8522 (pt0) cc_final: 0.8205 (pt0) REVERT: J 60 ARG cc_start: 0.8686 (mtp180) cc_final: 0.8197 (ptt-90) REVERT: J 141 GLU cc_start: 0.7531 (tm-30) cc_final: 0.7133 (tm-30) REVERT: J 143 PHE cc_start: 0.8831 (m-80) cc_final: 0.8447 (m-80) REVERT: J 224 LEU cc_start: 0.9297 (mt) cc_final: 0.9080 (mt) REVERT: J 324 ASP cc_start: 0.8680 (t0) cc_final: 0.7457 (t0) REVERT: J 358 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8500 (m-30) REVERT: J 413 LYS cc_start: 0.9556 (mtmm) cc_final: 0.9335 (mtpt) REVERT: J 776 ASP cc_start: 0.8723 (t0) cc_final: 0.8343 (t0) REVERT: J 789 MET cc_start: 0.9647 (tpp) cc_final: 0.9236 (tpp) REVERT: J 1006 MET cc_start: 0.9514 (mmm) cc_final: 0.9301 (mmm) REVERT: J 1125 ASP cc_start: 0.8812 (p0) cc_final: 0.8213 (t0) REVERT: J 1158 GLU cc_start: 0.9245 (tp30) cc_final: 0.8949 (tt0) REVERT: J 1269 GLU cc_start: 0.7898 (mp0) cc_final: 0.7530 (mp0) REVERT: K 1 MET cc_start: 0.7545 (OUTLIER) cc_final: 0.6930 (ttm) REVERT: K 12 LYS cc_start: 0.9268 (mmtp) cc_final: 0.8722 (tttp) REVERT: K 13 VAL cc_start: 0.9338 (t) cc_final: 0.9034 (p) REVERT: K 46 TYR cc_start: 0.4969 (t80) cc_final: 0.3964 (t80) REVERT: K 223 MET cc_start: 0.9666 (tmm) cc_final: 0.9366 (tmm) REVERT: K 236 ARG cc_start: 0.8684 (ttm110) cc_final: 0.8474 (ttm110) REVERT: K 310 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8769 (mp0) REVERT: K 361 ARG cc_start: 0.8689 (mtp85) cc_final: 0.8250 (mtp85) REVERT: K 387 ARG cc_start: 0.9162 (mmm160) cc_final: 0.8924 (mmm160) REVERT: K 390 ASP cc_start: 0.8114 (p0) cc_final: 0.7907 (p0) REVERT: K 444 ASP cc_start: 0.8917 (m-30) cc_final: 0.8535 (m-30) REVERT: K 475 MET cc_start: 0.9480 (mtp) cc_final: 0.9243 (mtm) REVERT: K 538 ASP cc_start: 0.8898 (m-30) cc_final: 0.8425 (m-30) REVERT: K 793 THR cc_start: 0.9510 (OUTLIER) cc_final: 0.9287 (m) REVERT: K 856 MET cc_start: 0.9062 (mtt) cc_final: 0.8713 (mmm) REVERT: K 928 LYS cc_start: 0.9289 (ttmm) cc_final: 0.9055 (ttmm) REVERT: K 1006 MET cc_start: 0.9379 (mmm) cc_final: 0.8959 (mmm) REVERT: K 1037 VAL cc_start: 0.9184 (OUTLIER) cc_final: 0.8832 (p) REVERT: K 1251 ARG cc_start: 0.9107 (tpp80) cc_final: 0.8690 (ttm170) REVERT: L 141 GLU cc_start: 0.8542 (tp30) cc_final: 0.8013 (mm-30) REVERT: L 224 LEU cc_start: 0.9572 (mt) cc_final: 0.9295 (mm) REVERT: L 241 LYS cc_start: 0.9101 (ttpp) cc_final: 0.8683 (tmtt) REVERT: L 294 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8564 (mm-30) REVERT: L 329 LYS cc_start: 0.4328 (tttt) cc_final: 0.3549 (ttmm) REVERT: L 439 LYS cc_start: 0.9233 (ttpp) cc_final: 0.8858 (ttpp) REVERT: L 563 ASP cc_start: 0.8390 (p0) cc_final: 0.8151 (t0) REVERT: L 728 GLU cc_start: 0.8675 (mm-30) cc_final: 0.8435 (mp0) REVERT: L 862 GLU cc_start: 0.8682 (OUTLIER) cc_final: 0.8476 (tm-30) REVERT: L 1086 MET cc_start: 0.8740 (mtp) cc_final: 0.8415 (mmt) REVERT: L 1106 MET cc_start: 0.9346 (OUTLIER) cc_final: 0.8756 (mtm) REVERT: L 1269 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8298 (mp0) REVERT: L 1283 ASP cc_start: 0.8655 (m-30) cc_final: 0.8322 (m-30) REVERT: M 9 LEU cc_start: 0.9553 (OUTLIER) cc_final: 0.9170 (mp) REVERT: M 60 ARG cc_start: 0.7746 (mtt180) cc_final: 0.7528 (ptt-90) REVERT: M 85 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8370 (mmmt) REVERT: M 110 ARG cc_start: 0.4009 (mtm180) cc_final: 0.2974 (mmm-85) REVERT: M 232 ARG cc_start: 0.9047 (ttm170) cc_final: 0.8647 (mtp180) REVERT: M 241 LYS cc_start: 0.9098 (tppt) cc_final: 0.8745 (mptt) REVERT: M 336 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8341 (mp10) REVERT: M 361 ARG cc_start: 0.8233 (mmm160) cc_final: 0.7959 (mmm160) REVERT: M 433 ARG cc_start: 0.9093 (OUTLIER) cc_final: 0.7994 (ptm160) REVERT: M 728 GLU cc_start: 0.8570 (mp0) cc_final: 0.8277 (mp0) REVERT: M 903 GLN cc_start: 0.9188 (OUTLIER) cc_final: 0.8932 (pt0) REVERT: M 1006 MET cc_start: 0.9441 (OUTLIER) cc_final: 0.9213 (mmt) REVERT: M 1095 CYS cc_start: 0.8984 (OUTLIER) cc_final: 0.8730 (t) REVERT: M 1115 ARG cc_start: 0.9247 (OUTLIER) cc_final: 0.8895 (mmt180) REVERT: M 1139 ARG cc_start: 0.8670 (tpt-90) cc_final: 0.7882 (tpp80) REVERT: M 1247 ARG cc_start: 0.8625 (tpp-160) cc_final: 0.8289 (mmp80) REVERT: M 1267 ASN cc_start: 0.8627 (t0) cc_final: 0.7663 (t0) REVERT: M 1270 GLU cc_start: 0.8066 (mp0) cc_final: 0.7648 (mp0) REVERT: M 1283 ASP cc_start: 0.8827 (m-30) cc_final: 0.8501 (m-30) REVERT: N 15 ASP cc_start: 0.8815 (OUTLIER) cc_final: 0.8447 (t0) REVERT: N 23 ASN cc_start: 0.9122 (m-40) cc_final: 0.8651 (m110) REVERT: O 14 ARG cc_start: 0.8529 (mtm-85) cc_final: 0.8263 (ttp-170) REVERT: O 15 ASP cc_start: 0.8941 (m-30) cc_final: 0.8293 (t0) REVERT: O 63 ASP cc_start: 0.9368 (t70) cc_final: 0.9093 (t0) REVERT: P 57 LYS cc_start: 0.9233 (mmtp) cc_final: 0.8981 (mmmt) REVERT: Q 15 ASP cc_start: 0.8374 (t0) cc_final: 0.8064 (t0) REVERT: Q 19 ARG cc_start: 0.8668 (mtm-85) cc_final: 0.8194 (mtm-85) REVERT: Q 50 MET cc_start: 0.8972 (mtm) cc_final: 0.8744 (mtp) REVERT: Q 56 ASP cc_start: 0.8945 (t0) cc_final: 0.8654 (t0) REVERT: Q 74 ARG cc_start: 0.8087 (mtp-110) cc_final: 0.7438 (ptp-110) REVERT: R 24 VAL cc_start: 0.8611 (t) cc_final: 0.7599 (t) REVERT: R 27 GLU cc_start: 0.8103 (mp0) cc_final: 0.7590 (mp0) REVERT: S 61 LYS cc_start: 0.9278 (mmtp) cc_final: 0.8958 (mmtp) REVERT: S 63 ASP cc_start: 0.9194 (t70) cc_final: 0.8917 (t70) REVERT: T 169 LYS cc_start: 0.9318 (tppt) cc_final: 0.8882 (tppt) REVERT: T 171 MET cc_start: 0.8633 (mtm) cc_final: 0.7854 (mmt) REVERT: T 286 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8411 (t80) REVERT: U 82 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8657 (mp) REVERT: U 174 THR cc_start: 0.9662 (m) cc_final: 0.9333 (p) REVERT: V 15 LYS cc_start: 0.9176 (ptpt) cc_final: 0.8449 (mmmt) REVERT: V 245 ARG cc_start: 0.8338 (ttp80) cc_final: 0.8135 (ttp80) REVERT: V 297 ASN cc_start: 0.9175 (t160) cc_final: 0.8900 (t0) REVERT: W 136 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.6733 (pptt) REVERT: W 263 PHE cc_start: 0.9058 (p90) cc_final: 0.8766 (p90) REVERT: X 20 ASP cc_start: 0.8910 (m-30) cc_final: 0.8575 (m-30) REVERT: X 103 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8323 (mt-10) REVERT: X 114 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8803 (pp) REVERT: X 292 ASP cc_start: 0.7975 (OUTLIER) cc_final: 0.7619 (m-30) REVERT: Y 13 ASP cc_start: 0.9257 (t0) cc_final: 0.8838 (t0) REVERT: Y 77 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8386 (mt-10) REVERT: Y 244 GLU cc_start: 0.7410 (mm-30) cc_final: 0.7036 (mm-30) REVERT: Y 303 ILE cc_start: 0.9085 (OUTLIER) cc_final: 0.8846 (pt) REVERT: Z 66 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8722 (mp) REVERT: Z 113 GLU cc_start: 0.8152 (pp20) cc_final: 0.7776 (pp20) REVERT: Z 219 GLU cc_start: 0.9088 (tm-30) cc_final: 0.8702 (tm-30) REVERT: Z 229 GLN cc_start: 0.8879 (mt0) cc_final: 0.8515 (mt0) outliers start: 346 outliers final: 285 residues processed: 2089 average time/residue: 0.8654 time to fit residues: 3083.0170 Evaluate side-chains 2146 residues out of total 11463 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1825 time to evaluate : 7.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 44 GLU Chi-restraints excluded: chain 1 residue 48 ILE Chi-restraints excluded: chain 1 residue 53 ILE Chi-restraints excluded: chain 1 residue 92 LEU Chi-restraints excluded: chain 1 residue 274 VAL Chi-restraints excluded: chain 1 residue 321 ILE Chi-restraints excluded: chain 1 residue 329 LYS Chi-restraints excluded: chain 1 residue 332 LEU Chi-restraints excluded: chain 1 residue 397 VAL Chi-restraints excluded: chain 1 residue 443 VAL Chi-restraints excluded: chain 1 residue 478 LEU Chi-restraints excluded: chain 1 residue 542 CYS Chi-restraints excluded: chain 1 residue 545 ASN Chi-restraints excluded: chain 1 residue 553 THR Chi-restraints excluded: chain 1 residue 683 LEU Chi-restraints excluded: chain 1 residue 740 ASN Chi-restraints excluded: chain 1 residue 856 MET Chi-restraints excluded: chain 1 residue 1073 THR Chi-restraints excluded: chain 1 residue 1125 ASP Chi-restraints excluded: chain 1 residue 1188 ILE Chi-restraints excluded: chain 1 residue 1212 LYS Chi-restraints excluded: chain 1 residue 1292 CYS Chi-restraints excluded: chain 2 residue 36 THR Chi-restraints excluded: chain 2 residue 55 ASN Chi-restraints excluded: chain 3 residue 20 LEU Chi-restraints excluded: chain 3 residue 26 LYS Chi-restraints excluded: chain 3 residue 109 LEU Chi-restraints excluded: chain 3 residue 143 THR Chi-restraints excluded: chain 3 residue 174 VAL Chi-restraints excluded: chain 3 residue 178 MET Chi-restraints excluded: chain 3 residue 276 ASP Chi-restraints excluded: chain A residue 2227 SER Chi-restraints excluded: chain A residue 2241 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 24 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 215 THR Chi-restraints excluded: chain F residue 255 LEU Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 422 VAL Chi-restraints excluded: chain F residue 522 PHE Chi-restraints excluded: chain F residue 598 LEU Chi-restraints excluded: chain F residue 602 LEU Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 122 VAL Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 327 ARG Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 520 VAL Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 559 PHE Chi-restraints excluded: chain G residue 560 GLN Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 581 THR Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 44 GLU Chi-restraints excluded: chain H residue 51 GLU Chi-restraints excluded: chain H residue 54 PHE Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 97 VAL Chi-restraints excluded: chain H residue 100 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 264 SER Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 317 SER Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 371 ASN Chi-restraints excluded: chain H residue 380 ASP Chi-restraints excluded: chain H residue 408 THR Chi-restraints excluded: chain H residue 434 ASP Chi-restraints excluded: chain H residue 448 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 733 VAL Chi-restraints excluded: chain H residue 769 ASP Chi-restraints excluded: chain H residue 924 VAL Chi-restraints excluded: chain H residue 937 VAL Chi-restraints excluded: chain H residue 1035 THR Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1081 ILE Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1102 VAL Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1243 LEU Chi-restraints excluded: chain H residue 1284 GLU Chi-restraints excluded: chain I residue 13 VAL Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 44 GLU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 183 LEU Chi-restraints excluded: chain I residue 263 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 358 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 618 HIS Chi-restraints excluded: chain I residue 677 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 754 VAL Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 804 LEU Chi-restraints excluded: chain I residue 811 LEU Chi-restraints excluded: chain I residue 862 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 917 LEU Chi-restraints excluded: chain I residue 1043 GLU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1144 ASP Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1299 THR Chi-restraints excluded: chain I residue 1307 THR Chi-restraints excluded: chain I residue 1327 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1355 VAL Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain J residue 117 THR Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 202 LEU Chi-restraints excluded: chain J residue 227 LEU Chi-restraints excluded: chain J residue 272 VAL Chi-restraints excluded: chain J residue 358 ASP Chi-restraints excluded: chain J residue 366 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 670 LEU Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 720 VAL Chi-restraints excluded: chain J residue 732 VAL Chi-restraints excluded: chain J residue 795 ASN Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 905 GLN Chi-restraints excluded: chain J residue 1020 LEU Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1084 VAL Chi-restraints excluded: chain J residue 1102 VAL Chi-restraints excluded: chain J residue 1221 ASP Chi-restraints excluded: chain J residue 1224 THR Chi-restraints excluded: chain J residue 1302 VAL Chi-restraints excluded: chain J residue 1307 THR Chi-restraints excluded: chain J residue 1355 VAL Chi-restraints excluded: chain J residue 1356 VAL Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 92 LEU Chi-restraints excluded: chain K residue 95 VAL Chi-restraints excluded: chain K residue 136 LEU Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 295 THR Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 308 SER Chi-restraints excluded: chain K residue 310 GLU Chi-restraints excluded: chain K residue 397 VAL Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 454 LEU Chi-restraints excluded: chain K residue 594 LEU Chi-restraints excluded: chain K residue 646 VAL Chi-restraints excluded: chain K residue 730 VAL Chi-restraints excluded: chain K residue 763 ASP Chi-restraints excluded: chain K residue 793 THR Chi-restraints excluded: chain K residue 860 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1144 ASP Chi-restraints excluded: chain K residue 1268 THR Chi-restraints excluded: chain K residue 1298 ASP Chi-restraints excluded: chain K residue 1299 THR Chi-restraints excluded: chain K residue 1328 THR Chi-restraints excluded: chain L residue 86 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 481 CYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 952 LEU Chi-restraints excluded: chain L residue 1050 SER Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1088 LEU Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1110 VAL Chi-restraints excluded: chain L residue 1119 MET Chi-restraints excluded: chain L residue 1164 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1355 VAL Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 85 LYS Chi-restraints excluded: chain M residue 205 GLN Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 324 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 433 ARG Chi-restraints excluded: chain M residue 478 LEU Chi-restraints excluded: chain M residue 479 LEU Chi-restraints excluded: chain M residue 518 VAL Chi-restraints excluded: chain M residue 644 LEU Chi-restraints excluded: chain M residue 646 VAL Chi-restraints excluded: chain M residue 677 LEU Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 795 ASN Chi-restraints excluded: chain M residue 811 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 894 GLU Chi-restraints excluded: chain M residue 903 GLN Chi-restraints excluded: chain M residue 916 VAL Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1019 SER Chi-restraints excluded: chain M residue 1035 THR Chi-restraints excluded: chain M residue 1041 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1065 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1115 ARG Chi-restraints excluded: chain M residue 1127 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1242 VAL Chi-restraints excluded: chain M residue 1298 ASP Chi-restraints excluded: chain N residue 15 ASP Chi-restraints excluded: chain N residue 34 GLU Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain P residue 32 ILE Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 55 ASN Chi-restraints excluded: chain Q residue 32 ILE Chi-restraints excluded: chain Q residue 48 THR Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain R residue 36 THR Chi-restraints excluded: chain S residue 31 GLU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain T residue 166 MET Chi-restraints excluded: chain T residue 243 LEU Chi-restraints excluded: chain T residue 258 ASP Chi-restraints excluded: chain T residue 273 VAL Chi-restraints excluded: chain T residue 277 ASP Chi-restraints excluded: chain T residue 286 PHE Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 73 MET Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 119 LEU Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 214 LEU Chi-restraints excluded: chain U residue 252 THR Chi-restraints excluded: chain U residue 277 GLN Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 65 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 97 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 188 VAL Chi-restraints excluded: chain V residue 258 HIS Chi-restraints excluded: chain V residue 286 VAL Chi-restraints excluded: chain W residue 27 LYS Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 137 THR Chi-restraints excluded: chain W residue 138 VAL Chi-restraints excluded: chain W residue 148 CYS Chi-restraints excluded: chain W residue 149 VAL Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain X residue 11 THR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 69 THR Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 169 VAL Chi-restraints excluded: chain X residue 257 GLN Chi-restraints excluded: chain X residue 269 SER Chi-restraints excluded: chain X residue 292 ASP Chi-restraints excluded: chain Y residue 4 MET Chi-restraints excluded: chain Y residue 101 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 175 ILE Chi-restraints excluded: chain Y residue 179 ASP Chi-restraints excluded: chain Y residue 195 ILE Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 29 VAL Chi-restraints excluded: chain Z residue 66 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 121 ASP Chi-restraints excluded: chain Z residue 148 ILE Chi-restraints excluded: chain Z residue 181 VAL Chi-restraints excluded: chain Z residue 185 ASP Chi-restraints excluded: chain Z residue 224 CYS Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 255 LYS Chi-restraints excluded: chain Z residue 280 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1298 random chunks: chunk 817 optimal weight: 2.9990 chunk 1096 optimal weight: 10.0000 chunk 315 optimal weight: 8.9990 chunk 949 optimal weight: 10.0000 chunk 152 optimal weight: 9.9990 chunk 286 optimal weight: 2.9990 chunk 1031 optimal weight: 8.9990 chunk 431 optimal weight: 4.9990 chunk 1059 optimal weight: 10.0000 chunk 130 optimal weight: 8.9990 chunk 189 optimal weight: 50.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 451 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 165 GLN ** F 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 109 GLN G 409 HIS G 441 GLN ** H 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1350 HIS I 47 ASN ** I 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 874 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 281 GLN ** P 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN ** U 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 80 GLN V 258 HIS V 285 GLN Y 67 ASN Y 148 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.094740 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2747 r_free = 0.2747 target = 0.071047 restraints weight = 188061.814| |-----------------------------------------------------------------------------| r_work (start): 0.2755 rms_B_bonded: 2.34 r_work: 0.2643 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.2532 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.2532 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8988 moved from start: 0.2247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 106617 Z= 0.343 Angle : 0.610 11.802 145014 Z= 0.311 Chirality : 0.043 0.267 16708 Planarity : 0.005 0.067 18664 Dihedral : 4.674 79.288 14443 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.84 % Favored : 96.12 % Rotamer: Outliers : 3.20 % Allowed : 16.80 % Favored : 79.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.07), residues: 12982 helix: 1.36 (0.07), residues: 5294 sheet: 0.38 (0.12), residues: 1748 loop : -0.32 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP G 336 HIS 0.062 0.001 HIS V 258 PHE 0.025 0.002 PHE M 191 TYR 0.030 0.002 TYR Z 62 ARG 0.013 0.001 ARG N 19 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42839.65 seconds wall clock time: 739 minutes 34.19 seconds (44374.19 seconds total)