Starting phenix.real_space_refine on Sat Apr 13 08:32:51 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.27 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tes_41200/04_2024/8tes_41200.pdb" } resolution = 3.27 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= 0.005 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 518 5.16 5 C 55994 2.51 5 N 15441 2.21 5 O 16052 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G GLU 63": "OE1" <-> "OE2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 539": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 597": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 606": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 885": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1049": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 624": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 1032": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 155": "OE1" <-> "OE2" Residue "J ASP 390": "OD1" <-> "OD2" Residue "J TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 624": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 1173": "OE1" <-> "OE2" Residue "J GLU 1208": "OE1" <-> "OE2" Residue "K PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 358": "OD1" <-> "OD2" Residue "K TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 700": "OE1" <-> "OE2" Residue "K TYR 706": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1049": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1098": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 1144": "OD1" <-> "OD2" Residue "L TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 358": "OD1" <-> "OD2" Residue "L TYR 606": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 521": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 538": "OD1" <-> "OD2" Residue "M GLU 764": "OE1" <-> "OE2" Residue "M TYR 1049": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 289": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 161": "OE1" <-> "OE2" Residue "W TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 88005 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 332 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 332 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'TRANS': 39} Chain: "C" 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: "E" Number of atoms: 696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 696 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 2, 'TRANS': 81} Chain: "F" Number of atoms: 710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 710 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 3, 'TRANS': 81} Chain breaks: 1 Chain: "G" Number of atoms: 3862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 471, 3862 Classifications: {'peptide': 471} Link IDs: {'PTRANS': 21, 'TRANS': 449} Chain breaks: 1 Chain: "H" Number of atoms: 10406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1311, 10406 Classifications: {'peptide': 1311} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 75, 'TRANS': 1234} 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: 10282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1298, 10282 Classifications: {'peptide': 1298} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 76, 'TRANS': 1221} Chain breaks: 2 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: 1919 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1919 Classifications: {'peptide': 240} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 230} Chain breaks: 1 Chain: "U" Number of atoms: 2317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2317 Classifications: {'peptide': 292} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 276} Chain breaks: 1 Chain: "V" Number of atoms: 2292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2292 Classifications: {'peptide': 288} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 274} Chain breaks: 2 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: 33.33, per 1000 atoms: 0.38 Number of scatterers: 88005 At special positions: 0 Unit cell: (191.76, 299.2, 224.4, 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 518 16.00 O 16052 8.00 N 15441 7.00 C 55994 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=2.03 Simple disulfide: pdb=" SG CYS L1292 " - pdb=" SG CYS L1303 " distance=2.04 Simple disulfide: pdb=" SG CYS M1292 " - pdb=" SG CYS M1303 " distance=2.05 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: 26.12 Conformation dependent library (CDL) restraints added in 12.6 seconds 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21178 Finding SS restraints... Secondary structure from input PDB file: 499 helices and 101 sheets defined 46.8% alpha, 15.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.96 Creating SS restraints... Processing helix chain 'A' and resid 2203 through 2240 removed outlier: 4.172A pdb=" N ILE A2213 " --> pdb=" O SER A2209 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N LEU A2216 " --> pdb=" O GLU A2212 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU A2240 " --> pdb=" O ARG A2236 " (cutoff:3.500A) Processing helix chain 'C' and resid 2206 through 2240 removed outlier: 4.019A pdb=" N ALA C2210 " --> pdb=" O ASN C2206 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 45 removed outlier: 4.172A pdb=" N GLY E 45 " --> pdb=" O THR E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 92 removed outlier: 3.507A pdb=" N VAL E 51 " --> pdb=" O TRP E 47 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY E 69 " --> pdb=" O LEU E 65 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS E 70 " --> pdb=" O ARG E 66 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG E 71 " --> pdb=" O ASP E 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 45 Processing helix chain 'F' and resid 55 through 89 removed outlier: 3.610A pdb=" N LEU F 89 " --> pdb=" O GLU F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 92 No H-bonds generated for 'chain 'F' and resid 90 through 92' Processing helix chain 'G' and resid 2 through 14 Processing helix chain 'G' and resid 14 through 19 Processing helix chain 'G' and resid 33 through 39 Processing helix chain 'G' and resid 62 through 66 removed outlier: 3.588A pdb=" N ALA G 66 " --> pdb=" O GLU G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 76 No H-bonds generated for 'chain 'G' and resid 74 through 76' Processing helix chain 'G' and resid 77 through 87 removed outlier: 3.831A pdb=" N ALA G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 110 Processing helix chain 'G' and resid 165 through 170 Processing helix chain 'G' and resid 301 through 310 Processing helix chain 'G' and resid 335 through 340 removed outlier: 3.844A pdb=" N ARG G 339 " --> pdb=" O PHE G 335 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLU G 340 " --> pdb=" O TRP G 336 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 335 through 340' Processing helix chain 'G' and resid 346 through 362 Processing helix chain 'G' and resid 362 through 383 removed outlier: 3.507A pdb=" N LEU G 367 " --> pdb=" O VAL G 363 " (cutoff:3.500A) Processing helix chain 'G' and resid 399 through 418 removed outlier: 3.570A pdb=" N VAL G 403 " --> pdb=" O SER G 399 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N MET G 415 " --> pdb=" O LEU G 411 " (cutoff:3.500A) Processing helix chain 'G' and resid 422 through 433 Proline residue: G 430 - end of helix removed outlier: 3.753A pdb=" N SER G 433 " --> pdb=" O THR G 429 " (cutoff:3.500A) Processing helix chain 'G' and resid 435 through 448 Processing helix chain 'G' and resid 453 through 460 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: 4.137A pdb=" N ARG H 45 " --> pdb=" O ASP H 42 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 73 Processing helix chain 'H' and resid 82 through 86 Processing helix chain 'H' and resid 133 through 141 Processing helix chain 'H' and resid 146 through 186 removed outlier: 3.542A pdb=" N LYS H 186 " --> pdb=" O THR H 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 189 through 199 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 249 Processing helix chain 'H' and resid 276 through 287 Processing helix chain 'H' and resid 372 through 377 removed outlier: 3.860A 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 445 through 450 Processing helix chain 'H' and resid 451 through 456 removed outlier: 3.575A pdb=" N GLU H 456 " --> pdb=" O VAL H 453 " (cutoff:3.500A) Processing helix chain 'H' and resid 457 through 467 Processing helix chain 'H' and resid 473 through 479 removed outlier: 3.726A pdb=" N ARG H 477 " --> pdb=" O ALA H 474 " (cutoff:3.500A) Processing helix chain 'H' and resid 491 through 493 No H-bonds generated for 'chain 'H' and resid 491 through 493' Processing helix chain 'H' and resid 494 through 500 removed outlier: 3.831A pdb=" N PHE H 498 " --> pdb=" O ARG H 494 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TYR H 499 " --> pdb=" O ILE H 495 " (cutoff:3.500A) Processing helix chain 'H' and resid 508 through 513 Processing helix chain 'H' and resid 514 through 516 No H-bonds generated for 'chain 'H' and resid 514 through 516' Processing helix chain 'H' and resid 517 through 522 removed outlier: 4.280A pdb=" N TYR H 522 " --> pdb=" O VAL H 518 " (cutoff:3.500A) Processing helix chain 'H' and resid 526 through 532 removed outlier: 4.139A 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 Processing helix chain 'H' and resid 620 through 642 removed outlier: 3.579A pdb=" N ILE H 627 " --> pdb=" O ALA H 623 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N THR H 629 " --> pdb=" O LEU H 625 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N PHE H 630 " --> pdb=" O LEU H 626 " (cutoff:3.500A) Processing helix chain 'H' and resid 650 through 661 Processing helix chain 'H' and resid 667 through 689 removed outlier: 3.649A pdb=" N TYR H 674 " --> pdb=" O LEU H 670 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE H 687 " --> pdb=" O LEU H 683 " (cutoff:3.500A) Processing helix chain 'H' and resid 702 through 708 removed outlier: 3.625A pdb=" N TYR H 706 " --> pdb=" O PRO H 702 " (cutoff:3.500A) Processing helix chain 'H' and resid 709 through 712 Processing helix chain 'H' and resid 740 through 742 No H-bonds generated for 'chain 'H' and resid 740 through 742' Processing helix chain 'H' and resid 753 through 760 Processing helix chain 'H' and resid 774 through 787 Processing helix chain 'H' and resid 787 through 794 Processing helix chain 'H' and resid 803 through 813 Processing helix chain 'H' and resid 814 through 819 Processing helix chain 'H' and resid 845 through 854 removed outlier: 3.855A pdb=" N GLY H 854 " --> pdb=" O ARG H 850 " (cutoff:3.500A) Processing helix chain 'H' and resid 854 through 862 Processing helix chain 'H' and resid 871 through 881 Processing helix chain 'H' and resid 882 through 885 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 removed outlier: 3.510A pdb=" N ASN H 985 " --> pdb=" O GLU H 982 " (cutoff:3.500A) Processing helix chain 'H' and resid 988 through 996 removed outlier: 3.902A pdb=" N SER H 992 " --> pdb=" O ARG H 988 " (cutoff:3.500A) Processing helix chain 'H' and resid 1001 through 1011 removed outlier: 3.643A 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: 3.691A pdb=" N ILE H1188 " --> pdb=" O TYR H1185 " (cutoff:3.500A) Processing helix chain 'H' and resid 1206 through 1215 Processing helix chain 'H' and resid 1230 through 1235 removed outlier: 4.180A pdb=" N GLN H1235 " --> pdb=" O PRO H1231 " (cutoff:3.500A) Processing helix chain 'H' and resid 1238 through 1245 Processing helix chain 'H' and resid 1245 through 1253 removed outlier: 3.689A 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 1314 through 1319 Processing helix chain 'H' and resid 1329 through 1339 Processing helix chain 'H' and resid 1365 through 1369 removed outlier: 3.734A pdb=" N ASN H1369 " --> pdb=" O MET H1366 " (cutoff:3.500A) Processing helix chain 'I' and resid 3 through 10 removed outlier: 3.557A pdb=" N GLU I 8 " --> pdb=" O TRP I 4 " (cutoff:3.500A) Processing helix chain 'I' and resid 22 through 29 Processing helix chain 'I' and resid 42 through 47 removed outlier: 4.127A pdb=" N ARG I 45 " --> pdb=" O ASP I 42 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 75 removed outlier: 5.975A pdb=" N GLY I 70 " --> pdb=" O LEU I 67 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N LEU I 71 " --> pdb=" O THR I 68 " (cutoff:3.500A) Processing helix chain 'I' and resid 133 through 139 Processing helix chain 'I' and resid 146 through 186 Processing helix chain 'I' and resid 189 through 199 Processing helix chain 'I' and resid 208 through 226 removed outlier: 3.518A pdb=" N THR I 226 " --> pdb=" O LYS I 222 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 233 Processing helix chain 'I' and resid 235 through 250 removed outlier: 3.757A 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 334 removed outlier: 3.614A pdb=" N TYR I 328 " --> pdb=" O ASP I 324 " (cutoff:3.500A) Processing helix chain 'I' and resid 342 through 347 Processing helix chain 'I' and resid 372 through 377 removed outlier: 3.624A pdb=" N TYR I 376 " --> pdb=" O LEU I 372 " (cutoff:3.500A) Processing helix chain 'I' and resid 419 through 424 Processing helix chain 'I' and resid 445 through 450 Processing helix chain 'I' and resid 451 through 456 removed outlier: 3.967A pdb=" N HIS I 455 " --> pdb=" O HIS I 451 " (cutoff:3.500A) Processing helix chain 'I' and resid 457 through 468 removed outlier: 3.888A pdb=" N GLY I 468 " --> pdb=" O PHE I 464 " (cutoff:3.500A) Processing helix chain 'I' and resid 472 through 477 removed outlier: 4.001A pdb=" N ARG I 477 " --> pdb=" O PRO I 473 " (cutoff:3.500A) Processing helix chain 'I' and resid 494 through 500 removed outlier: 3.558A pdb=" N PHE I 498 " --> pdb=" O ARG I 494 " (cutoff:3.500A) removed outlier: 3.635A 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 519 through 523 removed outlier: 3.586A pdb=" N TYR I 522 " --> pdb=" O THR I 519 " (cutoff:3.500A) Processing helix chain 'I' and resid 526 through 532 removed outlier: 3.878A 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 removed outlier: 3.506A pdb=" N LEU I 612 " --> pdb=" O GLU I 608 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 642 removed outlier: 5.256A pdb=" N THR I 629 " --> pdb=" O LEU I 625 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N PHE I 630 " --> pdb=" O LEU I 626 " (cutoff:3.500A) Processing helix chain 'I' and resid 650 through 661 Processing helix chain 'I' and resid 667 through 689 removed outlier: 3.575A pdb=" N THR I 685 " --> pdb=" O LEU I 681 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ARG I 686 " --> pdb=" O ARG I 682 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE I 687 " --> pdb=" O LEU I 683 " (cutoff:3.500A) Processing helix chain 'I' and resid 702 through 708 removed outlier: 3.545A pdb=" N TYR I 706 " --> pdb=" O PRO I 702 " (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 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 removed outlier: 3.823A pdb=" N ALA I 852 " --> pdb=" O ALA I 848 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL I 853 " --> pdb=" O GLN I 849 " (cutoff:3.500A) Processing helix chain 'I' and resid 856 through 862 Processing helix chain 'I' and resid 871 through 881 removed outlier: 3.576A pdb=" N LEU I 881 " --> pdb=" O ARG I 877 " (cutoff:3.500A) 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 981 through 985 Processing helix chain 'I' and resid 988 through 998 removed outlier: 4.067A pdb=" N SER I 992 " --> pdb=" O ARG I 988 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THR I 997 " --> pdb=" O ARG I 993 " (cutoff:3.500A) Processing helix chain 'I' and resid 1001 through 1011 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 1186 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: 4.261A 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 1250 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 1314 through 1319 Processing helix chain 'I' and resid 1329 through 1339 removed outlier: 3.570A pdb=" N MET I1333 " --> pdb=" O THR I1329 " (cutoff:3.500A) Processing helix chain 'I' and resid 1342 through 1346 Processing helix chain 'I' and resid 1365 through 1370 removed outlier: 4.382A pdb=" N SER I1370 " --> pdb=" O MET I1366 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 47 removed outlier: 4.048A pdb=" N ARG J 45 " --> pdb=" O ASP J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 70 through 73 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: 4.053A 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 344 through 348 Processing helix chain 'J' and resid 419 through 424 Processing helix chain 'J' and resid 442 through 444 No H-bonds generated for 'chain 'J' and resid 442 through 444' Processing helix chain 'J' and resid 445 through 450 Processing helix chain 'J' and resid 451 through 456 removed outlier: 4.000A pdb=" N HIS J 455 " --> pdb=" O HIS J 451 " (cutoff:3.500A) Processing helix chain 'J' and resid 457 through 468 removed outlier: 3.608A pdb=" N GLY J 468 " --> pdb=" O PHE J 464 " (cutoff:3.500A) Processing helix chain 'J' and resid 472 through 477 removed outlier: 4.269A pdb=" N ARG J 477 " --> pdb=" O PRO J 473 " (cutoff:3.500A) Processing helix chain 'J' and resid 494 through 501 removed outlier: 3.784A pdb=" N PHE J 498 " --> pdb=" O ARG J 494 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N TYR J 499 " --> pdb=" O ILE J 495 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL J 501 " --> pdb=" O HIS J 497 " (cutoff:3.500A) Processing helix chain 'J' and resid 508 through 515 removed outlier: 3.941A pdb=" N ASP J 515 " --> pdb=" O GLU J 511 " (cutoff:3.500A) Processing helix chain 'J' and resid 517 through 522 removed outlier: 4.280A pdb=" N TYR J 522 " --> pdb=" O VAL J 518 " (cutoff:3.500A) Processing helix chain 'J' and resid 526 through 532 removed outlier: 3.845A 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 567 through 582 Processing helix chain 'J' and resid 590 through 602 Processing helix chain 'J' and resid 608 through 618 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 667 through 689 removed outlier: 3.623A pdb=" N ALA J 689 " --> pdb=" O THR J 685 " (cutoff:3.500A) Processing helix chain 'J' and resid 702 through 708 removed outlier: 3.905A 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 744 removed outlier: 3.847A pdb=" N ILE J 744 " --> pdb=" O PRO J 741 " (cutoff:3.500A) Processing helix chain 'J' and resid 753 through 760 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 853 removed outlier: 3.517A pdb=" N ALA J 852 " --> pdb=" O ALA J 848 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL J 853 " --> pdb=" O GLN J 849 " (cutoff:3.500A) Processing helix chain 'J' and resid 853 through 862 removed outlier: 3.660A pdb=" N LEU J 857 " --> pdb=" O VAL J 853 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLU J 859 " --> pdb=" O GLU J 855 " (cutoff:3.500A) Processing helix chain 'J' and resid 871 through 881 removed outlier: 3.825A 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 removed outlier: 3.552A pdb=" N HIS J 984 " --> pdb=" O HIS J 981 " (cutoff:3.500A) Processing helix chain 'J' and resid 988 through 998 removed outlier: 3.898A pdb=" N SER J 992 " --> pdb=" O ARG J 988 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N THR J 997 " --> pdb=" O ARG J 993 " (cutoff:3.500A) Processing helix chain 'J' and resid 1001 through 1011 removed outlier: 3.656A 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 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 1238 through 1245 Processing helix chain 'J' and resid 1245 through 1252 Processing helix chain 'J' and resid 1262 through 1267 Processing helix chain 'J' and resid 1267 through 1274 Processing helix chain 'J' and resid 1277 through 1288 Processing helix chain 'J' and resid 1314 through 1319 Processing helix chain 'J' and resid 1329 through 1339 Processing helix chain 'J' and resid 1342 through 1346 Processing helix chain 'J' and resid 1365 through 1369 removed outlier: 3.738A pdb=" N ASN J1369 " --> pdb=" O MET J1366 " (cutoff:3.500A) Processing helix chain 'K' and resid 70 through 73 Processing helix chain 'K' and resid 133 through 140 Processing helix chain 'K' and resid 151 through 187 removed outlier: 3.529A pdb=" N GLU K 155 " --> pdb=" O ILE K 151 " (cutoff:3.500A) 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: 4.056A 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: 3.944A 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 445 through 450 Processing helix chain 'K' and resid 457 through 467 Processing helix chain 'K' and resid 475 through 480 removed outlier: 4.051A pdb=" N GLU K 480 " --> pdb=" O GLN K 476 " (cutoff:3.500A) Processing helix chain 'K' and resid 490 through 493 Processing helix chain 'K' and resid 494 through 501 removed outlier: 3.948A pdb=" N VAL K 501 " --> pdb=" O HIS K 497 " (cutoff:3.500A) Processing helix chain 'K' and resid 508 through 513 Processing helix chain 'K' and resid 526 through 532 removed outlier: 4.210A 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: 3.954A pdb=" N LEU K 612 " --> pdb=" O GLU K 608 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 642 removed outlier: 5.226A pdb=" N THR K 629 " --> pdb=" O LEU K 625 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N PHE K 630 " --> pdb=" O LEU K 626 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG K 642 " --> pdb=" O MET K 638 " (cutoff:3.500A) Processing helix chain 'K' and resid 650 through 661 Processing helix chain 'K' and resid 667 through 689 removed outlier: 3.620A pdb=" N TYR K 674 " --> pdb=" O LEU K 670 " (cutoff:3.500A) Processing helix chain 'K' and resid 703 through 708 Processing helix chain 'K' and resid 709 through 712 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 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 862 Processing helix chain 'K' and resid 871 through 881 Processing helix chain 'K' and resid 882 through 886 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 967 Processing helix chain 'K' and resid 981 through 985 Processing helix chain 'K' and resid 988 through 998 removed outlier: 3.811A pdb=" N SER K 992 " --> pdb=" O ARG K 988 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N THR K 997 " --> pdb=" O ARG K 993 " (cutoff:3.500A) Processing helix chain 'K' and resid 1001 through 1011 removed outlier: 3.615A 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 1186 Processing helix chain 'K' and resid 1198 through 1202 Processing helix chain 'K' and resid 1206 through 1216 Processing helix chain 'K' and resid 1238 through 1245 Processing helix chain 'K' and resid 1245 through 1252 removed outlier: 3.680A pdb=" N ARG K1251 " --> pdb=" O ARG K1247 " (cutoff:3.500A) 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: 4.132A pdb=" N LEU K1317 " --> pdb=" O ASN K1313 " (cutoff:3.500A) Processing helix chain 'K' and resid 1329 through 1338 Processing helix chain 'K' and resid 1365 through 1370 removed outlier: 3.913A pdb=" N SER K1370 " --> pdb=" O MET K1366 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 10 removed outlier: 3.509A 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 46 removed outlier: 4.031A pdb=" N ARG L 45 " --> pdb=" O ASP L 42 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 73 removed outlier: 3.510A pdb=" N SER L 69 " --> pdb=" O PHE L 66 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N GLY L 70 " --> pdb=" O LEU L 67 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N LEU L 71 " --> pdb=" O THR L 68 " (cutoff:3.500A) 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 removed outlier: 3.833A pdb=" N ARG L 140 " --> pdb=" O LEU L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 186 Processing helix chain 'L' and resid 189 through 199 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: 3.778A 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 344 through 348 removed outlier: 3.773A pdb=" N GLY L 348 " --> pdb=" O SER L 345 " (cutoff:3.500A) Processing helix chain 'L' and resid 372 through 377 removed outlier: 3.754A pdb=" N TYR L 376 " --> pdb=" O LEU L 372 " (cutoff:3.500A) Processing helix 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: 3.659A pdb=" N CYS L 450 " --> pdb=" O LEU L 446 " (cutoff:3.500A) Processing helix chain 'L' and resid 451 through 456 removed outlier: 3.690A pdb=" N HIS L 455 " --> pdb=" O HIS L 451 " (cutoff:3.500A) Processing helix chain 'L' and resid 457 through 467 Processing helix chain 'L' and resid 472 through 480 removed outlier: 4.169A pdb=" N ARG L 477 " --> pdb=" O PRO L 473 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N LEU L 478 " --> pdb=" O ALA L 474 " (cutoff:3.500A) Processing helix chain 'L' and resid 490 through 501 Proline residue: L 496 - end of helix removed outlier: 3.657A pdb=" N TYR L 499 " --> pdb=" O ILE L 495 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N VAL L 501 " --> pdb=" O HIS L 497 " (cutoff:3.500A) Processing helix chain 'L' and resid 508 through 514 Processing helix chain 'L' and resid 526 through 532 removed outlier: 3.836A 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 627 Processing helix chain 'L' and resid 627 through 641 Processing helix chain 'L' and resid 650 through 661 Processing helix chain 'L' and resid 667 through 689 removed outlier: 3.997A pdb=" N TYR L 674 " --> pdb=" O LEU L 670 " (cutoff:3.500A) Processing helix chain 'L' and resid 702 through 708 removed outlier: 3.713A pdb=" N TYR L 706 " --> pdb=" O PRO L 702 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL L 707 " --> pdb=" O LEU L 703 " (cutoff:3.500A) removed outlier: 3.535A 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 709 through 712 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 Processing helix chain 'L' and resid 814 through 819 Processing helix chain 'L' and resid 846 through 862 removed outlier: 6.179A pdb=" N GLU L 855 " --> pdb=" O GLN L 851 " (cutoff:3.500A) removed outlier: 8.710A pdb=" N MET L 856 " --> pdb=" O ALA L 852 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU L 857 " --> pdb=" O VAL L 853 " (cutoff:3.500A) Processing helix chain 'L' and resid 871 through 881 removed outlier: 3.616A 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 Processing helix chain 'L' and resid 964 through 967 Processing helix chain 'L' and resid 981 through 985 Processing helix chain 'L' and resid 988 through 998 removed outlier: 4.090A pdb=" N SER L 992 " --> pdb=" O ARG L 988 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N THR L 997 " --> pdb=" O ARG L 993 " (cutoff:3.500A) Processing helix chain 'L' and resid 1001 through 1011 removed outlier: 3.742A 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 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: 3.559A pdb=" N LYS L1187 " --> pdb=" O ASN L1184 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ILE L1188 " --> pdb=" O TYR L1185 " (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 Processing helix chain 'L' and resid 1262 through 1267 Processing helix chain 'L' and resid 1267 through 1275 removed outlier: 3.630A pdb=" N ASN L1275 " --> pdb=" O ILE L1271 " (cutoff:3.500A) Processing helix chain 'L' and resid 1277 through 1288 Processing helix chain 'L' and resid 1313 through 1319 removed outlier: 3.903A pdb=" N LEU L1317 " --> pdb=" O ASN L1313 " (cutoff:3.500A) Processing helix chain 'L' and resid 1329 through 1339 removed outlier: 3.527A pdb=" N MET L1333 " --> pdb=" O THR L1329 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 8 removed outlier: 3.519A 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: 4.009A 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 200 through 203 removed outlier: 4.022A pdb=" N ALA M 203 " --> pdb=" O ALA M 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 200 through 203' 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: 3.839A 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 343 through 347 Processing helix chain 'M' and resid 372 through 377 removed outlier: 4.009A pdb=" N TYR M 376 " --> pdb=" O LEU M 372 " (cutoff:3.500A) Processing helix chain 'M' and resid 419 through 424 Processing helix chain 'M' and resid 442 through 444 No H-bonds generated for 'chain 'M' and resid 442 through 444' Processing helix chain 'M' and resid 445 through 450 Processing helix chain 'M' and resid 451 through 456 removed outlier: 3.807A pdb=" N HIS M 455 " --> pdb=" O HIS M 451 " (cutoff:3.500A) Processing helix chain 'M' and resid 457 through 468 removed outlier: 3.791A pdb=" N GLY M 468 " --> pdb=" O PHE M 464 " (cutoff:3.500A) Processing helix chain 'M' and resid 472 through 480 removed outlier: 4.349A pdb=" N ARG M 477 " --> pdb=" O PRO M 473 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU M 478 " --> pdb=" O ALA M 474 " (cutoff:3.500A) Processing helix chain 'M' and resid 490 through 500 Proline residue: M 496 - end of helix removed outlier: 3.792A pdb=" N TYR M 499 " --> pdb=" O ILE M 495 " (cutoff:3.500A) Processing helix chain 'M' and resid 508 through 513 Processing helix chain 'M' and resid 514 through 516 No H-bonds generated for 'chain 'M' and resid 514 through 516' Processing helix chain 'M' and resid 518 through 523 removed outlier: 3.679A pdb=" N TYR M 522 " --> pdb=" O THR M 519 " (cutoff:3.500A) Processing helix chain 'M' and resid 526 through 532 removed outlier: 4.223A 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 607 through 618 removed outlier: 4.126A pdb=" N TYR M 611 " --> pdb=" O PRO M 607 " (cutoff:3.500A) Processing helix chain 'M' and resid 620 through 627 removed outlier: 3.548A pdb=" N ILE M 627 " --> pdb=" O ALA M 623 " (cutoff:3.500A) Processing helix chain 'M' and resid 627 through 641 Processing helix chain 'M' and resid 650 through 661 Processing helix chain 'M' and resid 667 through 689 removed outlier: 3.763A pdb=" N ALA M 689 " --> pdb=" O THR M 685 " (cutoff:3.500A) Processing helix chain 'M' and resid 702 through 708 removed outlier: 3.677A pdb=" N TYR M 706 " --> pdb=" O PRO M 702 " (cutoff:3.500A) Processing helix chain 'M' and resid 709 through 712 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: 3.650A pdb=" N ALA M 791 " --> pdb=" O CYS M 787 " (cutoff:3.500A) Processing helix chain 'M' and resid 803 through 813 removed outlier: 3.578A pdb=" N TYR M 813 " --> pdb=" O VAL M 809 " (cutoff:3.500A) Processing helix chain 'M' and resid 814 through 819 Processing helix chain 'M' and resid 846 through 853 removed outlier: 3.941A pdb=" N ALA M 852 " --> pdb=" O ALA M 848 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL M 853 " --> pdb=" O GLN M 849 " (cutoff:3.500A) Processing helix chain 'M' and resid 853 through 862 removed outlier: 3.501A pdb=" N LEU M 857 " --> pdb=" O VAL M 853 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU M 859 " --> pdb=" O GLU M 855 " (cutoff:3.500A) Processing helix chain 'M' and resid 871 through 881 removed outlier: 3.585A pdb=" N LEU M 881 " --> pdb=" O ARG M 877 " (cutoff:3.500A) Processing helix chain 'M' and resid 882 through 886 removed outlier: 3.563A pdb=" N VAL M 886 " --> pdb=" O VAL M 883 " (cutoff:3.500A) Processing helix chain 'M' and resid 930 through 932 No H-bonds generated for 'chain 'M' and resid 930 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 996 removed outlier: 4.030A pdb=" N SER M 992 " --> pdb=" O ARG M 988 " (cutoff:3.500A) Processing helix chain 'M' and resid 1001 through 1012 removed outlier: 3.723A pdb=" N VAL M1005 " --> pdb=" O VAL M1001 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU M1012 " --> pdb=" O LEU M1008 " (cutoff:3.500A) Processing helix chain 'M' and resid 1016 through 1026 Processing helix chain 'M' and resid 1112 through 1117 Processing helix chain 'M' and resid 1124 through 1136 Processing helix chain 'M' and resid 1143 through 1153 Processing helix chain 'M' and resid 1182 through 1188 removed outlier: 4.027A pdb=" N ILE M1188 " --> pdb=" O TYR M1185 " (cutoff:3.500A) Processing helix chain 'M' and resid 1198 through 1202 Processing helix chain 'M' and resid 1206 through 1216 Processing helix chain 'M' and resid 1230 through 1235 removed outlier: 3.778A pdb=" N GLN M1235 " --> pdb=" O PRO M1231 " (cutoff:3.500A) Processing helix chain 'M' and resid 1238 through 1245 Processing helix chain 'M' and resid 1245 through 1252 removed outlier: 3.976A pdb=" N ARG M1251 " --> pdb=" O ARG M1247 " (cutoff:3.500A) Processing helix chain 'M' and resid 1262 through 1267 Processing helix chain 'M' and resid 1267 through 1274 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: 3.524A pdb=" N MET M1333 " --> pdb=" O THR M1329 " (cutoff:3.500A) Processing helix chain 'N' and resid 14 through 25 removed outlier: 3.713A pdb=" N HIS N 18 " --> pdb=" O ARG N 14 " (cutoff:3.500A) Processing helix chain 'N' and resid 37 through 49 removed outlier: 4.253A pdb=" N SER N 45 " --> pdb=" O ALA N 41 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LYS N 46 " --> pdb=" O THR N 42 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ARG N 49 " --> pdb=" O SER N 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 56 through 73 removed outlier: 3.729A 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 37 through 50 removed outlier: 4.485A pdb=" N SER O 45 " --> pdb=" O ALA O 41 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LYS O 46 " --> pdb=" O THR O 42 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG O 49 " --> pdb=" O SER O 45 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N MET O 50 " --> pdb=" O LYS O 46 " (cutoff:3.500A) Processing helix chain 'O' and resid 56 through 73 removed outlier: 4.381A pdb=" N PHE O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) Processing helix chain 'P' and resid 14 through 24 removed outlier: 3.940A pdb=" N VAL P 21 " --> pdb=" O LYS P 17 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N VAL P 22 " --> pdb=" O HIS P 18 " (cutoff:3.500A) 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: 4.213A 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 48 removed outlier: 4.010A pdb=" N LYS Q 46 " --> pdb=" O THR Q 42 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N THR Q 48 " --> pdb=" O LEU Q 44 " (cutoff:3.500A) Processing helix chain 'Q' and resid 56 through 72 removed outlier: 4.324A pdb=" N PHE Q 60 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 14 through 24 removed outlier: 4.318A pdb=" N HIS R 18 " --> pdb=" O ARG R 14 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 50 removed outlier: 3.570A pdb=" N ALA R 41 " --> pdb=" O HIS R 37 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER R 45 " --> pdb=" O ALA R 41 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N LYS R 46 " --> pdb=" O THR R 42 " (cutoff:3.500A) Processing helix chain 'R' and resid 56 through 73 removed outlier: 3.979A 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 37 through 48 removed outlier: 4.100A pdb=" N SER S 45 " --> pdb=" O ALA S 41 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LYS S 46 " --> pdb=" O THR S 42 " (cutoff:3.500A) Processing helix chain 'S' and resid 56 through 73 removed outlier: 3.944A pdb=" N PHE S 60 " --> pdb=" O ASP S 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 54 through 58 Processing helix chain 'T' and resid 84 through 91 removed outlier: 3.627A pdb=" N ILE T 89 " --> pdb=" O TYR T 85 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ARG T 90 " --> pdb=" O LEU T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 95 through 106 Processing helix chain 'T' and resid 108 through 120 removed outlier: 3.598A pdb=" N LEU T 120 " --> pdb=" O GLN T 116 " (cutoff:3.500A) Processing helix chain 'T' and resid 124 through 128 removed outlier: 3.956A pdb=" N ARG T 128 " --> pdb=" O LEU T 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 124 through 128' 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 67 removed outlier: 3.756A pdb=" N LEU U 61 " --> pdb=" O GLY U 57 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASN U 67 " --> pdb=" O GLY U 63 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 158 removed outlier: 3.741A pdb=" N LEU U 158 " --> pdb=" O GLY U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 161 through 173 removed outlier: 4.823A pdb=" N ALA U 167 " --> pdb=" O GLU U 163 " (cutoff:3.500A) removed outlier: 4.545A 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: 5.851A pdb=" N VAL U 219 " --> pdb=" O THR U 215 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ARG U 220 " --> pdb=" O MET U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 228 through 239 removed outlier: 3.526A pdb=" N LEU U 238 " --> pdb=" O CYS U 234 " (cutoff:3.500A) Processing helix chain 'U' and resid 260 through 281 removed outlier: 3.746A pdb=" N VAL U 273 " --> pdb=" O SER U 269 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU U 281 " --> pdb=" O GLN U 277 " (cutoff:3.500A) Processing helix chain 'V' and resid 17 through 25 Processing helix chain 'V' and resid 26 through 28 No H-bonds generated for 'chain 'V' and resid 26 through 28' 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 48 through 52 Processing helix chain 'V' and resid 57 through 67 removed outlier: 4.077A 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 159 No H-bonds generated for 'chain 'V' and resid 157 through 159' Processing helix chain 'V' and resid 162 through 173 Processing helix chain 'V' and resid 194 through 224 removed outlier: 5.231A pdb=" N MET V 216 " --> pdb=" O SER V 212 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N THR V 217 " --> pdb=" O GLU V 213 " (cutoff:3.500A) Processing helix chain 'V' and resid 228 through 246 Processing helix chain 'V' and resid 260 through 277 Processing helix chain 'V' and resid 278 through 283 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 85 through 90 Processing helix chain 'W' and resid 95 through 106 Processing helix chain 'W' and resid 108 through 121 removed outlier: 4.253A pdb=" N GLY W 121 " --> pdb=" O TRP W 117 " (cutoff:3.500A) 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 26 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 67 removed outlier: 3.768A pdb=" N ASN X 67 " --> pdb=" O GLY X 63 " (cutoff:3.500A) Processing helix chain 'X' and resid 140 through 158 removed outlier: 3.792A 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: 3.869A pdb=" N ASP X 196 " --> pdb=" O HIS X 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 212 through 226 removed outlier: 4.629A pdb=" N VAL X 219 " --> pdb=" O THR X 215 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ARG X 220 " --> pdb=" O MET X 216 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU X 225 " --> pdb=" O LYS X 221 " (cutoff:3.500A) Processing helix chain 'X' and resid 228 through 237 Processing helix chain 'X' and resid 260 through 283 removed outlier: 4.092A pdb=" N LEU X 281 " --> pdb=" O GLN X 277 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE X 282 " --> pdb=" O LEU X 278 " (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 47 through 52 removed outlier: 4.379A pdb=" N GLN Y 50 " --> pdb=" O GLY Y 47 " (cutoff:3.500A) Processing helix chain 'Y' and resid 57 through 68 removed outlier: 3.809A pdb=" N ASN Y 67 " --> pdb=" O GLY Y 63 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET Y 68 " --> pdb=" O LEU Y 64 " (cutoff:3.500A) Processing helix chain 'Y' and resid 140 through 156 Processing helix chain 'Y' and resid 157 through 159 No H-bonds generated for 'chain 'Y' and resid 157 through 159' Processing helix chain 'Y' and resid 162 through 173 Processing helix chain 'Y' and resid 194 through 226 removed outlier: 5.054A pdb=" N MET Y 216 " --> pdb=" O SER Y 212 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N THR Y 217 " --> pdb=" O GLU Y 213 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TYR Y 218 " --> pdb=" O LEU Y 214 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS Y 221 " --> pdb=" O THR Y 217 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU Y 225 " --> pdb=" O LYS Y 221 " (cutoff:3.500A) Processing helix chain 'Y' and resid 229 through 245 removed outlier: 4.071A pdb=" N LYS Y 233 " --> pdb=" O MET Y 229 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG Y 245 " --> pdb=" O LEU Y 241 " (cutoff:3.500A) Processing helix chain 'Y' and resid 260 through 283 removed outlier: 4.648A pdb=" N ASP Y 280 " --> pdb=" O ARG Y 276 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LEU Y 281 " --> pdb=" O GLN Y 277 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG Y 283 " --> pdb=" O ASP Y 279 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 22 Processing helix chain 'Z' and resid 23 through 26 Processing helix chain 'Z' and resid 30 through 33 Processing helix chain 'Z' and resid 34 through 39 removed outlier: 3.791A pdb=" N LEU Z 38 " --> pdb=" O HIS Z 34 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS Z 39 " --> pdb=" O PRO Z 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 34 through 39' Processing helix chain 'Z' and resid 40 through 42 No H-bonds generated for 'chain 'Z' and resid 40 through 42' Processing helix chain 'Z' and resid 47 through 69 Processing helix chain 'Z' and resid 73 through 94 removed outlier: 4.057A pdb=" N THR Z 93 " --> pdb=" O ARG Z 89 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR Z 94 " --> pdb=" O ARG Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 98 through 112 removed outlier: 3.862A pdb=" N ALA Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR Z 112 " --> pdb=" O VAL Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 117 through 140 removed outlier: 3.671A pdb=" N ASP Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ALA Z 122 " --> pdb=" O VAL Z 118 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N GLU Z 123 " --> pdb=" O ARG Z 119 " (cutoff:3.500A) Processing helix chain 'Z' and resid 160 through 177 Processing helix chain 'Z' and resid 194 through 240 Processing helix chain 'Z' and resid 244 through 255 Processing helix chain 'Z' and resid 260 through 274 removed outlier: 3.586A pdb=" N ASP Z 274 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) Processing helix chain 'Z' and resid 274 through 279 removed outlier: 4.296A pdb=" N TYR Z 278 " --> pdb=" O ASP Z 274 " (cutoff:3.500A) Processing helix chain 'Z' and resid 280 through 282 No H-bonds generated for 'chain 'Z' and resid 280 through 282' Processing sheet with id=AA1, first strand: chain 'F' and resid 4 through 5 Processing sheet with id=AA2, first strand: chain 'G' and resid 94 through 97 removed outlier: 7.657A pdb=" N TYR G 331 " --> pdb=" O PRO G 22 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N HIS G 24 " --> pdb=" O LEU G 329 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TRP G 330 " --> pdb=" O ARG G 313 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG G 313 " --> pdb=" O TRP G 330 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'G' and resid 90 through 92 removed outlier: 4.476A pdb=" N VAL G 43 " --> pdb=" O ALA G 92 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 101 through 102 Processing sheet with id=AA5, first strand: chain 'G' and resid 140 through 142 Processing sheet with id=AA6, first strand: chain 'G' and resid 510 through 511 removed outlier: 5.372A pdb=" N VAL G 485 " --> pdb=" O ARG G 479 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N ARG G 479 " --> pdb=" O VAL G 485 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N LEU G 487 " --> pdb=" O VAL G 477 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N VAL G 477 " --> pdb=" O LEU G 487 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TYR G 474 " --> pdb=" O VAL G 525 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 35 through 39 removed outlier: 7.437A pdb=" N ALA L 52 " --> pdb=" O THR K 87 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY K 89 " --> pdb=" O ALA L 52 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N PHE L 54 " --> pdb=" O GLY K 89 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N MET K 91 " --> pdb=" O PHE L 54 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N THR L 56 " --> pdb=" O MET K 91 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N PHE K 93 " --> pdb=" O THR L 56 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N CYS L 58 " --> pdb=" O PHE K 93 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N VAL K 95 " --> pdb=" O CYS L 58 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 35 through 39 removed outlier: 7.437A pdb=" N ALA L 52 " --> pdb=" O THR K 87 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY K 89 " --> pdb=" O ALA L 52 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N PHE L 54 " --> pdb=" O GLY K 89 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N MET K 91 " --> pdb=" O PHE L 54 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N THR L 56 " --> pdb=" O MET K 91 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N PHE K 93 " --> pdb=" O THR L 56 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N CYS L 58 " --> pdb=" O PHE K 93 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N VAL K 95 " --> pdb=" O CYS L 58 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N LYS H 12 " --> pdb=" O LEU K 339 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 320 through 322 removed outlier: 6.148A pdb=" N GLU H 51 " --> pdb=" O ILE I 321 " (cutoff:3.500A) removed outlier: 9.274A pdb=" N VAL L 13 " --> pdb=" O PHE H 54 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N THR H 56 " --> pdb=" O VAL L 13 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N ILE L 15 " --> pdb=" O THR H 56 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N CYS H 58 " --> pdb=" O ILE L 15 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY L 14 " --> pdb=" O LEU I 339 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 320 through 322 removed outlier: 6.148A pdb=" N GLU H 51 " --> pdb=" O ILE I 321 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLU H 51 " --> pdb=" O LEU I 86 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N THR I 88 " --> pdb=" O GLU H 51 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ILE H 53 " --> pdb=" O THR I 88 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LYS I 90 " --> pdb=" O ILE H 53 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLY H 55 " --> pdb=" O LYS I 90 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N GLN I 96 " --> pdb=" O ASN H 59 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA L 34 " --> pdb=" O THR I 117 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 121 through 122 removed outlier: 6.345A pdb=" N HIS H 76 " --> pdb=" O VAL H1057 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE H1059 " --> pdb=" O HIS H 76 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE H 78 " --> pdb=" O ILE H1059 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 90 through 96 Processing sheet with id=AB4, first strand: chain 'H' and resid 1063 through 1068 Processing sheet with id=AB5, first strand: chain 'H' and resid 291 through 299 removed outlier: 13.542A pdb=" N SER H 356 " --> pdb=" O ASN H 371 " (cutoff:3.500A) removed outlier: 10.417A pdb=" N ASN H 371 " --> pdb=" O SER H 356 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ASP H 358 " --> pdb=" O MET H 369 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 1092 through 1102 removed outlier: 6.681A pdb=" N ASP H1045 " --> pdb=" O ALA H1097 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N VAL H1099 " --> pdb=" O GLU H1043 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N GLU H1043 " --> pdb=" O VAL H1099 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N ARG H1101 " --> pdb=" O THR H1041 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N THR H1041 " --> pdb=" O ARG H1101 " (cutoff:3.500A) removed outlier: 9.080A pdb=" N LEU H1322 " --> pdb=" O ASP H 390 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N THR H 392 " --> pdb=" O LEU H1322 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'H' and resid 415 through 416 Processing sheet with id=AB8, first strand: chain 'H' and resid 427 through 431 Processing sheet with id=AB9, first strand: chain 'H' and resid 537 through 544 Processing sheet with id=AC1, first strand: chain 'H' and resid 719 through 720 Processing sheet with id=AC2, first strand: chain 'H' and resid 744 through 746 Processing sheet with id=AC3, first strand: chain 'H' and resid 921 through 923 removed outlier: 3.770A pdb=" N GLY H 799 " --> pdb=" O VAL H 937 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 1326 through 1327 Processing sheet with id=AC5, first strand: chain 'J' and resid 303 through 304 removed outlier: 4.392A pdb=" N ASP J1085 " --> pdb=" O TYR J 119 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N TYR J 119 " --> pdb=" O ASP J1085 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N GLY J 89 " --> pdb=" O SER J 120 " (cutoff:3.500A) removed outlier: 7.873A pdb=" N LYS J 122 " --> pdb=" O THR J 87 " (cutoff:3.500A) removed outlier: 11.525A pdb=" N THR J 87 " --> pdb=" O LYS J 122 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N GLU I 51 " --> pdb=" O LEU J 86 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N THR J 88 " --> pdb=" O GLU I 51 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N ILE I 53 " --> pdb=" O THR J 88 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N LYS J 90 " --> pdb=" O ILE I 53 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLY I 55 " --> pdb=" O LYS J 90 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU J 92 " --> pdb=" O GLY I 55 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N GLU I 51 " --> pdb=" O ILE J 321 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 121 through 122 Processing sheet with id=AC7, first strand: chain 'J' and resid 102 through 103 removed outlier: 4.829A pdb=" N VAL I1064 " --> pdb=" O TYR W 37 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 262 through 263 removed outlier: 3.832A pdb=" N THR I 262 " --> pdb=" O SER I 297 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ASP I 358 " --> pdb=" O MET I 369 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N THR I 366 " --> pdb=" O ILE I 269 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLY I 271 " --> pdb=" O THR I 366 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 1092 through 1102 removed outlier: 6.877A pdb=" N ASP I1045 " --> pdb=" O ALA I1097 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N VAL I1099 " --> pdb=" O GLU I1043 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N GLU I1043 " --> pdb=" O VAL I1099 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ARG I1101 " --> pdb=" O THR I1041 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N THR I1041 " --> pdb=" O ARG I1101 " (cutoff:3.500A) removed outlier: 9.257A pdb=" N LEU I1322 " --> pdb=" O ASP I 390 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N THR I 392 " --> pdb=" O LEU I1322 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 415 through 416 Processing sheet with id=AD2, first strand: chain 'I' and resid 427 through 431 Processing sheet with id=AD3, first strand: chain 'I' and resid 537 through 543 Processing sheet with id=AD4, first strand: chain 'I' and resid 719 through 720 Processing sheet with id=AD5, first strand: chain 'I' and resid 745 through 746 removed outlier: 6.097A pdb=" N GLU I 745 " --> pdb=" O VAL I 768 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'I' and resid 921 through 923 Processing sheet with id=AD7, first strand: chain 'I' and resid 1290 through 1291 Processing sheet with id=AD8, first strand: chain 'I' and resid 1326 through 1327 Processing sheet with id=AD9, first strand: chain 'J' and resid 125 through 132 Processing sheet with id=AE1, first strand: chain 'J' and resid 262 through 263 removed outlier: 3.698A pdb=" N THR J 262 " --> pdb=" O SER J 297 " (cutoff:3.500A) removed outlier: 13.118A pdb=" N SER J 356 " --> pdb=" O ASN J 371 " (cutoff:3.500A) removed outlier: 10.327A pdb=" N ASN J 371 " --> pdb=" O SER J 356 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ASP J 358 " --> pdb=" O MET J 369 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY J 271 " --> pdb=" O THR J 366 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 1092 through 1102 removed outlier: 7.517A pdb=" N SER J1092 " --> pdb=" O GLY J1051 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N GLY J1051 " --> pdb=" O SER J1092 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N THR J1094 " --> pdb=" O TYR J1049 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N TYR J1049 " --> pdb=" O THR J1094 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N VAL J1096 " --> pdb=" O LEU J1047 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N LEU J1047 " --> pdb=" O VAL J1096 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLU J1043 " --> pdb=" O ASN J1100 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N VAL J1102 " --> pdb=" O THR J1041 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N THR J1041 " --> pdb=" O VAL J1102 " (cutoff:3.500A) removed outlier: 9.084A pdb=" N LEU J1322 " --> pdb=" O ASP J 390 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR J 392 " --> pdb=" O LEU J1322 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'J' and resid 428 through 431 Processing sheet with id=AE4, first strand: chain 'J' and resid 537 through 544 Processing sheet with id=AE5, first strand: chain 'J' and resid 719 through 720 Processing sheet with id=AE6, first strand: chain 'J' and resid 745 through 746 removed outlier: 6.200A pdb=" N GLU J 745 " --> pdb=" O VAL J 768 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'J' and resid 921 through 923 removed outlier: 3.876A pdb=" N GLY J 799 " --> pdb=" O VAL J 937 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'J' and resid 1326 through 1327 Processing sheet with id=AE9, first strand: chain 'K' and resid 121 through 122 Processing sheet with id=AF1, first strand: chain 'K' and resid 125 through 132 removed outlier: 3.833A pdb=" N THR K1073 " --> pdb=" O LEU K 131 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N THR K1074 " --> pdb=" O GLU K1067 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU K1067 " --> pdb=" O THR K1074 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'K' and resid 262 through 263 removed outlier: 3.576A pdb=" N THR K 262 " --> pdb=" O SER K 297 " (cutoff:3.500A) removed outlier: 13.145A pdb=" N SER K 356 " --> pdb=" O ASN K 371 " (cutoff:3.500A) removed outlier: 10.096A pdb=" N ASN K 371 " --> pdb=" O SER K 356 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASP K 358 " --> pdb=" O MET K 369 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N ILE K 368 " --> pdb=" O SER K 270 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL K 272 " --> pdb=" O ILE K 368 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N GLU K 370 " --> pdb=" O VAL K 272 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N VAL K 274 " --> pdb=" O GLU K 370 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'K' and resid 1092 through 1102 removed outlier: 9.417A pdb=" N ASN K1093 " --> pdb=" O GLY K1051 " (cutoff:3.500A) removed outlier: 8.171A pdb=" N GLY K1051 " --> pdb=" O ASN K1093 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N CYS K1095 " --> pdb=" O TYR K1049 " (cutoff:3.500A) removed outlier: 7.796A pdb=" N TYR K1049 " --> pdb=" O CYS K1095 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N ALA K1097 " --> pdb=" O LEU K1047 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N LEU K1047 " --> pdb=" O ALA K1097 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N VAL K1099 " --> pdb=" O ASP K1045 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ASP K1045 " --> pdb=" O VAL K1099 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG K1101 " --> pdb=" O GLU K1043 " (cutoff:3.500A) removed outlier: 9.016A pdb=" N LEU K1322 " --> pdb=" O ASP K 390 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N THR K 392 " --> pdb=" O LEU K1322 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'K' and resid 407 through 408 Processing sheet with id=AF5, first strand: chain 'K' and resid 428 through 431 Processing sheet with id=AF6, first strand: chain 'K' and resid 537 through 543 Processing sheet with id=AF7, first strand: chain 'K' and resid 697 through 698 Processing sheet with id=AF8, first strand: chain 'K' and resid 719 through 720 Processing sheet with id=AF9, first strand: chain 'K' and resid 744 through 746 Processing sheet with id=AG1, first strand: chain 'K' and resid 921 through 923 Processing sheet with id=AG2, first strand: chain 'K' and resid 1326 through 1327 Processing sheet with id=AG3, first strand: chain 'L' and resid 303 through 305 removed outlier: 9.546A pdb=" N GLY L 303 " --> pdb=" O ALA L 75 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N ALA L 77 " --> pdb=" O GLY L 303 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N PHE L 305 " --> pdb=" O ALA L 77 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N LYS L 79 " --> pdb=" O PHE L 305 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ASP L1085 " --> pdb=" O TYR L 119 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N TYR L 119 " --> pdb=" O ASP L1085 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N GLY L 89 " --> pdb=" O SER L 120 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N LYS L 122 " --> pdb=" O THR L 87 " (cutoff:3.500A) removed outlier: 11.688A pdb=" N THR L 87 " --> pdb=" O LYS L 122 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N ALA M 52 " --> pdb=" O THR L 87 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLY L 89 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N PHE M 54 " --> pdb=" O GLY L 89 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N MET L 91 " --> pdb=" O PHE M 54 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N THR M 56 " --> pdb=" O MET L 91 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N PHE L 93 " --> pdb=" O THR M 56 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N CYS M 58 " --> pdb=" O PHE L 93 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N VAL L 95 " --> pdb=" O CYS M 58 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 102 through 103 Processing sheet with id=AG5, first strand: chain 'L' and resid 125 through 132 Processing sheet with id=AG6, first strand: chain 'L' and resid 262 through 263 removed outlier: 3.645A pdb=" N THR L 262 " --> pdb=" O SER L 297 " (cutoff:3.500A) removed outlier: 12.944A pdb=" N SER L 356 " --> pdb=" O ASN L 371 " (cutoff:3.500A) removed outlier: 10.541A pdb=" N ASN L 371 " --> pdb=" O SER L 356 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ASP L 358 " --> pdb=" O MET L 369 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY L 271 " --> pdb=" O THR L 366 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'L' and resid 1092 through 1102 removed outlier: 6.830A pdb=" N ASP L1045 " --> pdb=" O ALA L1097 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL L1099 " --> pdb=" O GLU L1043 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N GLU L1043 " --> pdb=" O VAL L1099 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ARG L1101 " --> pdb=" O THR L1041 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N THR L1041 " --> pdb=" O ARG L1101 " (cutoff:3.500A) removed outlier: 9.373A pdb=" N LEU L1322 " --> pdb=" O ASP L 390 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR L 392 " --> pdb=" O LEU L1322 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'L' and resid 407 through 408 Processing sheet with id=AG9, first strand: chain 'L' and resid 437 through 440 Processing sheet with id=AH1, first strand: chain 'L' and resid 537 through 544 Processing sheet with id=AH2, first strand: chain 'L' and resid 731 through 733 Processing sheet with id=AH3, first strand: chain 'L' and resid 745 through 746 removed outlier: 6.017A pdb=" N GLU L 745 " --> pdb=" O VAL L 768 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 Processing sheet with id=AH4, first strand: chain 'L' and resid 921 through 923 removed outlier: 4.050A pdb=" N GLY L 799 " --> pdb=" O VAL L 937 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'M' and resid 90 through 96 removed outlier: 6.231A pdb=" N TYR M 119 " --> pdb=" O ASP M1085 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ASP M1085 " --> pdb=" O TYR M 119 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N HIS M 76 " --> pdb=" O VAL M1057 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N ILE M1059 " --> pdb=" O HIS M 76 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N ILE M 78 " --> pdb=" O ILE M1059 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'M' and resid 262 through 263 removed outlier: 13.206A pdb=" N SER M 356 " --> pdb=" O ASN M 371 " (cutoff:3.500A) removed outlier: 10.454A pdb=" N ASN M 371 " --> pdb=" O SER M 356 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ASP M 358 " --> pdb=" O MET M 369 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLY M 271 " --> pdb=" O THR M 366 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'M' and resid 1092 through 1102 removed outlier: 7.242A pdb=" N SER M1092 " --> pdb=" O GLY M1051 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N GLY M1051 " --> pdb=" O SER M1092 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N THR M1094 " --> pdb=" O TYR M1049 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N TYR M1049 " --> pdb=" O THR M1094 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL M1096 " --> pdb=" O LEU M1047 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N LEU M1047 " --> pdb=" O VAL M1096 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN M1100 " --> pdb=" O GLU M1043 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N GLU M1043 " --> pdb=" O ASN M1100 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N VAL M1102 " --> pdb=" O THR M1041 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR M1041 " --> pdb=" O VAL M1102 " (cutoff:3.500A) removed outlier: 9.056A pdb=" N LEU M1322 " --> pdb=" O ASP M 390 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N THR M 392 " --> pdb=" O LEU M1322 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'M' and resid 428 through 431 Processing sheet with id=AH9, first strand: chain 'M' and resid 537 through 544 Processing sheet with id=AI1, first strand: chain 'M' and resid 719 through 720 Processing sheet with id=AI2, first strand: chain 'M' and resid 723 through 724 removed outlier: 7.013A pdb=" N LEU M 723 " --> pdb=" O ALA M 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI2 Processing sheet with id=AI3, first strand: chain 'M' and resid 744 through 746 Processing sheet with id=AI4, first strand: chain 'M' and resid 921 through 923 removed outlier: 4.089A pdb=" N GLY M 799 " --> pdb=" O VAL M 937 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'M' and resid 1293 through 1294 removed outlier: 4.600A pdb=" N TYR M1301 " --> pdb=" O ARG M1294 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'M' and resid 1326 through 1327 Processing sheet with id=AI7, first strand: chain 'T' and resid 46 through 53 removed outlier: 6.566A pdb=" N LEU T 46 " --> pdb=" O MET T 150 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N THR T 147 " --> pdb=" O THR T 137 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N THR T 137 " --> pdb=" O THR T 147 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N VAL T 149 " --> pdb=" O VAL T 135 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N VAL T 135 " --> pdb=" O VAL T 149 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N ARG T 151 " --> pdb=" O GLY T 133 " (cutoff:3.500A) removed outlier: 9.113A pdb=" N GLY T 133 " --> pdb=" O ARG T 151 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU T 67 " --> pdb=" O LEU T 132 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'T' and resid 46 through 53 removed outlier: 6.566A pdb=" N LEU T 46 " --> pdb=" O MET T 150 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'T' and resid 165 through 168 removed outlier: 3.669A pdb=" N HIS T 266 " --> pdb=" O LEU T 269 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU T 271 " --> pdb=" O LEU T 264 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'T' and resid 172 through 173 removed outlier: 3.597A pdb=" N THR T 206 " --> pdb=" O LEU T 173 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N GLY T 252 " --> pdb=" O VAL T 185 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N LEU T 187 " --> pdb=" O LYS T 250 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N LYS T 250 " --> pdb=" O LEU T 187 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N ILE T 189 " --> pdb=" O ILE T 248 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N ILE T 248 " --> pdb=" O ILE T 189 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N TYR T 191 " --> pdb=" O GLY T 246 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N GLY T 246 " --> pdb=" O TYR T 191 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'U' and resid 31 through 34 removed outlier: 8.282A pdb=" N ILE U 41 " --> pdb=" O ASN U 7 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N PHE U 9 " --> pdb=" O ILE U 41 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'U' and resid 91 through 95 removed outlier: 7.334A pdb=" N SER U 299 " --> pdb=" O VAL U 293 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N VAL U 293 " --> pdb=" O SER U 299 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N THR U 301 " --> pdb=" O CYS U 291 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'U' and resid 115 through 116 Processing sheet with id=AJ5, first strand: chain 'V' and resid 31 through 34 removed outlier: 6.434A pdb=" N LEU V 82 " --> pdb=" O ARG V 74 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL V 76 " --> pdb=" O GLN V 80 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLN V 80 " --> pdb=" O VAL V 76 " (cutoff:3.500A) removed outlier: 8.549A pdb=" N ILE V 41 " --> pdb=" O ASN V 7 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N PHE V 9 " --> pdb=" O ILE V 41 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'V' and resid 91 through 95 removed outlier: 7.622A pdb=" N SER V 299 " --> pdb=" O VAL V 293 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N VAL V 293 " --> pdb=" O SER V 299 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N THR V 301 " --> pdb=" O CYS V 291 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'V' and resid 126 through 127 Processing sheet with id=AJ8, first strand: chain 'V' and resid 174 through 177 Processing sheet with id=AJ9, first strand: chain 'V' and resid 188 through 189 Processing sheet with id=AK1, first strand: chain 'W' and resid 46 through 53 removed outlier: 6.539A pdb=" N LEU W 46 " --> pdb=" O MET W 150 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N LEU W 145 " --> pdb=" O VAL W 138 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N VAL W 138 " --> pdb=" O LEU W 145 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N THR W 147 " --> pdb=" O LYS W 136 " (cutoff:3.500A) removed outlier: 8.567A pdb=" N ARG W 151 " --> pdb=" O LEU W 132 " (cutoff:3.500A) removed outlier: 13.100A pdb=" N LEU W 132 " --> pdb=" O ARG W 151 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N LEU W 67 " --> pdb=" O LEU W 132 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'W' and resid 165 through 168 Processing sheet with id=AK3, first strand: chain 'W' and resid 172 through 173 removed outlier: 6.965A pdb=" N GLN W 183 " --> pdb=" O TRP W 253 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N TRP W 253 " --> pdb=" O GLN W 183 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N VAL W 185 " --> pdb=" O LEU W 251 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU W 251 " --> pdb=" O GLU W 282 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU W 282 " --> pdb=" O LEU W 251 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'W' and resid 172 through 173 removed outlier: 6.965A pdb=" N GLN W 183 " --> pdb=" O TRP W 253 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N TRP W 253 " --> pdb=" O GLN W 183 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N VAL W 185 " --> pdb=" O LEU W 251 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY W 246 " --> pdb=" O PHE W 289 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'X' and resid 31 through 34 removed outlier: 4.491A pdb=" N LEU X 82 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N VAL X 76 " --> pdb=" O GLN X 80 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLN X 80 " --> pdb=" O VAL X 76 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N ILE X 41 " --> pdb=" O ASN X 7 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N PHE X 9 " --> pdb=" O ILE X 41 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'X' and resid 91 through 95 removed outlier: 8.207A pdb=" N VAL X 286 " --> pdb=" O VAL X 110 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N VAL X 110 " --> pdb=" O VAL X 286 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE X 288 " --> pdb=" O LEU X 108 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'X' and resid 115 through 116 Processing sheet with id=AK8, first strand: chain 'Y' and resid 31 through 34 removed outlier: 6.651A pdb=" N LEU Y 82 " --> pdb=" O ARG Y 74 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N VAL Y 76 " --> pdb=" O GLN Y 80 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N GLN Y 80 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N PHE Y 9 " --> pdb=" O ILE Y 41 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'Y' and resid 91 through 95 Processing sheet with id=AL1, first strand: chain 'Y' and resid 174 through 177 removed outlier: 3.662A pdb=" N ALA Y 180 " --> pdb=" O PHE Y 177 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'Y' and resid 188 through 189 4018 hydrogen bonds defined for protein. 11232 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: 43.90 Time building geometry restraints manager: 29.05 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 29201 1.34 - 1.47: 20721 1.47 - 1.59: 39223 1.59 - 1.72: 0 1.72 - 1.85: 822 Bond restraints: 89967 Sorted by residual: bond pdb=" C ALA J 665 " pdb=" N LEU J 666 " ideal model delta sigma weight residual 1.333 1.283 0.050 1.39e-02 5.18e+03 1.30e+01 bond pdb=" CB THR K1024 " pdb=" CG2 THR K1024 " ideal model delta sigma weight residual 1.521 1.441 0.080 3.30e-02 9.18e+02 5.94e+00 bond pdb=" C HIS K1229 " pdb=" N ASN K1230 " ideal model delta sigma weight residual 1.332 1.312 0.020 8.60e-03 1.35e+04 5.47e+00 bond pdb=" CB VAL H1355 " pdb=" CG2 VAL H1355 " ideal model delta sigma weight residual 1.521 1.453 0.068 3.30e-02 9.18e+02 4.24e+00 bond pdb=" CB VAL H 192 " pdb=" CG2 VAL H 192 " ideal model delta sigma weight residual 1.521 1.456 0.065 3.30e-02 9.18e+02 3.85e+00 ... (remaining 89962 not shown) Histogram of bond angle deviations from ideal: 98.13 - 105.98: 2295 105.98 - 113.82: 52135 113.82 - 121.66: 48458 121.66 - 129.51: 18868 129.51 - 137.35: 606 Bond angle restraints: 122362 Sorted by residual: angle pdb=" C ALA J 665 " pdb=" N LEU J 666 " pdb=" CA LEU J 666 " ideal model delta sigma weight residual 122.67 137.35 -14.68 2.19e+00 2.09e-01 4.49e+01 angle pdb=" N GLY J 664 " pdb=" CA GLY J 664 " pdb=" C GLY J 664 " ideal model delta sigma weight residual 111.21 104.35 6.86 1.04e+00 9.25e-01 4.35e+01 angle pdb=" C CYS U 291 " pdb=" N ASP U 292 " pdb=" CA ASP U 292 " ideal model delta sigma weight residual 121.54 131.55 -10.01 1.91e+00 2.74e-01 2.75e+01 angle pdb=" C VAL G 534 " pdb=" N LEU G 535 " pdb=" CA LEU G 535 " ideal model delta sigma weight residual 122.48 130.61 -8.13 1.62e+00 3.81e-01 2.52e+01 angle pdb=" N VAL K 886 " pdb=" CA VAL K 886 " pdb=" C VAL K 886 " ideal model delta sigma weight residual 110.36 115.45 -5.09 1.05e+00 9.07e-01 2.35e+01 ... (remaining 122357 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 49424 17.94 - 35.88: 3912 35.88 - 53.82: 812 53.82 - 71.76: 192 71.76 - 89.70: 116 Dihedral angle restraints: 54456 sinusoidal: 21888 harmonic: 32568 Sorted by residual: dihedral pdb=" CA SER M 265 " pdb=" C SER M 265 " pdb=" N GLY M 266 " pdb=" CA GLY M 266 " ideal model delta harmonic sigma weight residual -180.00 -138.84 -41.16 0 5.00e+00 4.00e-02 6.78e+01 dihedral pdb=" CA SER L 265 " pdb=" C SER L 265 " pdb=" N GLY L 266 " pdb=" CA GLY L 266 " ideal model delta harmonic sigma weight residual -180.00 -139.36 -40.64 0 5.00e+00 4.00e-02 6.61e+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 -141.50 -38.50 0 5.00e+00 4.00e-02 5.93e+01 ... (remaining 54453 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 9900 0.050 - 0.100: 3449 0.100 - 0.151: 752 0.151 - 0.201: 43 0.201 - 0.251: 4 Chirality restraints: 14148 Sorted by residual: chirality pdb=" CB THR J1177 " pdb=" CA THR J1177 " pdb=" OG1 THR J1177 " pdb=" CG2 THR J1177 " both_signs ideal model delta sigma weight residual False 2.55 2.30 0.25 2.00e-01 2.50e+01 1.58e+00 chirality pdb=" CB THR K1024 " pdb=" CA THR K1024 " pdb=" OG1 THR K1024 " pdb=" CG2 THR K1024 " both_signs ideal model delta sigma weight residual False 2.55 2.34 0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" CG LEU L 766 " pdb=" CB LEU L 766 " pdb=" CD1 LEU L 766 " pdb=" CD2 LEU L 766 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 14145 not shown) Planarity restraints: 15735 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER I1260 " 0.037 5.00e-02 4.00e+02 5.67e-02 5.14e+00 pdb=" N PRO I1261 " -0.098 5.00e-02 4.00e+02 pdb=" CA PRO I1261 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO I1261 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL U 32 " -0.037 5.00e-02 4.00e+02 5.65e-02 5.11e+00 pdb=" N PRO U 33 " 0.098 5.00e-02 4.00e+02 pdb=" CA PRO U 33 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO U 33 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR K 983 " 0.020 2.00e-02 2.50e+03 1.55e-02 4.80e+00 pdb=" CG TYR K 983 " -0.037 2.00e-02 2.50e+03 pdb=" CD1 TYR K 983 " 0.007 2.00e-02 2.50e+03 pdb=" CD2 TYR K 983 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 TYR K 983 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR K 983 " 0.006 2.00e-02 2.50e+03 pdb=" CZ TYR K 983 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR K 983 " -0.000 2.00e-02 2.50e+03 ... (remaining 15732 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.65: 838 2.65 - 3.21: 81195 3.21 - 3.77: 132750 3.77 - 4.34: 192363 4.34 - 4.90: 316730 Nonbonded interactions: 723876 Sorted by model distance: nonbonded pdb=" OE1 GLU J1043 " pdb=" NH1 ARG J1101 " model vdw 2.083 2.520 nonbonded pdb=" O GLU J 862 " pdb=" OG1 THR J 866 " model vdw 2.097 2.440 nonbonded pdb=" O GLU M 862 " pdb=" OG1 THR M 866 " model vdw 2.137 2.440 nonbonded pdb=" O ILE L1272 " pdb=" ND2 ASN L1275 " model vdw 2.150 2.520 nonbonded pdb=" O ASN L 985 " pdb=" NH1 ARG L 988 " model vdw 2.168 2.520 ... (remaining 723871 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 'A' selection = (chain 'C' and resid 2202 through 2241) } ncs_group { reference = (chain 'E' and (resid 12 through 45 or resid 54 through 93)) selection = (chain 'F' and resid 12 through 93) } ncs_group { reference = (chain 'H' and (resid 45 through 140 or resid 150 through 822 or resid 845 throu \ gh 1370)) selection = (chain 'I' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'J' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'K' and (resid 45 through 307 or resid 350 through 822 or resid 845 throu \ gh 1370)) selection = (chain 'L' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) selection = (chain 'M' and (resid 45 through 140 or resid 150 through 307 or resid 350 throu \ gh 822 or resid 845 through 1370)) } ncs_group { reference = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } ncs_group { reference = (chain 'U' and (resid 6 through 115 or resid 122 through 241 or resid 255 or res \ id 259 through 306)) selection = (chain 'V' and (resid 6 through 115 or resid 122 through 241 or resid 245 or res \ id 259 through 306)) selection = (chain 'X' and (resid 6 through 115 or resid 122 through 241 or resid 255 or res \ id 259 through 306)) selection = (chain 'Y' and (resid 6 through 241 or resid 243 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: 3.830 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 13.740 Check model and map are aligned: 0.990 Set scattering table: 0.620 Process input model: 192.480 Find NCS groups from input model: 5.770 Set up NCS constraints: 0.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.230 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 220.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 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 : 0.007 0.087 89967 Z= 0.435 Angle : 0.809 14.679 122362 Z= 0.435 Chirality : 0.051 0.251 14148 Planarity : 0.006 0.074 15735 Dihedral : 14.562 89.701 33260 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 5.03 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.40 % Favored : 95.54 % Rotamer: Outliers : 0.22 % Allowed : 9.29 % Favored : 90.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.63 (0.08), residues: 10969 helix: -0.20 (0.07), residues: 4300 sheet: 0.28 (0.12), residues: 1603 loop : -0.73 (0.08), residues: 5066 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP G 514 HIS 0.011 0.002 HIS I1350 PHE 0.031 0.003 PHE M 191 TYR 0.037 0.003 TYR K 983 ARG 0.009 0.001 ARG K1218 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1979 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 1958 time to evaluate : 8.212 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: E 64 GLU cc_start: 0.6495 (mm-30) cc_final: 0.6249 (mm-30) REVERT: E 66 ARG cc_start: 0.6916 (mmm-85) cc_final: 0.6707 (mmm-85) REVERT: F 25 ARG cc_start: 0.7461 (mtt180) cc_final: 0.7023 (mtt180) REVERT: F 33 ARG cc_start: 0.6802 (tpp80) cc_final: 0.6471 (mmm-85) REVERT: G 123 ARG cc_start: 0.7073 (mtt180) cc_final: 0.6855 (mtm180) REVERT: G 124 MET cc_start: 0.8711 (ptm) cc_final: 0.8414 (ptp) REVERT: G 416 ASP cc_start: 0.7675 (t0) cc_final: 0.7127 (t0) REVERT: G 417 TRP cc_start: 0.8002 (m100) cc_final: 0.7751 (m100) REVERT: G 444 ARG cc_start: 0.6384 (ttp-110) cc_final: 0.5988 (ttp-170) REVERT: G 448 GLU cc_start: 0.7351 (mt-10) cc_final: 0.7000 (pt0) REVERT: H 31 MET cc_start: 0.8173 (ttp) cc_final: 0.7935 (ttp) REVERT: H 37 ILE cc_start: 0.8355 (mm) cc_final: 0.8108 (mt) REVERT: H 110 ARG cc_start: 0.6874 (mtt90) cc_final: 0.6235 (tpt170) REVERT: H 116 VAL cc_start: 0.8656 (p) cc_final: 0.8329 (m) REVERT: H 157 MET cc_start: 0.7926 (mtm) cc_final: 0.7719 (mtm) REVERT: H 293 LYS cc_start: 0.6198 (tppt) cc_final: 0.5976 (tptp) REVERT: H 380 ASP cc_start: 0.7403 (t0) cc_final: 0.7018 (t70) REVERT: H 405 ARG cc_start: 0.8129 (mmt90) cc_final: 0.7601 (mmt180) REVERT: H 620 ASN cc_start: 0.8683 (t0) cc_final: 0.8358 (t0) REVERT: H 736 ARG cc_start: 0.7309 (mtt90) cc_final: 0.6737 (mtt-85) REVERT: H 777 GLU cc_start: 0.7818 (pt0) cc_final: 0.7020 (tt0) REVERT: H 888 GLU cc_start: 0.8300 (mp0) cc_final: 0.8011 (mp0) REVERT: H 1006 MET cc_start: 0.8225 (mmm) cc_final: 0.7938 (mmm) REVERT: H 1085 ASP cc_start: 0.7220 (t70) cc_final: 0.6923 (t0) REVERT: H 1086 MET cc_start: 0.9084 (mmm) cc_final: 0.7729 (mmm) REVERT: H 1123 ARG cc_start: 0.7831 (ttm-80) cc_final: 0.7605 (ttm-80) REVERT: H 1139 ARG cc_start: 0.7096 (ttp-170) cc_final: 0.6869 (ttp-170) REVERT: H 1173 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7112 (mm-30) REVERT: H 1275 ASN cc_start: 0.8876 (t0) cc_final: 0.8649 (t0) REVERT: H 1333 MET cc_start: 0.8918 (tpp) cc_final: 0.8617 (tpp) REVERT: I 8 GLU cc_start: 0.3858 (mm-30) cc_final: 0.3387 (mm-30) REVERT: I 30 GLU cc_start: 0.6045 (pt0) cc_final: 0.5347 (pt0) REVERT: I 140 ARG cc_start: 0.7173 (mtm180) cc_final: 0.6927 (mtm-85) REVERT: I 326 ASN cc_start: 0.8519 (m-40) cc_final: 0.8242 (m-40) REVERT: I 405 ARG cc_start: 0.8485 (mtt-85) cc_final: 0.8259 (mtp180) REVERT: I 439 LYS cc_start: 0.8082 (ttpp) cc_final: 0.7739 (ttpt) REVERT: I 466 GLU cc_start: 0.7452 (mt-10) cc_final: 0.7141 (mt-10) REVERT: I 659 GLU cc_start: 0.6953 (tp30) cc_final: 0.6751 (tp30) REVERT: I 682 ARG cc_start: 0.7900 (tpp-160) cc_final: 0.7626 (tpp-160) REVERT: I 723 LEU cc_start: 0.8613 (mp) cc_final: 0.8385 (mp) REVERT: I 752 SER cc_start: 0.8146 (p) cc_final: 0.7884 (p) REVERT: I 1025 LYS cc_start: 0.8159 (mttt) cc_final: 0.7920 (mttt) REVERT: I 1080 ASN cc_start: 0.8703 (m110) cc_final: 0.8360 (m-40) REVERT: I 1123 ARG cc_start: 0.8185 (ttm-80) cc_final: 0.7745 (ttm110) REVERT: I 1184 ASN cc_start: 0.8424 (m-40) cc_final: 0.8155 (m-40) REVERT: I 1282 ILE cc_start: 0.8317 (pt) cc_final: 0.8072 (mt) REVERT: I 1333 MET cc_start: 0.8258 (tpp) cc_final: 0.7960 (tpp) REVERT: J 171 MET cc_start: 0.8392 (mmm) cc_final: 0.7964 (mmm) REVERT: J 484 GLN cc_start: 0.8232 (mt0) cc_final: 0.7760 (mm-40) REVERT: J 511 GLU cc_start: 0.8362 (tt0) cc_final: 0.8065 (tt0) REVERT: J 582 MET cc_start: 0.8849 (mmm) cc_final: 0.8611 (mmm) REVERT: J 628 ARG cc_start: 0.7739 (ttp-170) cc_final: 0.7536 (ttm-80) REVERT: J 637 ASN cc_start: 0.8063 (m-40) cc_final: 0.7715 (m110) REVERT: J 638 MET cc_start: 0.8399 (mmm) cc_final: 0.8183 (mmm) REVERT: J 686 ARG cc_start: 0.8099 (tpt90) cc_final: 0.7849 (mmm160) REVERT: J 731 GLN cc_start: 0.8297 (pt0) cc_final: 0.8089 (pt0) REVERT: J 792 MET cc_start: 0.8025 (mmt) cc_final: 0.7655 (mmm) REVERT: J 796 ARG cc_start: 0.8507 (mmt-90) cc_final: 0.8292 (mpt180) REVERT: J 1045 ASP cc_start: 0.8043 (m-30) cc_final: 0.7770 (m-30) REVERT: J 1081 ILE cc_start: 0.8554 (pt) cc_final: 0.8308 (pt) REVERT: J 1158 GLU cc_start: 0.8311 (tt0) cc_final: 0.8106 (tt0) REVERT: J 1223 GLN cc_start: 0.6871 (tt0) cc_final: 0.6591 (tt0) REVERT: J 1283 ASP cc_start: 0.8178 (m-30) cc_final: 0.7533 (m-30) REVERT: J 1296 ASP cc_start: 0.7888 (p0) cc_final: 0.7658 (p0) REVERT: K 281 GLN cc_start: 0.7597 (tm-30) cc_final: 0.7234 (tp-100) REVERT: K 284 MET cc_start: 0.7339 (mtm) cc_final: 0.7096 (mtp) REVERT: K 342 ASP cc_start: 0.8208 (p0) cc_final: 0.7991 (p0) REVERT: K 580 GLU cc_start: 0.8103 (tt0) cc_final: 0.7691 (tt0) REVERT: K 583 ARG cc_start: 0.8356 (mtp180) cc_final: 0.8113 (mmm-85) REVERT: K 727 MET cc_start: 0.8878 (mtm) cc_final: 0.8497 (mtm) REVERT: K 772 ARG cc_start: 0.8399 (mmt-90) cc_final: 0.8140 (mmt-90) REVERT: K 856 MET cc_start: 0.7570 (ttm) cc_final: 0.7232 (mtp) REVERT: K 1006 MET cc_start: 0.8405 (mmt) cc_final: 0.8123 (mmt) REVERT: K 1063 ILE cc_start: 0.7650 (mm) cc_final: 0.7337 (mt) REVERT: K 1143 LEU cc_start: 0.8021 (mt) cc_final: 0.7586 (mt) REVERT: K 1207 THR cc_start: 0.8457 (p) cc_final: 0.8220 (m) REVERT: K 1218 ARG cc_start: 0.8840 (mmm-85) cc_final: 0.8466 (mmm160) REVERT: K 1313 ASN cc_start: 0.8105 (t0) cc_final: 0.7880 (t0) REVERT: L 1 MET cc_start: 0.6658 (tpp) cc_final: 0.6329 (tpp) REVERT: L 500 ARG cc_start: 0.8047 (tpp80) cc_final: 0.7817 (tpp80) REVERT: L 592 GLU cc_start: 0.7013 (tt0) cc_final: 0.6461 (mp0) REVERT: L 594 LEU cc_start: 0.8227 (mt) cc_final: 0.7929 (mt) REVERT: L 737 GLN cc_start: 0.7642 (mm110) cc_final: 0.7428 (mm-40) REVERT: L 771 TYR cc_start: 0.8477 (t80) cc_final: 0.8276 (t80) REVERT: L 911 ILE cc_start: 0.8453 (pt) cc_final: 0.8009 (mt) REVERT: L 921 CYS cc_start: 0.8003 (p) cc_final: 0.7785 (p) REVERT: L 1086 MET cc_start: 0.8469 (mmm) cc_final: 0.8107 (mmt) REVERT: L 1098 TYR cc_start: 0.8194 (t80) cc_final: 0.7918 (t80) REVERT: L 1106 MET cc_start: 0.8650 (mtp) cc_final: 0.8213 (mtt) REVERT: L 1177 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.8069 (p) REVERT: L 1280 LYS cc_start: 0.8613 (mttp) cc_final: 0.8394 (mmmt) REVERT: M 29 GLU cc_start: 0.7196 (mm-30) cc_final: 0.5933 (pt0) REVERT: M 30 GLU cc_start: 0.7757 (mt-10) cc_final: 0.7362 (mt-10) REVERT: M 59 ASN cc_start: 0.8202 (p0) cc_final: 0.7791 (p0) REVERT: M 172 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7762 (mm-30) REVERT: M 321 ILE cc_start: 0.8165 (mt) cc_final: 0.7653 (pt) REVERT: M 344 LEU cc_start: 0.8518 (mm) cc_final: 0.8303 (mt) REVERT: M 482 ARG cc_start: 0.8155 (ttm170) cc_final: 0.7948 (ttm170) REVERT: M 582 MET cc_start: 0.8643 (tpp) cc_final: 0.8334 (mmm) REVERT: M 612 LEU cc_start: 0.7662 (tp) cc_final: 0.7427 (tp) REVERT: M 856 MET cc_start: 0.7659 (ttm) cc_final: 0.7381 (ttm) REVERT: M 1106 MET cc_start: 0.8853 (mtp) cc_final: 0.8616 (mtp) REVERT: M 1255 ASN cc_start: 0.8943 (t0) cc_final: 0.8727 (t0) REVERT: N 63 ASP cc_start: 0.7755 (t70) cc_final: 0.7437 (t0) REVERT: O 73 THR cc_start: 0.9061 (t) cc_final: 0.8773 (m) REVERT: T 151 ARG cc_start: 0.7632 (ttt90) cc_final: 0.7323 (ttt90) REVERT: T 258 ASP cc_start: 0.7945 (m-30) cc_final: 0.7718 (m-30) REVERT: T 287 ARG cc_start: 0.8057 (ttp-170) cc_final: 0.7540 (ttp-170) REVERT: U 16 LEU cc_start: 0.8192 (mp) cc_final: 0.7854 (mp) REVERT: U 39 HIS cc_start: 0.7643 (t70) cc_final: 0.7373 (t70) REVERT: U 159 ASP cc_start: 0.7788 (t70) cc_final: 0.7382 (t0) REVERT: U 190 ASP cc_start: 0.7117 (t0) cc_final: 0.6818 (t70) REVERT: U 197 MET cc_start: 0.8806 (mtt) cc_final: 0.8289 (mtt) REVERT: U 204 MET cc_start: 0.8825 (mtp) cc_final: 0.8599 (mtp) REVERT: V 67 ASN cc_start: 0.8132 (p0) cc_final: 0.7853 (p0) REVERT: V 82 LEU cc_start: 0.8113 (mt) cc_final: 0.7827 (tt) REVERT: V 158 LEU cc_start: 0.8067 (mp) cc_final: 0.7823 (mt) REVERT: V 197 MET cc_start: 0.8597 (tpp) cc_final: 0.8327 (tpp) REVERT: V 226 ASP cc_start: 0.6247 (m-30) cc_final: 0.5961 (m-30) REVERT: W 49 ARG cc_start: 0.7353 (mtt180) cc_final: 0.7135 (mtt180) REVERT: W 99 ARG cc_start: 0.8004 (ttm-80) cc_final: 0.7681 (ttm-80) REVERT: X 1 MET cc_start: 0.6464 (mmt) cc_final: 0.5341 (mmt) REVERT: X 159 ASP cc_start: 0.4052 (t0) cc_final: 0.3637 (t0) REVERT: X 197 MET cc_start: 0.7150 (mtm) cc_final: 0.6573 (mtm) REVERT: X 274 MET cc_start: 0.8657 (mmt) cc_final: 0.8400 (mmt) REVERT: Y 60 ARG cc_start: 0.6899 (tpp-160) cc_final: 0.6520 (tpp-160) REVERT: Y 145 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7177 (mm-30) REVERT: Y 164 GLU cc_start: 0.7626 (tt0) cc_final: 0.7313 (tt0) REVERT: Y 191 GLN cc_start: 0.7233 (mt0) cc_final: 0.7013 (tt0) REVERT: Y 197 MET cc_start: 0.8704 (tpp) cc_final: 0.8408 (tpt) REVERT: Y 265 ILE cc_start: 0.8401 (mm) cc_final: 0.8075 (mt) REVERT: Y 278 LEU cc_start: 0.8649 (mp) cc_final: 0.8277 (mt) REVERT: Z 3 LEU cc_start: 0.8204 (mp) cc_final: 0.7949 (mm) REVERT: Z 28 ASP cc_start: 0.5067 (t0) cc_final: 0.4661 (m-30) REVERT: Z 139 SER cc_start: 0.8355 (p) cc_final: 0.8106 (m) outliers start: 21 outliers final: 10 residues processed: 1975 average time/residue: 0.8762 time to fit residues: 2869.7901 Evaluate side-chains 1530 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1519 time to evaluate : 7.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain L residue 505 VAL Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 1179 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 927 optimal weight: 9.9990 chunk 832 optimal weight: 5.9990 chunk 461 optimal weight: 2.9990 chunk 284 optimal weight: 3.9990 chunk 561 optimal weight: 0.9980 chunk 444 optimal weight: 8.9990 chunk 860 optimal weight: 5.9990 chunk 333 optimal weight: 5.9990 chunk 523 optimal weight: 7.9990 chunk 640 optimal weight: 7.9990 chunk 997 optimal weight: 10.0000 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 278 ASN H 388 ASN H 451 HIS H 462 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 849 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 967 HIS H1093 ASN I 462 GLN I 965 HIS I 969 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1230 ASN J 111 GLN J 514 GLN J 618 HIS J 726 ASN J1133 HIS J1364 GLN K 304 ASN K 311 ASN K 326 ASN K 694 ASN K1061 ASN K1363 GLN L 281 GLN L 336 GLN ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 884 GLN L1184 ASN M 47 ASN M 153 ASN M 432 ASN M 455 HIS M 640 HIS M1100 ASN T 79 HIS T 249 GLN W 116 GLN W 156 ASN W 249 GLN ** X 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7861 moved from start: 0.1096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 89967 Z= 0.249 Angle : 0.645 12.433 122362 Z= 0.334 Chirality : 0.045 0.191 14148 Planarity : 0.005 0.065 15735 Dihedral : 5.943 77.438 12205 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.59 % Favored : 96.35 % Rotamer: Outliers : 3.03 % Allowed : 12.14 % Favored : 84.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.32 (0.08), residues: 10969 helix: 0.24 (0.08), residues: 4297 sheet: 0.23 (0.12), residues: 1600 loop : -0.65 (0.09), residues: 5072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP G 306 HIS 0.007 0.001 HIS I 177 PHE 0.022 0.002 PHE H 191 TYR 0.020 0.002 TYR H 38 ARG 0.006 0.001 ARG M 245 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1911 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1618 time to evaluate : 7.615 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 22 ASN cc_start: 0.7701 (p0) cc_final: 0.7370 (p0) REVERT: F 25 ARG cc_start: 0.7300 (mtt180) cc_final: 0.6808 (mtt180) REVERT: F 33 ARG cc_start: 0.6799 (tpp80) cc_final: 0.6432 (mmm-85) REVERT: F 76 CYS cc_start: 0.1761 (OUTLIER) cc_final: 0.1097 (p) REVERT: G 123 ARG cc_start: 0.7293 (mtt180) cc_final: 0.6989 (mtt90) REVERT: G 401 ARG cc_start: 0.7264 (mtt-85) cc_final: 0.7057 (mtt90) REVERT: G 416 ASP cc_start: 0.7605 (t0) cc_final: 0.7134 (t0) REVERT: G 417 TRP cc_start: 0.7954 (m100) cc_final: 0.7738 (m100) REVERT: G 441 GLN cc_start: 0.6610 (mt0) cc_final: 0.6111 (mp10) REVERT: G 444 ARG cc_start: 0.6274 (ttp-110) cc_final: 0.5964 (ttp-170) REVERT: G 448 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7003 (pt0) REVERT: H 31 MET cc_start: 0.8111 (ttp) cc_final: 0.7803 (ttp) REVERT: H 110 ARG cc_start: 0.6724 (mtt90) cc_final: 0.6195 (tpt170) REVERT: H 116 VAL cc_start: 0.8589 (OUTLIER) cc_final: 0.8341 (m) REVERT: H 261 TYR cc_start: 0.8696 (m-80) cc_final: 0.8007 (m-80) REVERT: H 380 ASP cc_start: 0.7394 (t0) cc_final: 0.7012 (t70) REVERT: H 736 ARG cc_start: 0.7060 (mtt90) cc_final: 0.6574 (mtt-85) REVERT: H 789 MET cc_start: 0.8826 (tpp) cc_final: 0.8522 (tpp) REVERT: H 888 GLU cc_start: 0.8355 (mp0) cc_final: 0.8038 (mp0) REVERT: H 1006 MET cc_start: 0.8220 (mmm) cc_final: 0.7900 (mmm) REVERT: H 1085 ASP cc_start: 0.7204 (t0) cc_final: 0.6588 (t0) REVERT: H 1086 MET cc_start: 0.9095 (mmm) cc_final: 0.7723 (mmm) REVERT: H 1333 MET cc_start: 0.8984 (tpp) cc_final: 0.8641 (tpp) REVERT: I 8 GLU cc_start: 0.3463 (mm-30) cc_final: 0.3023 (mm-30) REVERT: I 30 GLU cc_start: 0.6020 (pt0) cc_final: 0.5187 (pt0) REVERT: I 165 LYS cc_start: 0.8505 (mttt) cc_final: 0.8099 (mttm) REVERT: I 326 ASN cc_start: 0.8469 (m-40) cc_final: 0.8193 (m-40) REVERT: I 405 ARG cc_start: 0.8499 (mtt-85) cc_final: 0.8278 (mtt180) REVERT: I 466 GLU cc_start: 0.7325 (mt-10) cc_final: 0.7093 (mt-10) REVERT: I 488 MET cc_start: 0.8791 (mmp) cc_final: 0.8576 (mmp) REVERT: I 659 GLU cc_start: 0.6811 (tp30) cc_final: 0.6609 (tp30) REVERT: I 1080 ASN cc_start: 0.8663 (m110) cc_final: 0.8132 (m-40) REVERT: I 1123 ARG cc_start: 0.8103 (ttm-80) cc_final: 0.7642 (ttm110) REVERT: I 1270 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.6597 (mp0) REVERT: J 484 GLN cc_start: 0.8271 (mt0) cc_final: 0.7758 (mm-40) REVERT: J 515 ASP cc_start: 0.7385 (p0) cc_final: 0.6911 (p0) REVERT: J 627 ILE cc_start: 0.7170 (mm) cc_final: 0.6804 (tt) REVERT: J 637 ASN cc_start: 0.8168 (m-40) cc_final: 0.7887 (m110) REVERT: J 731 GLN cc_start: 0.8083 (pt0) cc_final: 0.7794 (pt0) REVERT: J 796 ARG cc_start: 0.8356 (mmt-90) cc_final: 0.8046 (mpt180) REVERT: J 1081 ILE cc_start: 0.8590 (pt) cc_final: 0.8353 (pt) REVERT: J 1151 LEU cc_start: 0.7426 (OUTLIER) cc_final: 0.6948 (tp) REVERT: J 1159 ARG cc_start: 0.7087 (mmm-85) cc_final: 0.6667 (mmm160) REVERT: J 1251 ARG cc_start: 0.6897 (mtt-85) cc_final: 0.6690 (mtm-85) REVERT: J 1283 ASP cc_start: 0.7996 (m-30) cc_final: 0.7438 (m-30) REVERT: J 1296 ASP cc_start: 0.7917 (p0) cc_final: 0.7713 (p0) REVERT: K 281 GLN cc_start: 0.7678 (tm-30) cc_final: 0.7240 (tp-100) REVERT: K 580 GLU cc_start: 0.8041 (tt0) cc_final: 0.7680 (tt0) REVERT: K 614 ASP cc_start: 0.8405 (t0) cc_final: 0.8108 (t70) REVERT: K 618 HIS cc_start: 0.8005 (OUTLIER) cc_final: 0.7224 (m-70) REVERT: K 727 MET cc_start: 0.8842 (mtm) cc_final: 0.8606 (mtm) REVERT: K 745 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7216 (mm-30) REVERT: K 772 ARG cc_start: 0.8497 (mmt-90) cc_final: 0.8277 (mmt-90) REVERT: K 856 MET cc_start: 0.7378 (ttm) cc_final: 0.7161 (mtp) REVERT: K 881 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.7912 (mm) REVERT: K 1063 ILE cc_start: 0.7536 (mm) cc_final: 0.7294 (mt) REVERT: K 1143 LEU cc_start: 0.8058 (mt) cc_final: 0.7593 (mt) REVERT: K 1207 THR cc_start: 0.8393 (p) cc_final: 0.8150 (m) REVERT: K 1218 ARG cc_start: 0.8781 (mmm-85) cc_final: 0.8516 (mmm160) REVERT: K 1221 ASP cc_start: 0.8679 (t0) cc_final: 0.8447 (t70) REVERT: K 1283 ASP cc_start: 0.7834 (m-30) cc_final: 0.7424 (m-30) REVERT: K 1313 ASN cc_start: 0.8150 (t0) cc_final: 0.7846 (t0) REVERT: K 1320 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8532 (mt-10) REVERT: L 198 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7496 (mp0) REVERT: L 205 GLN cc_start: 0.7282 (tt0) cc_final: 0.7020 (tt0) REVERT: L 292 THR cc_start: 0.7869 (m) cc_final: 0.7583 (p) REVERT: L 500 ARG cc_start: 0.7728 (tpp80) cc_final: 0.7521 (tpp80) REVERT: L 594 LEU cc_start: 0.8314 (mt) cc_final: 0.8027 (mt) REVERT: L 646 VAL cc_start: 0.8205 (OUTLIER) cc_final: 0.7980 (m) REVERT: L 753 ASP cc_start: 0.6837 (p0) cc_final: 0.6598 (p0) REVERT: L 763 ASP cc_start: 0.7807 (p0) cc_final: 0.7476 (p0) REVERT: L 873 LEU cc_start: 0.7966 (tp) cc_final: 0.7643 (tp) REVERT: L 911 ILE cc_start: 0.8451 (pt) cc_final: 0.8055 (mt) REVERT: L 921 CYS cc_start: 0.7615 (p) cc_final: 0.7379 (p) REVERT: L 1082 ASN cc_start: 0.7613 (t0) cc_final: 0.7384 (t0) REVERT: L 1086 MET cc_start: 0.8253 (mmm) cc_final: 0.8033 (mmt) REVERT: L 1280 LYS cc_start: 0.8537 (mttp) cc_final: 0.8313 (mmmt) REVERT: M 30 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7240 (mt-10) REVERT: M 59 ASN cc_start: 0.8201 (p0) cc_final: 0.7866 (p0) REVERT: M 172 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7704 (mm-30) REVERT: M 261 TYR cc_start: 0.7501 (m-80) cc_final: 0.7269 (m-80) REVERT: M 321 ILE cc_start: 0.8071 (mt) cc_final: 0.7521 (pt) REVERT: M 341 ASN cc_start: 0.5433 (m-40) cc_final: 0.5216 (m-40) REVERT: M 943 TYR cc_start: 0.8341 (m-80) cc_final: 0.8117 (m-80) REVERT: M 1255 ASN cc_start: 0.8896 (t0) cc_final: 0.8684 (t0) REVERT: N 63 ASP cc_start: 0.7619 (t70) cc_final: 0.7357 (t0) REVERT: O 27 GLU cc_start: 0.6972 (mp0) cc_final: 0.6454 (mm-30) REVERT: Q 42 THR cc_start: 0.7595 (p) cc_final: 0.7198 (p) REVERT: S 28 LEU cc_start: 0.7618 (OUTLIER) cc_final: 0.7368 (mm) REVERT: T 249 GLN cc_start: 0.8670 (tt0) cc_final: 0.8425 (tt0) REVERT: T 258 ASP cc_start: 0.7937 (m-30) cc_final: 0.7683 (m-30) REVERT: T 287 ARG cc_start: 0.7983 (ttp-170) cc_final: 0.7496 (ttp-170) REVERT: U 16 LEU cc_start: 0.8144 (mp) cc_final: 0.7765 (mp) REVERT: U 39 HIS cc_start: 0.7687 (t70) cc_final: 0.7435 (t70) REVERT: U 138 VAL cc_start: 0.8827 (t) cc_final: 0.8575 (m) REVERT: U 159 ASP cc_start: 0.7849 (t70) cc_final: 0.7217 (t0) REVERT: U 171 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.7100 (mt0) REVERT: U 178 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7918 (mtt180) REVERT: U 197 MET cc_start: 0.8677 (mtm) cc_final: 0.8247 (mtt) REVERT: U 221 LYS cc_start: 0.8644 (mtpt) cc_final: 0.8356 (mtpt) REVERT: U 236 GLU cc_start: 0.7483 (tt0) cc_final: 0.7139 (mt-10) REVERT: V 67 ASN cc_start: 0.7554 (p0) cc_final: 0.7215 (p0) REVERT: V 220 ARG cc_start: 0.6559 (ttp-110) cc_final: 0.6351 (ttp80) REVERT: V 226 ASP cc_start: 0.6353 (m-30) cc_final: 0.6044 (m-30) REVERT: W 136 LYS cc_start: 0.8309 (OUTLIER) cc_final: 0.8091 (pptt) REVERT: W 140 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7190 (mm) REVERT: X 1 MET cc_start: 0.6533 (mmt) cc_final: 0.5300 (mmt) REVERT: X 159 ASP cc_start: 0.4083 (t0) cc_final: 0.3658 (t70) REVERT: X 197 MET cc_start: 0.7176 (mtm) cc_final: 0.6933 (mtm) REVERT: X 274 MET cc_start: 0.8635 (mmt) cc_final: 0.8335 (mmp) REVERT: Y 60 ARG cc_start: 0.6840 (tpp-160) cc_final: 0.6448 (tpp-160) REVERT: Y 145 GLU cc_start: 0.7247 (mm-30) cc_final: 0.7037 (mm-30) REVERT: Y 164 GLU cc_start: 0.7732 (tt0) cc_final: 0.7401 (tt0) REVERT: Y 197 MET cc_start: 0.8642 (tpp) cc_final: 0.8386 (tpp) REVERT: Y 204 MET cc_start: 0.7742 (tpp) cc_final: 0.7510 (ttp) REVERT: Y 265 ILE cc_start: 0.8376 (mm) cc_final: 0.8076 (mt) REVERT: Y 278 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.7873 (mt) REVERT: Y 292 ASP cc_start: 0.3309 (t0) cc_final: 0.3007 (t70) REVERT: Z 23 LEU cc_start: 0.7584 (tp) cc_final: 0.7338 (tp) REVERT: Z 28 ASP cc_start: 0.5162 (t0) cc_final: 0.4773 (m-30) outliers start: 293 outliers final: 204 residues processed: 1811 average time/residue: 0.8423 time to fit residues: 2564.7333 Evaluate side-chains 1707 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1490 time to evaluate : 7.678 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 134 LEU Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 641 THR Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 800 LEU Chi-restraints excluded: chain I residue 859 GLU Chi-restraints excluded: chain I residue 864 VAL Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1242 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1330 LEU Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 448 THR Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1234 SER Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 286 LEU Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 444 ASP Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 909 ASP Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 115 MET Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 845 SER Chi-restraints excluded: chain M residue 892 VAL Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 937 VAL Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1214 ILE Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 71 SER Chi-restraints excluded: chain T residue 135 VAL Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 136 LYS Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain Y residue 52 VAL Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 112 THR Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 184 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 554 optimal weight: 9.9990 chunk 309 optimal weight: 10.0000 chunk 829 optimal weight: 4.9990 chunk 678 optimal weight: 8.9990 chunk 275 optimal weight: 9.9990 chunk 998 optimal weight: 5.9990 chunk 1079 optimal weight: 9.9990 chunk 889 optimal weight: 9.9990 chunk 990 optimal weight: 9.9990 chunk 340 optimal weight: 4.9990 chunk 801 optimal weight: 0.9980 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 145 GLN G 446 GLN G 548 HIS H 49 HIS H 278 ASN H 462 GLN H 620 ASN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 462 GLN I 731 GLN I 969 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1160 ASN I1363 GLN J 618 HIS J1230 ASN K 158 HIS K 694 ASN K 737 GLN K 919 ASN K1023 GLN L 281 GLN L 640 HIS L 743 ASN ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1027 HIS L1184 ASN M 47 ASN M 541 HIS M 803 ASN M1124 HIS N 37 HIS S 37 HIS W 93 ASN W 156 ASN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7880 moved from start: 0.1372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 89967 Z= 0.298 Angle : 0.646 12.885 122362 Z= 0.331 Chirality : 0.045 0.217 14148 Planarity : 0.005 0.063 15735 Dihedral : 5.754 76.452 12200 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.18 % Favored : 95.77 % Rotamer: Outliers : 4.44 % Allowed : 13.10 % Favored : 82.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.32 (0.08), residues: 10969 helix: 0.30 (0.08), residues: 4303 sheet: 0.12 (0.12), residues: 1626 loop : -0.68 (0.09), residues: 5040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP G 514 HIS 0.010 0.001 HIS H1350 PHE 0.026 0.002 PHE K 54 TYR 0.019 0.002 TYR H 38 ARG 0.007 0.001 ARG H 405 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1930 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 1500 time to evaluate : 7.790 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 22 ASN cc_start: 0.7728 (p0) cc_final: 0.7346 (p0) REVERT: E 62 ARG cc_start: 0.7239 (ttp80) cc_final: 0.6919 (ttm170) REVERT: F 25 ARG cc_start: 0.7378 (mtt180) cc_final: 0.6969 (mtt180) REVERT: F 33 ARG cc_start: 0.6848 (tpp80) cc_final: 0.6426 (mmm-85) REVERT: F 76 CYS cc_start: 0.1493 (OUTLIER) cc_final: 0.0669 (p) REVERT: G 341 LEU cc_start: 0.6574 (OUTLIER) cc_final: 0.6344 (pt) REVERT: G 416 ASP cc_start: 0.7659 (t0) cc_final: 0.7233 (t0) REVERT: G 417 TRP cc_start: 0.7937 (m100) cc_final: 0.7732 (m100) REVERT: G 441 GLN cc_start: 0.6617 (mt0) cc_final: 0.6349 (mp10) REVERT: G 448 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7024 (pt0) REVERT: G 535 LEU cc_start: 0.8951 (mt) cc_final: 0.8660 (mp) REVERT: H 31 MET cc_start: 0.8094 (ttp) cc_final: 0.7758 (ttp) REVERT: H 110 ARG cc_start: 0.6865 (mtt90) cc_final: 0.6320 (tpt170) REVERT: H 116 VAL cc_start: 0.8658 (OUTLIER) cc_final: 0.8346 (m) REVERT: H 198 GLU cc_start: 0.7440 (mt-10) cc_final: 0.7237 (mt-10) REVERT: H 380 ASP cc_start: 0.7645 (t0) cc_final: 0.7124 (t70) REVERT: H 608 GLU cc_start: 0.7180 (mp0) cc_final: 0.6734 (mp0) REVERT: H 616 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.8178 (mp) REVERT: H 735 ASP cc_start: 0.8280 (t70) cc_final: 0.7914 (t70) REVERT: H 736 ARG cc_start: 0.6925 (mtt90) cc_final: 0.6531 (mtt90) REVERT: H 867 ASP cc_start: 0.7611 (p0) cc_final: 0.7337 (p0) REVERT: H 888 GLU cc_start: 0.8408 (mp0) cc_final: 0.8098 (mp0) REVERT: H 1006 MET cc_start: 0.8161 (mmm) cc_final: 0.7837 (mmm) REVERT: H 1085 ASP cc_start: 0.7237 (t0) cc_final: 0.6643 (t0) REVERT: H 1086 MET cc_start: 0.9060 (mmm) cc_final: 0.7720 (mmm) REVERT: H 1333 MET cc_start: 0.8973 (tpp) cc_final: 0.8657 (tpp) REVERT: I 8 GLU cc_start: 0.3598 (mm-30) cc_final: 0.2985 (mm-30) REVERT: I 30 GLU cc_start: 0.6030 (pt0) cc_final: 0.5129 (pt0) REVERT: I 140 ARG cc_start: 0.7154 (mtm-85) cc_final: 0.6773 (mtm-85) REVERT: I 165 LYS cc_start: 0.8516 (mttt) cc_final: 0.8097 (mttm) REVERT: I 276 THR cc_start: 0.8866 (p) cc_final: 0.8644 (m) REVERT: I 326 ASN cc_start: 0.8471 (m-40) cc_final: 0.8176 (m-40) REVERT: I 405 ARG cc_start: 0.8514 (mtt-85) cc_final: 0.8297 (mtt90) REVERT: I 488 MET cc_start: 0.8776 (mmp) cc_final: 0.8512 (mmp) REVERT: I 543 GLN cc_start: 0.8811 (tp40) cc_final: 0.8572 (mm110) REVERT: I 608 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7638 (mt-10) REVERT: I 659 GLU cc_start: 0.6860 (tp30) cc_final: 0.6646 (tp30) REVERT: I 1080 ASN cc_start: 0.8561 (m110) cc_final: 0.8150 (m-40) REVERT: I 1123 ARG cc_start: 0.8093 (ttm-80) cc_final: 0.7625 (ttm110) REVERT: I 1270 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.6569 (mp0) REVERT: J 362 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.8006 (pp) REVERT: J 484 GLN cc_start: 0.8282 (mt0) cc_final: 0.7713 (mm-40) REVERT: J 637 ASN cc_start: 0.8151 (m-40) cc_final: 0.7903 (m110) REVERT: J 731 GLN cc_start: 0.7930 (pt0) cc_final: 0.7521 (pt0) REVERT: J 772 ARG cc_start: 0.7772 (mmt-90) cc_final: 0.7492 (mmt90) REVERT: J 796 ARG cc_start: 0.8335 (mmt-90) cc_final: 0.8058 (mpt180) REVERT: J 814 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.6890 (mmm160) REVERT: J 1081 ILE cc_start: 0.8727 (pt) cc_final: 0.8406 (pt) REVERT: J 1151 LEU cc_start: 0.7311 (OUTLIER) cc_final: 0.6953 (tp) REVERT: J 1219 GLU cc_start: 0.8055 (tt0) cc_final: 0.7738 (tt0) REVERT: J 1223 GLN cc_start: 0.6797 (tt0) cc_final: 0.6526 (tt0) REVERT: J 1283 ASP cc_start: 0.8299 (m-30) cc_final: 0.7896 (m-30) REVERT: K 486 GLU cc_start: 0.7472 (OUTLIER) cc_final: 0.6592 (mp0) REVERT: K 488 MET cc_start: 0.8177 (mmp) cc_final: 0.7928 (mmt) REVERT: K 510 ASN cc_start: 0.8802 (t0) cc_final: 0.8357 (t0) REVERT: K 580 GLU cc_start: 0.8035 (tt0) cc_final: 0.7748 (tt0) REVERT: K 618 HIS cc_start: 0.7901 (OUTLIER) cc_final: 0.7040 (m-70) REVERT: K 727 MET cc_start: 0.8842 (mtm) cc_final: 0.8639 (mtm) REVERT: K 745 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7329 (mm-30) REVERT: K 820 MET cc_start: 0.8489 (ttm) cc_final: 0.8277 (ttp) REVERT: K 856 MET cc_start: 0.7419 (ttm) cc_final: 0.7199 (mtp) REVERT: K 881 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.7996 (mm) REVERT: K 888 GLU cc_start: 0.8078 (mp0) cc_final: 0.7764 (mp0) REVERT: K 1063 ILE cc_start: 0.7574 (mm) cc_final: 0.7321 (mt) REVERT: K 1143 LEU cc_start: 0.8029 (mt) cc_final: 0.7564 (mt) REVERT: K 1283 ASP cc_start: 0.7868 (m-30) cc_final: 0.7496 (m-30) REVERT: K 1313 ASN cc_start: 0.8172 (t0) cc_final: 0.7847 (t0) REVERT: L 144 GLU cc_start: 0.6131 (mm-30) cc_final: 0.5889 (mm-30) REVERT: L 198 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7492 (mt-10) REVERT: L 241 LYS cc_start: 0.8411 (mtmt) cc_final: 0.7887 (mptt) REVERT: L 284 MET cc_start: 0.8301 (ptm) cc_final: 0.8033 (mtm) REVERT: L 369 MET cc_start: 0.7973 (mmm) cc_final: 0.7764 (mtm) REVERT: L 594 LEU cc_start: 0.8396 (mt) cc_final: 0.8188 (mt) REVERT: L 640 HIS cc_start: 0.7876 (OUTLIER) cc_final: 0.7615 (t-170) REVERT: L 646 VAL cc_start: 0.8274 (OUTLIER) cc_final: 0.7970 (m) REVERT: L 686 ARG cc_start: 0.7580 (OUTLIER) cc_final: 0.7060 (ttt90) REVERT: L 753 ASP cc_start: 0.6954 (p0) cc_final: 0.6676 (p0) REVERT: L 763 ASP cc_start: 0.7948 (p0) cc_final: 0.7591 (p0) REVERT: L 873 LEU cc_start: 0.7988 (tp) cc_final: 0.7669 (tp) REVERT: L 911 ILE cc_start: 0.8539 (pt) cc_final: 0.8097 (mt) REVERT: L 921 CYS cc_start: 0.7529 (p) cc_final: 0.7287 (p) REVERT: L 1081 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8321 (mt) REVERT: L 1280 LYS cc_start: 0.8634 (mttp) cc_final: 0.8395 (mmmt) REVERT: M 30 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7143 (mt-10) REVERT: M 59 ASN cc_start: 0.8153 (p0) cc_final: 0.7806 (p0) REVERT: M 172 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7696 (mm-30) REVERT: M 321 ILE cc_start: 0.8051 (mt) cc_final: 0.7479 (pt) REVERT: M 1006 MET cc_start: 0.8525 (OUTLIER) cc_final: 0.8139 (mtp) REVERT: M 1255 ASN cc_start: 0.9031 (t0) cc_final: 0.8738 (t0) REVERT: M 1288 ARG cc_start: 0.6837 (OUTLIER) cc_final: 0.6061 (mtm180) REVERT: N 49 ARG cc_start: 0.7226 (mmt180) cc_final: 0.7010 (mmt180) REVERT: Q 42 THR cc_start: 0.7504 (p) cc_final: 0.7263 (p) REVERT: S 28 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7307 (mm) REVERT: T 124 LEU cc_start: 0.6719 (tp) cc_final: 0.6300 (mp) REVERT: T 249 GLN cc_start: 0.8742 (tt0) cc_final: 0.8535 (tt0) REVERT: T 258 ASP cc_start: 0.7875 (m-30) cc_final: 0.7658 (m-30) REVERT: T 287 ARG cc_start: 0.7985 (ttp-170) cc_final: 0.7561 (ttp-170) REVERT: U 39 HIS cc_start: 0.7744 (t70) cc_final: 0.7512 (t70) REVERT: U 159 ASP cc_start: 0.7727 (t70) cc_final: 0.7007 (t0) REVERT: U 171 GLN cc_start: 0.7488 (OUTLIER) cc_final: 0.7244 (mt0) REVERT: U 190 ASP cc_start: 0.6658 (OUTLIER) cc_final: 0.6259 (t70) REVERT: U 197 MET cc_start: 0.8662 (mtm) cc_final: 0.8203 (mtt) REVERT: U 236 GLU cc_start: 0.7545 (tt0) cc_final: 0.7152 (mt-10) REVERT: V 54 HIS cc_start: 0.5390 (OUTLIER) cc_final: 0.4519 (m90) REVERT: V 67 ASN cc_start: 0.7539 (p0) cc_final: 0.7076 (p0) REVERT: V 158 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7689 (mt) REVERT: V 226 ASP cc_start: 0.6315 (m-30) cc_final: 0.6057 (m-30) REVERT: W 140 LEU cc_start: 0.7610 (OUTLIER) cc_final: 0.7203 (mm) REVERT: X 1 MET cc_start: 0.6482 (mmt) cc_final: 0.5318 (mmt) REVERT: X 5 GLU cc_start: 0.8541 (mp0) cc_final: 0.8279 (mp0) REVERT: X 91 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8156 (tp) REVERT: X 159 ASP cc_start: 0.4064 (t0) cc_final: 0.3845 (t70) REVERT: X 274 MET cc_start: 0.8612 (mmt) cc_final: 0.8346 (mmp) REVERT: Y 60 ARG cc_start: 0.6894 (tpp-160) cc_final: 0.6505 (tpp-160) REVERT: Y 145 GLU cc_start: 0.7303 (mm-30) cc_final: 0.7080 (mm-30) REVERT: Y 164 GLU cc_start: 0.7742 (tt0) cc_final: 0.7381 (tt0) REVERT: Y 197 MET cc_start: 0.8620 (tpp) cc_final: 0.8412 (tpp) REVERT: Y 204 MET cc_start: 0.7791 (tpp) cc_final: 0.7530 (ttp) REVERT: Y 206 MET cc_start: 0.8059 (tpp) cc_final: 0.7480 (tpp) REVERT: Y 221 LYS cc_start: 0.6877 (mmtp) cc_final: 0.6221 (tppt) REVERT: Y 265 ILE cc_start: 0.8351 (mm) cc_final: 0.8079 (mt) REVERT: Y 278 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.7974 (mt) REVERT: Z 23 LEU cc_start: 0.7689 (tp) cc_final: 0.7413 (tp) REVERT: Z 28 ASP cc_start: 0.5015 (t0) cc_final: 0.4746 (m-30) REVERT: Z 139 SER cc_start: 0.8405 (p) cc_final: 0.8133 (m) REVERT: Z 148 ILE cc_start: 0.7934 (pt) cc_final: 0.7543 (pt) outliers start: 430 outliers final: 319 residues processed: 1806 average time/residue: 0.8590 time to fit residues: 2615.7459 Evaluate side-chains 1797 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1453 time to evaluate : 7.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain C residue 2228 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 341 LEU Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 849 GLN Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 929 THR Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1242 VAL Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 641 THR Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 800 LEU Chi-restraints excluded: chain I residue 859 GLU Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1242 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 448 THR Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1288 ARG Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 642 ARG Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1106 MET Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 446 LEU Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 640 HIS Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 686 ARG Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 909 ASP Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1147 THR Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1291 ASP Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 641 THR Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 859 GLU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 892 VAL Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 937 VAL Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1214 ILE Chi-restraints excluded: chain M residue 1288 ARG Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 26 LEU Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain S residue 71 SER Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain T residue 135 VAL Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 170 ASP Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 204 MET Chi-restraints excluded: chain Y residue 42 LYS Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 291 CYS Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 106 LEU Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 184 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 986 optimal weight: 5.9990 chunk 751 optimal weight: 0.7980 chunk 518 optimal weight: 4.9990 chunk 110 optimal weight: 5.9990 chunk 476 optimal weight: 7.9990 chunk 670 optimal weight: 0.0170 chunk 1002 optimal weight: 4.9990 chunk 1061 optimal weight: 9.9990 chunk 523 optimal weight: 8.9990 chunk 950 optimal weight: 8.9990 chunk 286 optimal weight: 10.0000 overall best weight: 3.3624 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 446 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 422 ASN I 462 GLN I 969 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 476 GLN J 618 HIS J1230 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1184 ASN M 341 ASN N 37 HIS W 156 ASN W 249 GLN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.1621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 89967 Z= 0.214 Angle : 0.581 12.006 122362 Z= 0.298 Chirality : 0.042 0.234 14148 Planarity : 0.005 0.059 15735 Dihedral : 5.457 76.324 12200 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.66 % Favored : 96.30 % Rotamer: Outliers : 4.38 % Allowed : 14.20 % Favored : 81.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.19 (0.08), residues: 10969 helix: 0.49 (0.08), residues: 4327 sheet: 0.11 (0.12), residues: 1587 loop : -0.66 (0.09), residues: 5055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G 514 HIS 0.013 0.001 HIS L 640 PHE 0.021 0.001 PHE K 50 TYR 0.019 0.001 TYR H 38 ARG 0.008 0.000 ARG M 245 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1984 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1560 time to evaluate : 7.693 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 62 ARG cc_start: 0.7225 (ttp80) cc_final: 0.6947 (ttm170) REVERT: F 25 ARG cc_start: 0.7318 (mtt180) cc_final: 0.6850 (mtt180) REVERT: F 33 ARG cc_start: 0.6801 (tpp80) cc_final: 0.6375 (mmm-85) REVERT: F 76 CYS cc_start: 0.1884 (OUTLIER) cc_final: 0.1184 (p) REVERT: G 379 LEU cc_start: 0.8192 (tp) cc_final: 0.7982 (tp) REVERT: G 416 ASP cc_start: 0.7649 (t0) cc_final: 0.7221 (t0) REVERT: G 417 TRP cc_start: 0.7915 (m100) cc_final: 0.7712 (m100) REVERT: G 441 GLN cc_start: 0.6875 (mt0) cc_final: 0.6637 (mp10) REVERT: G 448 GLU cc_start: 0.7405 (mt-10) cc_final: 0.6902 (pt0) REVERT: G 507 ARG cc_start: 0.7514 (ptt-90) cc_final: 0.7299 (ptp90) REVERT: H 31 MET cc_start: 0.8046 (ttp) cc_final: 0.7717 (ttp) REVERT: H 110 ARG cc_start: 0.6798 (mtt90) cc_final: 0.6190 (tpt170) REVERT: H 116 VAL cc_start: 0.8602 (OUTLIER) cc_final: 0.8334 (m) REVERT: H 380 ASP cc_start: 0.7669 (t0) cc_final: 0.7094 (t70) REVERT: H 608 GLU cc_start: 0.7063 (mp0) cc_final: 0.6620 (mp0) REVERT: H 616 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8180 (mp) REVERT: H 735 ASP cc_start: 0.8278 (t70) cc_final: 0.7903 (t70) REVERT: H 736 ARG cc_start: 0.6830 (mtt90) cc_final: 0.6419 (mtt90) REVERT: H 867 ASP cc_start: 0.7496 (p0) cc_final: 0.7197 (p0) REVERT: H 888 GLU cc_start: 0.8386 (mp0) cc_final: 0.8092 (mp0) REVERT: H 955 ASP cc_start: 0.8035 (m-30) cc_final: 0.7822 (m-30) REVERT: H 1006 MET cc_start: 0.8209 (mmm) cc_final: 0.7916 (mmm) REVERT: H 1085 ASP cc_start: 0.7226 (t0) cc_final: 0.6657 (t0) REVERT: H 1086 MET cc_start: 0.9024 (mmm) cc_final: 0.7659 (mmm) REVERT: H 1308 GLU cc_start: 0.6553 (mm-30) cc_final: 0.5888 (mm-30) REVERT: I 8 GLU cc_start: 0.3451 (mm-30) cc_final: 0.2954 (mm-30) REVERT: I 140 ARG cc_start: 0.7122 (mtm-85) cc_final: 0.6752 (mtm-85) REVERT: I 141 GLU cc_start: 0.6968 (OUTLIER) cc_final: 0.5348 (mp0) REVERT: I 165 LYS cc_start: 0.8512 (mttt) cc_final: 0.8061 (mttm) REVERT: I 326 ASN cc_start: 0.8385 (m-40) cc_final: 0.8106 (m-40) REVERT: I 405 ARG cc_start: 0.8529 (mtt-85) cc_final: 0.8325 (mtt90) REVERT: I 466 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7157 (mt-10) REVERT: I 543 GLN cc_start: 0.8800 (tp40) cc_final: 0.8535 (mm110) REVERT: I 659 GLU cc_start: 0.6755 (tp30) cc_final: 0.6466 (tp30) REVERT: I 1080 ASN cc_start: 0.8512 (m110) cc_final: 0.8219 (m110) REVERT: I 1123 ARG cc_start: 0.8018 (ttm-80) cc_final: 0.7512 (ttm110) REVERT: I 1148 ILE cc_start: 0.7787 (OUTLIER) cc_final: 0.7535 (mt) REVERT: I 1270 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.6491 (mp0) REVERT: I 1291 ASP cc_start: 0.8369 (m-30) cc_final: 0.8165 (m-30) REVERT: I 1350 HIS cc_start: 0.8315 (OUTLIER) cc_final: 0.7875 (t70) REVERT: J 65 TYR cc_start: 0.7530 (m-10) cc_final: 0.6955 (m-80) REVERT: J 362 LEU cc_start: 0.8274 (OUTLIER) cc_final: 0.7918 (pp) REVERT: J 484 GLN cc_start: 0.8216 (mt0) cc_final: 0.7699 (mm-40) REVERT: J 627 ILE cc_start: 0.7317 (mm) cc_final: 0.7019 (tt) REVERT: J 637 ASN cc_start: 0.8113 (m-40) cc_final: 0.7829 (m110) REVERT: J 772 ARG cc_start: 0.7744 (mmt-90) cc_final: 0.7474 (mmt90) REVERT: J 814 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.6710 (mmm160) REVERT: J 1081 ILE cc_start: 0.8663 (pt) cc_final: 0.8341 (pt) REVERT: J 1151 LEU cc_start: 0.7201 (OUTLIER) cc_final: 0.6836 (tp) REVERT: J 1173 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7538 (mm-30) REVERT: J 1219 GLU cc_start: 0.8024 (tt0) cc_final: 0.7701 (tt0) REVERT: J 1283 ASP cc_start: 0.8355 (m-30) cc_final: 0.7978 (m-30) REVERT: K 54 PHE cc_start: 0.7155 (OUTLIER) cc_final: 0.6791 (p90) REVERT: K 355 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.7667 (mt) REVERT: K 486 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.6558 (mp0) REVERT: K 510 ASN cc_start: 0.8797 (t0) cc_final: 0.8349 (t0) REVERT: K 580 GLU cc_start: 0.7974 (tt0) cc_final: 0.7662 (tt0) REVERT: K 614 ASP cc_start: 0.8447 (t0) cc_final: 0.8204 (t0) REVERT: K 618 HIS cc_start: 0.7800 (OUTLIER) cc_final: 0.6926 (m-70) REVERT: K 881 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.7938 (mm) REVERT: K 888 GLU cc_start: 0.8092 (mp0) cc_final: 0.7856 (mp0) REVERT: K 1006 MET cc_start: 0.8547 (mmt) cc_final: 0.8009 (mmt) REVERT: K 1046 MET cc_start: 0.8496 (mmm) cc_final: 0.8293 (mmm) REVERT: K 1063 ILE cc_start: 0.7569 (mm) cc_final: 0.7249 (mt) REVERT: K 1283 ASP cc_start: 0.7897 (m-30) cc_final: 0.7549 (m-30) REVERT: K 1313 ASN cc_start: 0.8155 (t0) cc_final: 0.7836 (t0) REVERT: K 1320 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8511 (mt-10) REVERT: L 198 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7412 (mp0) REVERT: L 241 LYS cc_start: 0.8408 (mtmt) cc_final: 0.7887 (mptt) REVERT: L 646 VAL cc_start: 0.8196 (OUTLIER) cc_final: 0.7924 (m) REVERT: L 753 ASP cc_start: 0.6839 (p0) cc_final: 0.6581 (p0) REVERT: L 873 LEU cc_start: 0.7939 (tp) cc_final: 0.7611 (tp) REVERT: L 874 GLN cc_start: 0.7831 (tt0) cc_final: 0.7591 (tt0) REVERT: L 1024 THR cc_start: 0.8139 (p) cc_final: 0.7851 (p) REVERT: L 1081 ILE cc_start: 0.8735 (OUTLIER) cc_final: 0.8516 (mt) REVERT: L 1246 THR cc_start: 0.8468 (OUTLIER) cc_final: 0.8164 (m) REVERT: L 1280 LYS cc_start: 0.8606 (mttp) cc_final: 0.8357 (mmmt) REVERT: M 30 GLU cc_start: 0.7486 (mt-10) cc_final: 0.7054 (mt-10) REVERT: M 59 ASN cc_start: 0.8167 (p0) cc_final: 0.7813 (p0) REVERT: M 60 ARG cc_start: 0.6358 (OUTLIER) cc_final: 0.2832 (mtt180) REVERT: M 417 ASN cc_start: 0.7201 (p0) cc_final: 0.6712 (p0) REVERT: M 739 LEU cc_start: 0.7436 (OUTLIER) cc_final: 0.6922 (mt) REVERT: M 792 MET cc_start: 0.8394 (mmm) cc_final: 0.8038 (mmm) REVERT: M 942 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.8579 (m-80) REVERT: M 1006 MET cc_start: 0.8518 (OUTLIER) cc_final: 0.8209 (mtp) REVERT: M 1255 ASN cc_start: 0.8992 (t0) cc_final: 0.8701 (t0) REVERT: O 27 GLU cc_start: 0.6971 (mp0) cc_final: 0.6562 (mm-30) REVERT: O 57 LYS cc_start: 0.7441 (mttt) cc_final: 0.7155 (mttt) REVERT: P 56 ASP cc_start: 0.7299 (t70) cc_final: 0.7055 (t70) REVERT: Q 42 THR cc_start: 0.7482 (p) cc_final: 0.7211 (p) REVERT: S 28 LEU cc_start: 0.7538 (OUTLIER) cc_final: 0.7306 (mm) REVERT: T 171 MET cc_start: 0.8096 (mtp) cc_final: 0.7744 (mtp) REVERT: T 258 ASP cc_start: 0.7867 (m-30) cc_final: 0.7644 (m-30) REVERT: U 159 ASP cc_start: 0.7724 (t70) cc_final: 0.7034 (t0) REVERT: U 160 ARG cc_start: 0.8147 (mmm-85) cc_final: 0.7864 (mtp180) REVERT: U 171 GLN cc_start: 0.7452 (OUTLIER) cc_final: 0.7065 (mt0) REVERT: U 178 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7918 (mtt180) REVERT: U 190 ASP cc_start: 0.6617 (OUTLIER) cc_final: 0.6253 (t70) REVERT: U 197 MET cc_start: 0.8712 (mtm) cc_final: 0.8313 (mtt) REVERT: U 236 GLU cc_start: 0.7578 (tt0) cc_final: 0.7163 (mt-10) REVERT: V 36 GLN cc_start: 0.8089 (OUTLIER) cc_final: 0.7421 (pp30) REVERT: V 54 HIS cc_start: 0.5368 (OUTLIER) cc_final: 0.4395 (m90) REVERT: V 158 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7663 (mt) REVERT: W 140 LEU cc_start: 0.7586 (OUTLIER) cc_final: 0.7255 (mm) REVERT: X 1 MET cc_start: 0.6465 (mmt) cc_final: 0.5307 (mmt) REVERT: X 197 MET cc_start: 0.7290 (mtm) cc_final: 0.6893 (mtm) REVERT: X 274 MET cc_start: 0.8615 (mmt) cc_final: 0.8289 (mmp) REVERT: Y 60 ARG cc_start: 0.6924 (tpp-160) cc_final: 0.6521 (tpp-160) REVERT: Y 73 MET cc_start: 0.8307 (ttm) cc_final: 0.8035 (ttt) REVERT: Y 145 GLU cc_start: 0.7272 (mm-30) cc_final: 0.6923 (mm-30) REVERT: Y 164 GLU cc_start: 0.7670 (tt0) cc_final: 0.7327 (tt0) REVERT: Y 265 ILE cc_start: 0.8316 (mm) cc_final: 0.8040 (mt) REVERT: Y 278 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.7905 (mt) REVERT: Z 23 LEU cc_start: 0.7659 (tp) cc_final: 0.7383 (tp) REVERT: Z 28 ASP cc_start: 0.5220 (t0) cc_final: 0.4966 (m-30) REVERT: Z 32 GLU cc_start: 0.6191 (OUTLIER) cc_final: 0.5534 (mm-30) REVERT: Z 119 ARG cc_start: 0.6827 (mpp80) cc_final: 0.6323 (mmm160) REVERT: Z 148 ILE cc_start: 0.8085 (pt) cc_final: 0.7614 (pt) outliers start: 424 outliers final: 317 residues processed: 1844 average time/residue: 0.8547 time to fit residues: 2662.3455 Evaluate side-chains 1822 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1473 time to evaluate : 7.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain C residue 2228 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 113 THR Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 428 LEU Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 153 ASN Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 404 ASP Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 448 THR Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1148 ILE Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1350 HIS Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 54 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 272 VAL Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 909 ASP Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1081 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 115 MET Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 859 GLU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 937 VAL Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 190 ASP Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 262 SER Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Y residue 305 LYS Chi-restraints excluded: chain Z residue 32 GLU Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 118 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 883 optimal weight: 9.9990 chunk 602 optimal weight: 10.0000 chunk 15 optimal weight: 4.9990 chunk 790 optimal weight: 5.9990 chunk 437 optimal weight: 1.9990 chunk 905 optimal weight: 0.7980 chunk 733 optimal weight: 9.9990 chunk 1 optimal weight: 20.0000 chunk 541 optimal weight: 5.9990 chunk 952 optimal weight: 8.9990 chunk 267 optimal weight: 5.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 446 GLN H 462 GLN H 620 ASN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 737 GLN ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 618 HIS J1230 ASN J1264 GLN K 311 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 422 ASN L 543 GLN L 640 HIS ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1184 ASN M 919 ASN M1191 ASN N 37 HIS V 14 HIS W 156 ASN W 249 GLN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7865 moved from start: 0.1760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 89967 Z= 0.240 Angle : 0.589 12.340 122362 Z= 0.301 Chirality : 0.043 0.247 14148 Planarity : 0.005 0.055 15735 Dihedral : 5.378 75.630 12200 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.04 % Favored : 95.92 % Rotamer: Outliers : 5.01 % Allowed : 14.43 % Favored : 80.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.14 (0.08), residues: 10969 helix: 0.55 (0.08), residues: 4306 sheet: 0.06 (0.12), residues: 1621 loop : -0.63 (0.09), residues: 5042 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 514 HIS 0.007 0.001 HIS H1350 PHE 0.022 0.002 PHE H 191 TYR 0.017 0.001 TYR H 38 ARG 0.008 0.000 ARG M 245 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1987 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 485 poor density : 1502 time to evaluate : 7.783 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: E 22 ASN cc_start: 0.7647 (p0) cc_final: 0.7406 (p0) REVERT: E 62 ARG cc_start: 0.7251 (ttp80) cc_final: 0.7007 (ttm170) REVERT: F 33 ARG cc_start: 0.6821 (tpp80) cc_final: 0.6569 (mmm-85) REVERT: F 76 CYS cc_start: 0.1513 (OUTLIER) cc_final: 0.0695 (p) REVERT: G 416 ASP cc_start: 0.7640 (t0) cc_final: 0.7105 (t0) REVERT: G 448 GLU cc_start: 0.7381 (mt-10) cc_final: 0.6894 (pt0) REVERT: G 507 ARG cc_start: 0.7564 (ptt-90) cc_final: 0.7332 (ptp90) REVERT: H 31 MET cc_start: 0.8080 (ttp) cc_final: 0.7728 (ttp) REVERT: H 110 ARG cc_start: 0.6765 (mtt90) cc_final: 0.6094 (tpt170) REVERT: H 116 VAL cc_start: 0.8584 (OUTLIER) cc_final: 0.8302 (m) REVERT: H 269 ILE cc_start: 0.7918 (mm) cc_final: 0.7713 (mt) REVERT: H 284 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.7051 (mpt) REVERT: H 380 ASP cc_start: 0.7660 (t0) cc_final: 0.7106 (t70) REVERT: H 502 ARG cc_start: 0.5683 (OUTLIER) cc_final: 0.4073 (ptp-170) REVERT: H 555 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.8183 (mtt180) REVERT: H 608 GLU cc_start: 0.7039 (mp0) cc_final: 0.6686 (mp0) REVERT: H 616 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8099 (mp) REVERT: H 736 ARG cc_start: 0.6837 (mtt90) cc_final: 0.6359 (mtt90) REVERT: H 867 ASP cc_start: 0.7477 (p0) cc_final: 0.7166 (p0) REVERT: H 888 GLU cc_start: 0.8436 (mp0) cc_final: 0.8122 (mp0) REVERT: H 955 ASP cc_start: 0.8051 (m-30) cc_final: 0.7831 (m-30) REVERT: H 1006 MET cc_start: 0.8151 (mmm) cc_final: 0.7849 (mmm) REVERT: H 1085 ASP cc_start: 0.7219 (t0) cc_final: 0.6668 (t0) REVERT: H 1086 MET cc_start: 0.9066 (mmm) cc_final: 0.7650 (mmm) REVERT: H 1308 GLU cc_start: 0.6453 (mm-30) cc_final: 0.5778 (mt-10) REVERT: H 1320 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7425 (mt-10) REVERT: I 8 GLU cc_start: 0.3473 (mm-30) cc_final: 0.2994 (mm-30) REVERT: I 141 GLU cc_start: 0.7005 (OUTLIER) cc_final: 0.5436 (mp0) REVERT: I 165 LYS cc_start: 0.8523 (mttt) cc_final: 0.8070 (mttm) REVERT: I 295 THR cc_start: 0.8803 (OUTLIER) cc_final: 0.8586 (p) REVERT: I 326 ASN cc_start: 0.8387 (m-40) cc_final: 0.8090 (m-40) REVERT: I 466 GLU cc_start: 0.7554 (mt-10) cc_final: 0.7264 (mt-10) REVERT: I 543 GLN cc_start: 0.8809 (tp40) cc_final: 0.8570 (mm110) REVERT: I 620 ASN cc_start: 0.7429 (OUTLIER) cc_final: 0.6803 (m-40) REVERT: I 659 GLU cc_start: 0.6752 (tp30) cc_final: 0.6446 (tp30) REVERT: I 811 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8588 (mp) REVERT: I 1080 ASN cc_start: 0.8541 (m110) cc_final: 0.8221 (m110) REVERT: I 1123 ARG cc_start: 0.8021 (ttm-80) cc_final: 0.7497 (ttm110) REVERT: I 1148 ILE cc_start: 0.7783 (OUTLIER) cc_final: 0.7531 (mt) REVERT: I 1270 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: I 1319 GLN cc_start: 0.8845 (OUTLIER) cc_final: 0.8487 (mm110) REVERT: J 65 TYR cc_start: 0.7621 (m-10) cc_final: 0.7049 (m-80) REVERT: J 171 MET cc_start: 0.8442 (mmm) cc_final: 0.8143 (mmm) REVERT: J 362 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7762 (pp) REVERT: J 484 GLN cc_start: 0.8225 (mt0) cc_final: 0.7689 (mm-40) REVERT: J 627 ILE cc_start: 0.7314 (mm) cc_final: 0.7012 (tt) REVERT: J 637 ASN cc_start: 0.8141 (m-40) cc_final: 0.7827 (m110) REVERT: J 786 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8152 (mt) REVERT: J 814 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.6747 (mmm160) REVERT: J 1081 ILE cc_start: 0.8681 (pt) cc_final: 0.8407 (pt) REVERT: J 1151 LEU cc_start: 0.7193 (OUTLIER) cc_final: 0.6829 (tp) REVERT: J 1159 ARG cc_start: 0.6971 (mmm-85) cc_final: 0.6566 (mmm160) REVERT: J 1219 GLU cc_start: 0.8044 (tt0) cc_final: 0.7772 (tt0) REVERT: J 1223 GLN cc_start: 0.7028 (tt0) cc_final: 0.6735 (tt0) REVERT: J 1283 ASP cc_start: 0.8373 (m-30) cc_final: 0.7950 (m-30) REVERT: K 54 PHE cc_start: 0.7300 (OUTLIER) cc_final: 0.7043 (p90) REVERT: K 369 MET cc_start: 0.7460 (mmm) cc_final: 0.7080 (mmp) REVERT: K 486 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.7022 (mm-30) REVERT: K 510 ASN cc_start: 0.8798 (t0) cc_final: 0.8352 (t0) REVERT: K 579 MET cc_start: 0.9096 (mtm) cc_final: 0.8866 (mtp) REVERT: K 580 GLU cc_start: 0.7960 (tt0) cc_final: 0.7672 (tt0) REVERT: K 614 ASP cc_start: 0.8437 (t0) cc_final: 0.8205 (t0) REVERT: K 618 HIS cc_start: 0.7788 (OUTLIER) cc_final: 0.6917 (m-70) REVERT: K 695 ASN cc_start: 0.7633 (t0) cc_final: 0.7316 (t0) REVERT: K 881 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.7946 (mm) REVERT: K 1006 MET cc_start: 0.8559 (mmt) cc_final: 0.8008 (mmt) REVERT: K 1046 MET cc_start: 0.8481 (mmm) cc_final: 0.8264 (mmm) REVERT: K 1063 ILE cc_start: 0.7592 (mm) cc_final: 0.7260 (mt) REVERT: K 1219 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.8133 (pt0) REVERT: K 1283 ASP cc_start: 0.7914 (m-30) cc_final: 0.7545 (m-30) REVERT: K 1313 ASN cc_start: 0.8165 (t0) cc_final: 0.7860 (t0) REVERT: L 198 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7350 (mp0) REVERT: L 241 LYS cc_start: 0.8413 (mtmt) cc_final: 0.7875 (mptt) REVERT: L 640 HIS cc_start: 0.7828 (OUTLIER) cc_final: 0.7587 (t-170) REVERT: L 646 VAL cc_start: 0.8235 (OUTLIER) cc_final: 0.7909 (m) REVERT: L 686 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7232 (ttt90) REVERT: L 862 GLU cc_start: 0.6942 (OUTLIER) cc_final: 0.6185 (tp30) REVERT: L 921 CYS cc_start: 0.7798 (p) cc_final: 0.7383 (p) REVERT: L 1024 THR cc_start: 0.8105 (p) cc_final: 0.7778 (p) REVERT: L 1156 MET cc_start: 0.8080 (mtp) cc_final: 0.7388 (mtp) REVERT: L 1280 LYS cc_start: 0.8594 (mttp) cc_final: 0.8362 (mmmt) REVERT: M 30 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7046 (mt-10) REVERT: M 59 ASN cc_start: 0.8176 (p0) cc_final: 0.7815 (p0) REVERT: M 60 ARG cc_start: 0.6370 (OUTLIER) cc_final: 0.3065 (mtt180) REVERT: M 322 LEU cc_start: 0.7812 (OUTLIER) cc_final: 0.7593 (tt) REVERT: M 417 ASN cc_start: 0.7161 (p0) cc_final: 0.6645 (p0) REVERT: M 739 LEU cc_start: 0.7435 (OUTLIER) cc_final: 0.6944 (mt) REVERT: M 792 MET cc_start: 0.8382 (mmm) cc_final: 0.8000 (mmm) REVERT: M 942 PHE cc_start: 0.8934 (OUTLIER) cc_final: 0.8589 (m-80) REVERT: M 1006 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.8169 (mtp) REVERT: M 1255 ASN cc_start: 0.9012 (t0) cc_final: 0.8717 (t0) REVERT: O 27 GLU cc_start: 0.6957 (mp0) cc_final: 0.6550 (mm-30) REVERT: O 57 LYS cc_start: 0.7436 (mttt) cc_final: 0.7160 (mttt) REVERT: P 56 ASP cc_start: 0.7261 (t70) cc_final: 0.7052 (t70) REVERT: Q 42 THR cc_start: 0.7485 (p) cc_final: 0.7225 (p) REVERT: R 44 LEU cc_start: 0.7557 (OUTLIER) cc_final: 0.6592 (mp) REVERT: S 28 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7298 (mm) REVERT: T 258 ASP cc_start: 0.7785 (m-30) cc_final: 0.7574 (m-30) REVERT: U 83 LEU cc_start: 0.8220 (OUTLIER) cc_final: 0.7912 (mt) REVERT: U 159 ASP cc_start: 0.7731 (t70) cc_final: 0.7050 (t0) REVERT: U 160 ARG cc_start: 0.8160 (mmm-85) cc_final: 0.7883 (mtp180) REVERT: U 171 GLN cc_start: 0.7383 (OUTLIER) cc_final: 0.7004 (mt0) REVERT: U 178 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7942 (mtt180) REVERT: U 197 MET cc_start: 0.8663 (mtm) cc_final: 0.8270 (mtt) REVERT: U 226 ASP cc_start: 0.6774 (t0) cc_final: 0.6044 (m-30) REVERT: V 36 GLN cc_start: 0.8131 (OUTLIER) cc_final: 0.7440 (pp30) REVERT: V 54 HIS cc_start: 0.5060 (OUTLIER) cc_final: 0.4203 (m90) REVERT: V 158 LEU cc_start: 0.7891 (OUTLIER) cc_final: 0.7626 (mt) REVERT: W 140 LEU cc_start: 0.7570 (OUTLIER) cc_final: 0.7236 (mm) REVERT: X 1 MET cc_start: 0.6478 (mmt) cc_final: 0.5289 (mmt) REVERT: X 91 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.8119 (tp) REVERT: X 197 MET cc_start: 0.7288 (mtm) cc_final: 0.6889 (mtm) REVERT: X 274 MET cc_start: 0.8604 (mmt) cc_final: 0.8291 (mmp) REVERT: Y 60 ARG cc_start: 0.6912 (tpp-160) cc_final: 0.6494 (tpp-160) REVERT: Y 145 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6929 (mm-30) REVERT: Y 164 GLU cc_start: 0.7673 (tt0) cc_final: 0.7341 (tt0) REVERT: Y 236 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7639 (tt0) REVERT: Y 265 ILE cc_start: 0.8330 (mm) cc_final: 0.8065 (mt) REVERT: Y 278 LEU cc_start: 0.8324 (OUTLIER) cc_final: 0.7917 (mt) REVERT: Z 23 LEU cc_start: 0.7661 (tp) cc_final: 0.7398 (tp) REVERT: Z 28 ASP cc_start: 0.5283 (t0) cc_final: 0.5049 (m-30) REVERT: Z 32 GLU cc_start: 0.6235 (OUTLIER) cc_final: 0.5590 (mm-30) REVERT: Z 119 ARG cc_start: 0.6771 (mpp80) cc_final: 0.6275 (mmm160) REVERT: Z 148 ILE cc_start: 0.8037 (pt) cc_final: 0.7624 (pt) REVERT: Z 209 LEU cc_start: 0.6948 (OUTLIER) cc_final: 0.6360 (tt) outliers start: 485 outliers final: 372 residues processed: 1849 average time/residue: 0.8455 time to fit residues: 2642.3661 Evaluate side-chains 1884 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 1467 time to evaluate : 7.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain C residue 2228 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 113 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 929 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1077 VAL Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 404 ASP Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 811 LEU Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 954 ASP Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1148 ILE Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1319 GLN Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 285 SER Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 292 THR Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 54 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 693 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1106 MET Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1219 GLU Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 446 LEU Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 640 HIS Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 686 ARG Chi-restraints excluded: chain L residue 687 ILE Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 322 LEU Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 937 VAL Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 26 LEU Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 71 SER Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 170 ASP Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 124 LEU Chi-restraints excluded: chain U residue 125 LEU Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 164 GLU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 231 LEU Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 262 SER Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 236 GLU Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Y residue 305 LYS Chi-restraints excluded: chain Z residue 32 GLU Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 184 LEU Chi-restraints excluded: chain Z residue 209 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 357 optimal weight: 10.0000 chunk 955 optimal weight: 5.9990 chunk 209 optimal weight: 5.9990 chunk 623 optimal weight: 4.9990 chunk 262 optimal weight: 5.9990 chunk 1062 optimal weight: 10.0000 chunk 881 optimal weight: 7.9990 chunk 491 optimal weight: 10.0000 chunk 88 optimal weight: 6.9990 chunk 351 optimal weight: 5.9990 chunk 557 optimal weight: 10.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 548 HIS H 462 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 649 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1230 ASN K 417 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 874 GLN M 341 ASN M 350 HIS M 969 HIS N 37 HIS Q 20 HIS W 156 ASN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 170 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.1813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 89967 Z= 0.318 Angle : 0.636 12.975 122362 Z= 0.324 Chirality : 0.045 0.222 14148 Planarity : 0.005 0.060 15735 Dihedral : 5.507 76.074 12200 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.19 % Favored : 95.75 % Rotamer: Outliers : 5.51 % Allowed : 14.71 % Favored : 79.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.28 (0.08), residues: 10969 helix: 0.42 (0.08), residues: 4302 sheet: -0.01 (0.12), residues: 1605 loop : -0.69 (0.09), residues: 5062 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP G 514 HIS 0.029 0.001 HIS L 640 PHE 0.026 0.002 PHE K 54 TYR 0.022 0.002 TYR T 172 ARG 0.008 0.001 ARG Y 62 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2029 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 1495 time to evaluate : 7.671 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 22 ASN cc_start: 0.7765 (p0) cc_final: 0.7297 (p0) REVERT: E 62 ARG cc_start: 0.7386 (ttp80) cc_final: 0.7065 (ttm170) REVERT: F 33 ARG cc_start: 0.6915 (tpp80) cc_final: 0.6659 (mmm-85) REVERT: F 76 CYS cc_start: 0.1607 (OUTLIER) cc_final: 0.0782 (p) REVERT: G 124 MET cc_start: 0.8887 (mtm) cc_final: 0.8616 (mtm) REVERT: G 141 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7988 (tt) REVERT: G 416 ASP cc_start: 0.7645 (t0) cc_final: 0.7176 (t0) REVERT: G 432 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8574 (mp) REVERT: G 442 ARG cc_start: 0.6883 (mtm110) cc_final: 0.6636 (mtm-85) REVERT: G 448 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7013 (pt0) REVERT: G 507 ARG cc_start: 0.7591 (ptt-90) cc_final: 0.7341 (ptp90) REVERT: G 520 VAL cc_start: 0.8772 (p) cc_final: 0.8360 (t) REVERT: H 31 MET cc_start: 0.8103 (ttp) cc_final: 0.7731 (ttp) REVERT: H 110 ARG cc_start: 0.6790 (mtt90) cc_final: 0.6121 (tpt170) REVERT: H 116 VAL cc_start: 0.8656 (OUTLIER) cc_final: 0.8374 (m) REVERT: H 284 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.7000 (mpt) REVERT: H 502 ARG cc_start: 0.5757 (OUTLIER) cc_final: 0.4114 (ptp-170) REVERT: H 555 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.8147 (mtt180) REVERT: H 616 LEU cc_start: 0.8441 (OUTLIER) cc_final: 0.8154 (mp) REVERT: H 736 ARG cc_start: 0.6755 (mtt90) cc_final: 0.6373 (mtt90) REVERT: H 867 ASP cc_start: 0.7522 (p0) cc_final: 0.7248 (p0) REVERT: H 874 GLN cc_start: 0.7725 (mm-40) cc_final: 0.7123 (mm-40) REVERT: H 888 GLU cc_start: 0.8439 (mp0) cc_final: 0.8160 (mp0) REVERT: H 1006 MET cc_start: 0.8173 (mmm) cc_final: 0.7845 (mmm) REVERT: H 1085 ASP cc_start: 0.7181 (t0) cc_final: 0.6609 (t0) REVERT: H 1308 GLU cc_start: 0.6456 (mm-30) cc_final: 0.5743 (mt-10) REVERT: H 1320 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7450 (mt-10) REVERT: I 8 GLU cc_start: 0.3534 (mm-30) cc_final: 0.3072 (mm-30) REVERT: I 141 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.5704 (mp0) REVERT: I 165 LYS cc_start: 0.8524 (mttt) cc_final: 0.8081 (mttm) REVERT: I 295 THR cc_start: 0.8827 (OUTLIER) cc_final: 0.8587 (p) REVERT: I 326 ASN cc_start: 0.8434 (m-40) cc_final: 0.7940 (m-40) REVERT: I 466 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7259 (mt-10) REVERT: I 477 ARG cc_start: 0.8463 (ptp-170) cc_final: 0.8048 (ptp90) REVERT: I 543 GLN cc_start: 0.8908 (tp40) cc_final: 0.8638 (mm110) REVERT: I 620 ASN cc_start: 0.7432 (OUTLIER) cc_final: 0.6812 (m-40) REVERT: I 659 GLU cc_start: 0.6846 (tp30) cc_final: 0.6582 (tp30) REVERT: I 1022 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8467 (mt) REVERT: I 1080 ASN cc_start: 0.8582 (m110) cc_final: 0.8277 (m110) REVERT: I 1123 ARG cc_start: 0.8082 (ttm-80) cc_final: 0.7547 (ttm110) REVERT: I 1270 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.6351 (mp0) REVERT: I 1319 GLN cc_start: 0.8879 (OUTLIER) cc_final: 0.8532 (mm110) REVERT: J 65 TYR cc_start: 0.7672 (m-10) cc_final: 0.7061 (m-80) REVERT: J 171 MET cc_start: 0.8459 (mmm) cc_final: 0.8166 (mmm) REVERT: J 362 LEU cc_start: 0.8175 (OUTLIER) cc_final: 0.7818 (pp) REVERT: J 484 GLN cc_start: 0.8241 (mt0) cc_final: 0.7672 (mm-40) REVERT: J 627 ILE cc_start: 0.7335 (mm) cc_final: 0.7019 (tt) REVERT: J 637 ASN cc_start: 0.8106 (m-40) cc_final: 0.7825 (m110) REVERT: J 725 ARG cc_start: 0.8115 (ttp-110) cc_final: 0.7904 (ttp80) REVERT: J 786 LEU cc_start: 0.8563 (OUTLIER) cc_final: 0.8143 (mt) REVERT: J 814 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.6629 (mmm160) REVERT: J 1081 ILE cc_start: 0.8698 (pt) cc_final: 0.8434 (pt) REVERT: J 1151 LEU cc_start: 0.7284 (OUTLIER) cc_final: 0.6954 (tp) REVERT: J 1159 ARG cc_start: 0.6962 (mmm-85) cc_final: 0.6556 (mmm160) REVERT: J 1219 GLU cc_start: 0.8074 (tt0) cc_final: 0.7773 (tt0) REVERT: J 1223 GLN cc_start: 0.6891 (tt0) cc_final: 0.6590 (tp40) REVERT: J 1283 ASP cc_start: 0.8456 (m-30) cc_final: 0.8017 (m-30) REVERT: K 54 PHE cc_start: 0.7602 (OUTLIER) cc_final: 0.7247 (p90) REVERT: K 56 THR cc_start: 0.8746 (m) cc_final: 0.7971 (p) REVERT: K 204 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.8325 (ptt90) REVERT: K 475 MET cc_start: 0.8727 (OUTLIER) cc_final: 0.8137 (mmm) REVERT: K 486 GLU cc_start: 0.7482 (OUTLIER) cc_final: 0.7071 (mm-30) REVERT: K 510 ASN cc_start: 0.8791 (t0) cc_final: 0.8359 (t0) REVERT: K 580 GLU cc_start: 0.8002 (tt0) cc_final: 0.7692 (tt0) REVERT: K 618 HIS cc_start: 0.7818 (OUTLIER) cc_final: 0.6937 (m-70) REVERT: K 881 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.7956 (mm) REVERT: K 1006 MET cc_start: 0.8577 (mmt) cc_final: 0.8056 (mmt) REVERT: K 1063 ILE cc_start: 0.7704 (mm) cc_final: 0.7363 (mt) REVERT: K 1283 ASP cc_start: 0.7901 (m-30) cc_final: 0.7541 (m-30) REVERT: K 1313 ASN cc_start: 0.8218 (t0) cc_final: 0.7892 (t0) REVERT: K 1334 GLU cc_start: 0.8125 (tt0) cc_final: 0.7838 (tt0) REVERT: L 198 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7340 (mp0) REVERT: L 241 LYS cc_start: 0.8427 (mtmt) cc_final: 0.7868 (mptt) REVERT: L 364 GLU cc_start: 0.4688 (OUTLIER) cc_final: 0.4337 (pm20) REVERT: L 646 VAL cc_start: 0.8207 (OUTLIER) cc_final: 0.7821 (m) REVERT: L 686 ARG cc_start: 0.7836 (OUTLIER) cc_final: 0.7279 (ttt90) REVERT: L 862 GLU cc_start: 0.6981 (OUTLIER) cc_final: 0.6212 (tp30) REVERT: L 921 CYS cc_start: 0.8115 (p) cc_final: 0.7608 (p) REVERT: L 1024 THR cc_start: 0.8138 (p) cc_final: 0.7836 (p) REVERT: L 1246 THR cc_start: 0.8497 (OUTLIER) cc_final: 0.8180 (m) REVERT: L 1280 LYS cc_start: 0.8623 (mttp) cc_final: 0.8404 (mmmt) REVERT: M 30 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7094 (mt-10) REVERT: M 59 ASN cc_start: 0.8177 (p0) cc_final: 0.7833 (p0) REVERT: M 60 ARG cc_start: 0.6391 (OUTLIER) cc_final: 0.3372 (mtt180) REVERT: M 142 THR cc_start: 0.6876 (OUTLIER) cc_final: 0.6481 (t) REVERT: M 209 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7064 (mtp85) REVERT: M 245 ARG cc_start: 0.7361 (mtt-85) cc_final: 0.7068 (mtt-85) REVERT: M 332 LEU cc_start: 0.8318 (tt) cc_final: 0.8061 (tt) REVERT: M 417 ASN cc_start: 0.7238 (p0) cc_final: 0.6705 (p0) REVERT: M 475 MET cc_start: 0.8375 (mmm) cc_final: 0.7446 (mtm) REVERT: M 739 LEU cc_start: 0.7476 (OUTLIER) cc_final: 0.6938 (mt) REVERT: M 942 PHE cc_start: 0.9115 (OUTLIER) cc_final: 0.8814 (m-80) REVERT: M 1006 MET cc_start: 0.8540 (OUTLIER) cc_final: 0.8161 (mtp) REVERT: M 1068 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7759 (mm-30) REVERT: M 1151 LEU cc_start: 0.8360 (mm) cc_final: 0.8130 (mm) REVERT: M 1255 ASN cc_start: 0.9039 (t0) cc_final: 0.8742 (t0) REVERT: N 49 ARG cc_start: 0.7206 (mmt180) cc_final: 0.6977 (mmt180) REVERT: Q 42 THR cc_start: 0.7560 (p) cc_final: 0.7328 (p) REVERT: R 43 MET cc_start: 0.6633 (mmm) cc_final: 0.6403 (mmm) REVERT: R 44 LEU cc_start: 0.7598 (OUTLIER) cc_final: 0.6677 (mp) REVERT: S 28 LEU cc_start: 0.7566 (OUTLIER) cc_final: 0.7326 (mm) REVERT: T 258 ASP cc_start: 0.7637 (m-30) cc_final: 0.7426 (m-30) REVERT: U 39 HIS cc_start: 0.7712 (t70) cc_final: 0.7490 (t70) REVERT: U 83 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.7952 (mt) REVERT: U 159 ASP cc_start: 0.7628 (t70) cc_final: 0.7174 (t0) REVERT: U 160 ARG cc_start: 0.8247 (mmm-85) cc_final: 0.7906 (mtp180) REVERT: U 171 GLN cc_start: 0.7364 (OUTLIER) cc_final: 0.7079 (mt0) REVERT: U 178 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.7964 (mtt180) REVERT: U 197 MET cc_start: 0.8668 (mtm) cc_final: 0.8290 (mtt) REVERT: V 36 GLN cc_start: 0.8144 (OUTLIER) cc_final: 0.7422 (pp30) REVERT: V 54 HIS cc_start: 0.5466 (OUTLIER) cc_final: 0.4514 (m90) REVERT: V 158 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7724 (mt) REVERT: W 140 LEU cc_start: 0.7618 (OUTLIER) cc_final: 0.7315 (mm) REVERT: X 1 MET cc_start: 0.6496 (mmt) cc_final: 0.5304 (mmt) REVERT: X 91 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8054 (tp) REVERT: X 274 MET cc_start: 0.8571 (mmt) cc_final: 0.8300 (mmp) REVERT: Y 60 ARG cc_start: 0.6998 (tpp-160) cc_final: 0.6623 (tpp-160) REVERT: Y 145 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6969 (mm-30) REVERT: Y 164 GLU cc_start: 0.7671 (tt0) cc_final: 0.7342 (tt0) REVERT: Y 236 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7664 (tt0) REVERT: Y 265 ILE cc_start: 0.8340 (mm) cc_final: 0.8060 (mt) REVERT: Y 278 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.7991 (mt) REVERT: Z 23 LEU cc_start: 0.7684 (tp) cc_final: 0.7431 (tp) REVERT: Z 28 ASP cc_start: 0.5143 (t0) cc_final: 0.4871 (m-30) REVERT: Z 32 GLU cc_start: 0.6472 (OUTLIER) cc_final: 0.5830 (mm-30) REVERT: Z 119 ARG cc_start: 0.6810 (mpp80) cc_final: 0.6317 (mmm160) REVERT: Z 148 ILE cc_start: 0.8106 (pt) cc_final: 0.7700 (pt) REVERT: Z 209 LEU cc_start: 0.6972 (OUTLIER) cc_final: 0.6395 (tt) outliers start: 534 outliers final: 424 residues processed: 1867 average time/residue: 0.8381 time to fit residues: 2646.7629 Evaluate side-chains 1936 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 473 poor density : 1463 time to evaluate : 7.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain C residue 2228 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 113 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 315 ARG Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 921 CYS Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 929 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1077 VAL Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1181 MET Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 286 LEU Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 404 ASP Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 793 THR Chi-restraints excluded: chain I residue 930 LEU Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 954 ASP Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1022 LEU Chi-restraints excluded: chain I residue 1034 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1047 LEU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1242 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1291 ASP Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1319 GLN Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 292 THR Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 448 THR Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 693 LEU Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 800 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1121 VAL Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1350 HIS Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 54 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 126 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 204 ARG Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 272 VAL Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 475 MET Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 520 ASP Chi-restraints excluded: chain K residue 538 ASP Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 609 LEU Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 693 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1095 CYS Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1106 MET Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1219 GLU Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 446 LEU Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 504 GLU Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 686 ARG Chi-restraints excluded: chain L residue 687 ILE Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1147 THR Chi-restraints excluded: chain L residue 1175 ILE Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1291 ASP Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 209 ARG Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 255 LEU Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 321 ILE Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 412 SER Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 530 TYR Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 638 MET Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 937 VAL Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1214 ILE Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain P residue 68 VAL Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 26 LEU Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain S residue 71 SER Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 170 ASP Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 124 LEU Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 231 LEU Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 110 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 275 LEU Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain V residue 292 ASP Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 176 GLU Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 262 SER Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 236 GLU Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 291 CYS Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Y residue 305 LYS Chi-restraints excluded: chain Z residue 32 GLU Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 209 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 1024 optimal weight: 1.9990 chunk 119 optimal weight: 5.9990 chunk 605 optimal weight: 9.9990 chunk 775 optimal weight: 9.9990 chunk 601 optimal weight: 7.9990 chunk 894 optimal weight: 2.9990 chunk 593 optimal weight: 3.9990 chunk 1058 optimal weight: 5.9990 chunk 662 optimal weight: 10.0000 chunk 645 optimal weight: 9.9990 chunk 488 optimal weight: 8.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 548 HIS H 462 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1230 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 620 ASN L 640 HIS ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 874 GLN M 341 ASN M 919 ASN N 37 HIS T 211 HIS ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 156 ASN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.1936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 89967 Z= 0.248 Angle : 0.593 12.597 122362 Z= 0.303 Chirality : 0.043 0.188 14148 Planarity : 0.005 0.058 15735 Dihedral : 5.371 76.138 12200 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.05 % Favored : 95.91 % Rotamer: Outliers : 5.51 % Allowed : 15.04 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.20 (0.08), residues: 10969 helix: 0.52 (0.08), residues: 4300 sheet: -0.02 (0.12), residues: 1588 loop : -0.65 (0.09), residues: 5081 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G 514 HIS 0.007 0.001 HIS H1350 PHE 0.022 0.002 PHE H 191 TYR 0.019 0.001 TYR J1301 ARG 0.007 0.000 ARG Y 62 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 1504 time to evaluate : 7.920 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: E 22 ASN cc_start: 0.7680 (p0) cc_final: 0.7432 (p0) REVERT: E 62 ARG cc_start: 0.7333 (ttp80) cc_final: 0.7025 (ttm170) REVERT: F 33 ARG cc_start: 0.6894 (tpp80) cc_final: 0.6645 (mmm-85) REVERT: F 58 LYS cc_start: 0.5519 (mttp) cc_final: 0.4817 (mmtt) REVERT: F 76 CYS cc_start: 0.1941 (OUTLIER) cc_final: 0.1360 (p) REVERT: G 73 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8117 (mm-30) REVERT: G 141 LEU cc_start: 0.8319 (OUTLIER) cc_final: 0.7999 (tt) REVERT: G 304 ASP cc_start: 0.7187 (m-30) cc_final: 0.6856 (m-30) REVERT: G 408 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.6892 (mmm160) REVERT: G 416 ASP cc_start: 0.7638 (t0) cc_final: 0.7147 (t0) REVERT: G 432 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8479 (mp) REVERT: G 448 GLU cc_start: 0.7443 (mt-10) cc_final: 0.6959 (pt0) REVERT: G 507 ARG cc_start: 0.7575 (ptt-90) cc_final: 0.7355 (ptp90) REVERT: G 520 VAL cc_start: 0.8767 (p) cc_final: 0.8371 (t) REVERT: H 31 MET cc_start: 0.8071 (ttp) cc_final: 0.7684 (ttp) REVERT: H 110 ARG cc_start: 0.6785 (mtt90) cc_final: 0.6089 (tpt170) REVERT: H 116 VAL cc_start: 0.8598 (OUTLIER) cc_final: 0.8349 (m) REVERT: H 284 MET cc_start: 0.8579 (OUTLIER) cc_final: 0.7056 (mpt) REVERT: H 502 ARG cc_start: 0.5679 (OUTLIER) cc_final: 0.4076 (ptp-170) REVERT: H 545 ASN cc_start: 0.6889 (OUTLIER) cc_final: 0.6439 (p0) REVERT: H 555 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.8169 (mtt180) REVERT: H 608 GLU cc_start: 0.7127 (mp0) cc_final: 0.6695 (mp0) REVERT: H 616 LEU cc_start: 0.8431 (OUTLIER) cc_final: 0.8176 (mp) REVERT: H 736 ARG cc_start: 0.6882 (mtt90) cc_final: 0.6578 (mtt90) REVERT: H 867 ASP cc_start: 0.7513 (p0) cc_final: 0.7245 (p0) REVERT: H 888 GLU cc_start: 0.8406 (mp0) cc_final: 0.8129 (mp0) REVERT: H 1006 MET cc_start: 0.8223 (mmm) cc_final: 0.7909 (mmm) REVERT: H 1046 MET cc_start: 0.8558 (mmt) cc_final: 0.7922 (mmt) REVERT: H 1085 ASP cc_start: 0.7242 (t0) cc_final: 0.6674 (t0) REVERT: H 1086 MET cc_start: 0.8991 (mmm) cc_final: 0.7852 (mmm) REVERT: H 1308 GLU cc_start: 0.6454 (mm-30) cc_final: 0.5764 (mt-10) REVERT: H 1320 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7430 (mt-10) REVERT: I 8 GLU cc_start: 0.3497 (mm-30) cc_final: 0.3037 (mm-30) REVERT: I 141 GLU cc_start: 0.7034 (OUTLIER) cc_final: 0.5453 (mp0) REVERT: I 165 LYS cc_start: 0.8525 (mttt) cc_final: 0.8071 (mttm) REVERT: I 295 THR cc_start: 0.8820 (OUTLIER) cc_final: 0.8583 (p) REVERT: I 326 ASN cc_start: 0.8341 (m-40) cc_final: 0.7924 (m-40) REVERT: I 466 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7201 (mt-10) REVERT: I 479 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8462 (mt) REVERT: I 543 GLN cc_start: 0.8900 (tp40) cc_final: 0.8639 (mm110) REVERT: I 620 ASN cc_start: 0.7417 (OUTLIER) cc_final: 0.6797 (m-40) REVERT: I 659 GLU cc_start: 0.6822 (tp30) cc_final: 0.6563 (tp30) REVERT: I 1006 MET cc_start: 0.8549 (OUTLIER) cc_final: 0.8067 (mmm) REVERT: I 1047 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8548 (tt) REVERT: I 1080 ASN cc_start: 0.8558 (m110) cc_final: 0.8258 (m110) REVERT: I 1123 ARG cc_start: 0.8085 (ttm-80) cc_final: 0.7533 (ttm110) REVERT: I 1270 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.6352 (mp0) REVERT: J 65 TYR cc_start: 0.7656 (m-10) cc_final: 0.7030 (m-80) REVERT: J 171 MET cc_start: 0.8448 (mmm) cc_final: 0.8159 (mmm) REVERT: J 362 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7762 (pp) REVERT: J 484 GLN cc_start: 0.8232 (mt0) cc_final: 0.7652 (mm-40) REVERT: J 627 ILE cc_start: 0.7331 (mm) cc_final: 0.7033 (tt) REVERT: J 637 ASN cc_start: 0.8172 (m-40) cc_final: 0.7509 (m110) REVERT: J 786 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8189 (mt) REVERT: J 810 ASP cc_start: 0.7728 (m-30) cc_final: 0.7435 (m-30) REVERT: J 814 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.6615 (mmm160) REVERT: J 1081 ILE cc_start: 0.8736 (OUTLIER) cc_final: 0.8457 (pt) REVERT: J 1151 LEU cc_start: 0.7221 (OUTLIER) cc_final: 0.6869 (tp) REVERT: J 1159 ARG cc_start: 0.7057 (mmm-85) cc_final: 0.6618 (mmm160) REVERT: J 1219 GLU cc_start: 0.8092 (tt0) cc_final: 0.7752 (tt0) REVERT: J 1223 GLN cc_start: 0.7021 (tt0) cc_final: 0.6692 (tp40) REVERT: J 1269 GLU cc_start: 0.7011 (mt-10) cc_final: 0.6637 (tt0) REVERT: J 1283 ASP cc_start: 0.8448 (m-30) cc_final: 0.7990 (m-30) REVERT: K 54 PHE cc_start: 0.7537 (OUTLIER) cc_final: 0.7290 (p90) REVERT: K 56 THR cc_start: 0.8790 (m) cc_final: 0.8085 (p) REVERT: K 80 PHE cc_start: 0.8486 (t80) cc_final: 0.8132 (t80) REVERT: K 204 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8310 (ptt90) REVERT: K 369 MET cc_start: 0.7567 (mmm) cc_final: 0.7135 (mmp) REVERT: K 486 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7052 (mm-30) REVERT: K 510 ASN cc_start: 0.8794 (t0) cc_final: 0.8346 (t0) REVERT: K 580 GLU cc_start: 0.8005 (tt0) cc_final: 0.7732 (tt0) REVERT: K 618 HIS cc_start: 0.7637 (OUTLIER) cc_final: 0.6795 (m-70) REVERT: K 881 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.7956 (mm) REVERT: K 1006 MET cc_start: 0.8484 (mmt) cc_final: 0.8088 (mmt) REVERT: K 1063 ILE cc_start: 0.7696 (mm) cc_final: 0.7362 (mt) REVERT: K 1283 ASP cc_start: 0.7907 (m-30) cc_final: 0.7458 (m-30) REVERT: K 1313 ASN cc_start: 0.8205 (t0) cc_final: 0.7859 (t0) REVERT: K 1334 GLU cc_start: 0.8078 (tt0) cc_final: 0.7824 (tt0) REVERT: L 198 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7394 (mp0) REVERT: L 241 LYS cc_start: 0.8416 (mtmt) cc_final: 0.7872 (mptt) REVERT: L 364 GLU cc_start: 0.4540 (OUTLIER) cc_final: 0.4283 (pm20) REVERT: L 646 VAL cc_start: 0.8164 (OUTLIER) cc_final: 0.7764 (m) REVERT: L 686 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.7182 (ttt90) REVERT: L 862 GLU cc_start: 0.6867 (OUTLIER) cc_final: 0.6398 (tp30) REVERT: L 921 CYS cc_start: 0.8108 (p) cc_final: 0.7597 (p) REVERT: L 1024 THR cc_start: 0.8093 (p) cc_final: 0.7763 (p) REVERT: L 1246 THR cc_start: 0.8466 (OUTLIER) cc_final: 0.8166 (m) REVERT: L 1280 LYS cc_start: 0.8621 (mttp) cc_final: 0.8406 (mmmt) REVERT: M 30 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7090 (mt-10) REVERT: M 59 ASN cc_start: 0.8184 (p0) cc_final: 0.7837 (p0) REVERT: M 60 ARG cc_start: 0.6373 (OUTLIER) cc_final: 0.3097 (mtt180) REVERT: M 142 THR cc_start: 0.6889 (OUTLIER) cc_final: 0.6520 (t) REVERT: M 209 ARG cc_start: 0.7966 (OUTLIER) cc_final: 0.7025 (mtp85) REVERT: M 245 ARG cc_start: 0.7318 (mtt-85) cc_final: 0.7055 (mtt-85) REVERT: M 322 LEU cc_start: 0.7848 (OUTLIER) cc_final: 0.7637 (tt) REVERT: M 361 ARG cc_start: 0.7408 (mtp85) cc_final: 0.7198 (mtp85) REVERT: M 475 MET cc_start: 0.8344 (mmm) cc_final: 0.7368 (mtm) REVERT: M 739 LEU cc_start: 0.7520 (OUTLIER) cc_final: 0.6997 (mt) REVERT: M 792 MET cc_start: 0.8376 (mmm) cc_final: 0.7965 (mmm) REVERT: M 942 PHE cc_start: 0.9099 (OUTLIER) cc_final: 0.8736 (m-80) REVERT: M 954 ASP cc_start: 0.6914 (OUTLIER) cc_final: 0.6511 (t0) REVERT: M 1006 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.8191 (mtp) REVERT: M 1066 LYS cc_start: 0.7689 (ttpt) cc_final: 0.7374 (ttpt) REVERT: M 1151 LEU cc_start: 0.8335 (mm) cc_final: 0.8109 (mm) REVERT: M 1255 ASN cc_start: 0.9021 (t0) cc_final: 0.8724 (t0) REVERT: N 49 ARG cc_start: 0.7188 (mmt180) cc_final: 0.6963 (mmt180) REVERT: Q 42 THR cc_start: 0.7515 (p) cc_final: 0.7280 (p) REVERT: R 44 LEU cc_start: 0.7586 (OUTLIER) cc_final: 0.6667 (mp) REVERT: S 28 LEU cc_start: 0.7543 (OUTLIER) cc_final: 0.7303 (mm) REVERT: S 37 HIS cc_start: 0.7666 (OUTLIER) cc_final: 0.6728 (t-90) REVERT: T 124 LEU cc_start: 0.6143 (mp) cc_final: 0.5817 (mt) REVERT: T 258 ASP cc_start: 0.7627 (m-30) cc_final: 0.7412 (m-30) REVERT: U 39 HIS cc_start: 0.7683 (t70) cc_final: 0.7452 (t70) REVERT: U 83 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.7943 (mt) REVERT: U 159 ASP cc_start: 0.7631 (t70) cc_final: 0.7169 (t0) REVERT: U 160 ARG cc_start: 0.8162 (mmm-85) cc_final: 0.7853 (mtp180) REVERT: U 171 GLN cc_start: 0.7372 (OUTLIER) cc_final: 0.6993 (mt0) REVERT: U 178 ARG cc_start: 0.8152 (OUTLIER) cc_final: 0.7907 (mtt180) REVERT: U 197 MET cc_start: 0.8664 (mtm) cc_final: 0.8308 (mtt) REVERT: U 226 ASP cc_start: 0.6722 (t0) cc_final: 0.6065 (m-30) REVERT: V 54 HIS cc_start: 0.5304 (OUTLIER) cc_final: 0.4368 (m90) REVERT: V 158 LEU cc_start: 0.7889 (OUTLIER) cc_final: 0.7660 (mt) REVERT: W 140 LEU cc_start: 0.7576 (OUTLIER) cc_final: 0.7325 (mm) REVERT: W 249 GLN cc_start: 0.9054 (OUTLIER) cc_final: 0.8838 (pt0) REVERT: X 1 MET cc_start: 0.6470 (mmt) cc_final: 0.5302 (mmt) REVERT: X 91 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.8070 (tp) REVERT: X 274 MET cc_start: 0.8548 (mmt) cc_final: 0.8249 (mmp) REVERT: Y 60 ARG cc_start: 0.7008 (tpp-160) cc_final: 0.6607 (tpp-160) REVERT: Y 147 ASN cc_start: 0.7783 (t0) cc_final: 0.7330 (m-40) REVERT: Y 164 GLU cc_start: 0.7673 (tt0) cc_final: 0.7331 (tt0) REVERT: Y 236 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: Y 265 ILE cc_start: 0.8331 (mm) cc_final: 0.8054 (mt) REVERT: Y 278 LEU cc_start: 0.8327 (OUTLIER) cc_final: 0.8005 (mt) REVERT: Z 23 LEU cc_start: 0.7676 (tp) cc_final: 0.7412 (tp) REVERT: Z 28 ASP cc_start: 0.5310 (t0) cc_final: 0.5088 (m-30) REVERT: Z 63 TYR cc_start: 0.8364 (t80) cc_final: 0.8018 (t80) REVERT: Z 119 ARG cc_start: 0.6679 (mpp80) cc_final: 0.6240 (mmm160) REVERT: Z 148 ILE cc_start: 0.8092 (pt) cc_final: 0.7713 (pt) REVERT: Z 209 LEU cc_start: 0.6898 (OUTLIER) cc_final: 0.6314 (tt) outliers start: 534 outliers final: 430 residues processed: 1885 average time/residue: 0.8367 time to fit residues: 2663.2027 Evaluate side-chains 1951 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 1467 time to evaluate : 7.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 3 THR Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 113 THR Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 315 ARG Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 408 ARG Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 229 LEU Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 921 CYS Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 929 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1181 MET Chi-restraints excluded: chain H residue 1208 GLU Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 404 ASP Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 479 LEU Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 752 SER Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 930 LEU Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1006 MET Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1034 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1047 LEU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1056 SER Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1165 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1254 TYR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1291 ASP Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1349 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 443 VAL Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 693 LEU Chi-restraints excluded: chain J residue 710 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1121 VAL Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1165 VAL Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1179 VAL Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1350 HIS Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 54 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 88 THR Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 126 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 137 THR Chi-restraints excluded: chain K residue 204 ARG Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 272 VAL Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 609 LEU Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 629 THR Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 693 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1065 THR Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1095 CYS Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 357 MET Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 504 GLU Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 616 LEU Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 620 ASN Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL Chi-restraints excluded: chain L residue 685 THR Chi-restraints excluded: chain L residue 686 ARG Chi-restraints excluded: chain L residue 687 ILE Chi-restraints excluded: chain L residue 733 VAL Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 909 ASP Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1094 THR Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1147 THR Chi-restraints excluded: chain L residue 1177 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 209 ARG Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 255 LEU Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 322 LEU Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 412 SER Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 530 TYR Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 638 MET Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 819 LEU Chi-restraints excluded: chain M residue 859 GLU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 954 ASP Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1214 ILE Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 64 LEU Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 26 LEU Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 28 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain S residue 71 SER Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 170 ASP Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 124 LEU Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 164 GLU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 231 LEU Chi-restraints excluded: chain U residue 239 MET Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 110 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 176 GLU Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 249 GLN Chi-restraints excluded: chain W residue 262 SER Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain X residue 293 VAL Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 236 GLU Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 291 CYS Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Y residue 305 LYS Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 184 LEU Chi-restraints excluded: chain Z residue 209 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 654 optimal weight: 9.9990 chunk 422 optimal weight: 9.9990 chunk 632 optimal weight: 0.5980 chunk 318 optimal weight: 0.0060 chunk 207 optimal weight: 8.9990 chunk 205 optimal weight: 2.9990 chunk 672 optimal weight: 10.0000 chunk 721 optimal weight: 5.9990 chunk 523 optimal weight: 4.9990 chunk 98 optimal weight: 20.0000 chunk 831 optimal weight: 10.0000 overall best weight: 2.9202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 548 HIS H 462 GLN H 620 ASN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1319 GLN ** J 618 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 869 HIS J1230 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 640 HIS ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 341 ASN N 37 HIS ** T 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 156 ASN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.2045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 89967 Z= 0.200 Angle : 0.566 12.147 122362 Z= 0.289 Chirality : 0.042 0.247 14148 Planarity : 0.004 0.059 15735 Dihedral : 5.216 75.950 12200 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.02 % Favored : 95.93 % Rotamer: Outliers : 5.18 % Allowed : 15.56 % Favored : 79.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.08 (0.08), residues: 10969 helix: 0.65 (0.08), residues: 4290 sheet: 0.02 (0.12), residues: 1602 loop : -0.60 (0.09), residues: 5077 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 336 HIS 0.013 0.001 HIS J 869 PHE 0.024 0.001 PHE K 50 TYR 0.021 0.001 TYR J1301 ARG 0.007 0.000 ARG O 19 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2018 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 502 poor density : 1516 time to evaluate : 8.260 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: E 48 ARG cc_start: 0.8094 (ttm-80) cc_final: 0.7547 (mmm-85) REVERT: E 62 ARG cc_start: 0.7289 (ttp80) cc_final: 0.6967 (ttm170) REVERT: F 33 ARG cc_start: 0.6875 (tpp80) cc_final: 0.6629 (mmm-85) REVERT: F 76 CYS cc_start: 0.1941 (OUTLIER) cc_final: 0.1337 (p) REVERT: G 73 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8115 (mm-30) REVERT: G 141 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7991 (tt) REVERT: G 416 ASP cc_start: 0.7623 (t0) cc_final: 0.6955 (t0) REVERT: G 432 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8471 (mp) REVERT: G 448 GLU cc_start: 0.7494 (mt-10) cc_final: 0.7000 (pt0) REVERT: G 507 ARG cc_start: 0.7576 (ptt-90) cc_final: 0.7375 (ptp90) REVERT: G 520 VAL cc_start: 0.8764 (p) cc_final: 0.8335 (t) REVERT: H 31 MET cc_start: 0.8033 (ttp) cc_final: 0.7652 (ttp) REVERT: H 110 ARG cc_start: 0.6753 (mtt90) cc_final: 0.6098 (tpt170) REVERT: H 116 VAL cc_start: 0.8537 (OUTLIER) cc_final: 0.8311 (m) REVERT: H 284 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.7061 (mpt) REVERT: H 502 ARG cc_start: 0.5551 (OUTLIER) cc_final: 0.4000 (ptp-170) REVERT: H 545 ASN cc_start: 0.6867 (OUTLIER) cc_final: 0.6428 (p0) REVERT: H 555 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.8166 (mtt180) REVERT: H 608 GLU cc_start: 0.6885 (mp0) cc_final: 0.6475 (mp0) REVERT: H 616 LEU cc_start: 0.8411 (OUTLIER) cc_final: 0.8146 (mp) REVERT: H 736 ARG cc_start: 0.6835 (mtt90) cc_final: 0.6544 (mtt90) REVERT: H 761 ASP cc_start: 0.7199 (OUTLIER) cc_final: 0.6835 (m-30) REVERT: H 888 GLU cc_start: 0.8394 (mp0) cc_final: 0.8110 (mp0) REVERT: H 1006 MET cc_start: 0.8130 (mmm) cc_final: 0.7847 (mmm) REVERT: H 1046 MET cc_start: 0.8450 (mmt) cc_final: 0.8074 (mmt) REVERT: H 1080 ASN cc_start: 0.8748 (OUTLIER) cc_final: 0.8426 (t0) REVERT: H 1085 ASP cc_start: 0.7233 (t0) cc_final: 0.6666 (t0) REVERT: H 1086 MET cc_start: 0.8960 (mmm) cc_final: 0.7824 (mmm) REVERT: H 1308 GLU cc_start: 0.6477 (mm-30) cc_final: 0.5815 (mt-10) REVERT: H 1311 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8520 (mt) REVERT: H 1320 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7409 (mt-10) REVERT: I 8 GLU cc_start: 0.3458 (mm-30) cc_final: 0.3009 (mm-30) REVERT: I 141 GLU cc_start: 0.7004 (OUTLIER) cc_final: 0.5420 (mp0) REVERT: I 165 LYS cc_start: 0.8523 (mttt) cc_final: 0.8056 (mttm) REVERT: I 295 THR cc_start: 0.8805 (OUTLIER) cc_final: 0.8585 (p) REVERT: I 326 ASN cc_start: 0.8307 (m-40) cc_final: 0.8037 (m-40) REVERT: I 466 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7090 (mt-10) REVERT: I 477 ARG cc_start: 0.8328 (OUTLIER) cc_final: 0.8072 (ptp90) REVERT: I 479 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8431 (mt) REVERT: I 543 GLN cc_start: 0.8824 (tp40) cc_final: 0.8553 (mm110) REVERT: I 620 ASN cc_start: 0.7420 (OUTLIER) cc_final: 0.6806 (m-40) REVERT: I 659 GLU cc_start: 0.6613 (tp30) cc_final: 0.6360 (tp30) REVERT: I 1006 MET cc_start: 0.8565 (OUTLIER) cc_final: 0.7696 (mtp) REVERT: I 1047 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8565 (tt) REVERT: I 1080 ASN cc_start: 0.8386 (m110) cc_final: 0.8131 (m110) REVERT: I 1123 ARG cc_start: 0.8094 (ttm-80) cc_final: 0.7514 (ttm110) REVERT: I 1320 GLU cc_start: 0.8318 (mt-10) cc_final: 0.8114 (mt-10) REVERT: J 65 TYR cc_start: 0.7639 (m-10) cc_final: 0.7079 (m-80) REVERT: J 171 MET cc_start: 0.8404 (mmm) cc_final: 0.8100 (mmm) REVERT: J 362 LEU cc_start: 0.8165 (OUTLIER) cc_final: 0.7796 (pp) REVERT: J 484 GLN cc_start: 0.8239 (mt0) cc_final: 0.7665 (mm-40) REVERT: J 627 ILE cc_start: 0.7306 (mm) cc_final: 0.7022 (tt) REVERT: J 637 ASN cc_start: 0.8124 (m-40) cc_final: 0.7475 (m110) REVERT: J 786 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8247 (mt) REVERT: J 810 ASP cc_start: 0.7748 (m-30) cc_final: 0.7445 (m-30) REVERT: J 814 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.6578 (mmm160) REVERT: J 1081 ILE cc_start: 0.8705 (pt) cc_final: 0.8435 (pt) REVERT: J 1151 LEU cc_start: 0.7145 (OUTLIER) cc_final: 0.6801 (tp) REVERT: J 1159 ARG cc_start: 0.7064 (mmm-85) cc_final: 0.6635 (mmm160) REVERT: J 1219 GLU cc_start: 0.8041 (tt0) cc_final: 0.7696 (tt0) REVERT: J 1223 GLN cc_start: 0.7008 (tt0) cc_final: 0.6695 (tp40) REVERT: J 1269 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6635 (tt0) REVERT: J 1283 ASP cc_start: 0.8436 (m-30) cc_final: 0.8000 (m-30) REVERT: K 56 THR cc_start: 0.8806 (m) cc_final: 0.8078 (p) REVERT: K 80 PHE cc_start: 0.8438 (t80) cc_final: 0.8135 (t80) REVERT: K 204 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.8296 (ptt90) REVERT: K 333 THR cc_start: 0.7844 (p) cc_final: 0.7513 (p) REVERT: K 355 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.7645 (mt) REVERT: K 432 ASN cc_start: 0.7423 (t0) cc_final: 0.7044 (t0) REVERT: K 475 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8112 (mmm) REVERT: K 486 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7065 (mm-30) REVERT: K 510 ASN cc_start: 0.8793 (t0) cc_final: 0.8358 (t0) REVERT: K 580 GLU cc_start: 0.7887 (tt0) cc_final: 0.7601 (tt0) REVERT: K 614 ASP cc_start: 0.8427 (t0) cc_final: 0.8184 (t0) REVERT: K 618 HIS cc_start: 0.7609 (OUTLIER) cc_final: 0.6912 (m-70) REVERT: K 635 ILE cc_start: 0.8177 (OUTLIER) cc_final: 0.7941 (mt) REVERT: K 881 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.7959 (mm) REVERT: K 1006 MET cc_start: 0.8517 (mmt) cc_final: 0.8126 (mmt) REVERT: K 1063 ILE cc_start: 0.7679 (mm) cc_final: 0.7363 (mt) REVERT: K 1095 CYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8151 (p) REVERT: K 1283 ASP cc_start: 0.7926 (m-30) cc_final: 0.7511 (m-30) REVERT: K 1313 ASN cc_start: 0.8201 (t0) cc_final: 0.7854 (t0) REVERT: L 155 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.6621 (tm-30) REVERT: L 198 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7379 (mp0) REVERT: L 241 LYS cc_start: 0.8413 (mtmt) cc_final: 0.7878 (mptt) REVERT: L 364 GLU cc_start: 0.4550 (OUTLIER) cc_final: 0.4307 (pm20) REVERT: L 646 VAL cc_start: 0.8127 (OUTLIER) cc_final: 0.7725 (m) REVERT: L 862 GLU cc_start: 0.6470 (OUTLIER) cc_final: 0.5974 (tp30) REVERT: L 867 ASP cc_start: 0.7071 (t0) cc_final: 0.6459 (t0) REVERT: L 921 CYS cc_start: 0.8052 (p) cc_final: 0.7533 (p) REVERT: L 1024 THR cc_start: 0.7988 (p) cc_final: 0.7712 (p) REVERT: L 1246 THR cc_start: 0.8397 (OUTLIER) cc_final: 0.8160 (m) REVERT: L 1280 LYS cc_start: 0.8538 (mttp) cc_final: 0.8298 (mmmt) REVERT: M 30 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7020 (mt-10) REVERT: M 59 ASN cc_start: 0.8193 (p0) cc_final: 0.7852 (p0) REVERT: M 60 ARG cc_start: 0.6358 (OUTLIER) cc_final: 0.2966 (mtt180) REVERT: M 142 THR cc_start: 0.6803 (OUTLIER) cc_final: 0.6409 (t) REVERT: M 209 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.6895 (mtp85) REVERT: M 245 ARG cc_start: 0.7232 (mtt-85) cc_final: 0.6966 (mtt-85) REVERT: M 361 ARG cc_start: 0.7357 (mtp85) cc_final: 0.7083 (mtp85) REVERT: M 475 MET cc_start: 0.8273 (mmm) cc_final: 0.7395 (mtm) REVERT: M 739 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7012 (mt) REVERT: M 942 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.8593 (m-80) REVERT: M 954 ASP cc_start: 0.6902 (OUTLIER) cc_final: 0.6505 (t0) REVERT: M 1006 MET cc_start: 0.8502 (OUTLIER) cc_final: 0.8203 (mtp) REVERT: M 1066 LYS cc_start: 0.7588 (ttpt) cc_final: 0.7094 (ttpt) REVERT: M 1068 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7754 (mm-30) REVERT: M 1151 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.8118 (mm) REVERT: M 1255 ASN cc_start: 0.8950 (t0) cc_final: 0.8654 (t0) REVERT: N 27 GLU cc_start: 0.7234 (mt-10) cc_final: 0.7017 (mp0) REVERT: N 49 ARG cc_start: 0.7128 (mmt180) cc_final: 0.6913 (mmt180) REVERT: O 74 ARG cc_start: 0.7570 (mtp180) cc_final: 0.6814 (mmt180) REVERT: Q 42 THR cc_start: 0.7484 (p) cc_final: 0.7245 (p) REVERT: R 44 LEU cc_start: 0.7557 (OUTLIER) cc_final: 0.6656 (mp) REVERT: S 37 HIS cc_start: 0.7637 (OUTLIER) cc_final: 0.6671 (t-90) REVERT: T 258 ASP cc_start: 0.7614 (m-30) cc_final: 0.7386 (m-30) REVERT: U 39 HIS cc_start: 0.7666 (t70) cc_final: 0.7429 (t70) REVERT: U 83 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7963 (mt) REVERT: U 159 ASP cc_start: 0.7632 (t70) cc_final: 0.7174 (t0) REVERT: U 160 ARG cc_start: 0.8151 (mmm-85) cc_final: 0.7871 (mtp180) REVERT: U 171 GLN cc_start: 0.7362 (OUTLIER) cc_final: 0.6965 (mt0) REVERT: U 178 ARG cc_start: 0.8136 (OUTLIER) cc_final: 0.7884 (mtt180) REVERT: U 197 MET cc_start: 0.8643 (mtm) cc_final: 0.8285 (mtt) REVERT: U 226 ASP cc_start: 0.6620 (t0) cc_final: 0.6064 (m-30) REVERT: V 54 HIS cc_start: 0.5266 (OUTLIER) cc_final: 0.4366 (m90) REVERT: V 158 LEU cc_start: 0.7759 (OUTLIER) cc_final: 0.7524 (mt) REVERT: W 140 LEU cc_start: 0.7416 (OUTLIER) cc_final: 0.7157 (mm) REVERT: W 249 GLN cc_start: 0.9043 (OUTLIER) cc_final: 0.8825 (pt0) REVERT: X 1 MET cc_start: 0.6636 (mmt) cc_final: 0.5291 (mmt) REVERT: X 91 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.8151 (tp) REVERT: X 197 MET cc_start: 0.7520 (mtm) cc_final: 0.7254 (mtm) REVERT: X 274 MET cc_start: 0.8540 (mmt) cc_final: 0.8229 (mmp) REVERT: Y 60 ARG cc_start: 0.6955 (tpp-160) cc_final: 0.6564 (tpp-160) REVERT: Y 147 ASN cc_start: 0.7831 (t0) cc_final: 0.7379 (m-40) REVERT: Y 164 GLU cc_start: 0.7672 (tt0) cc_final: 0.7337 (tt0) REVERT: Y 236 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7600 (tt0) REVERT: Y 265 ILE cc_start: 0.8326 (mm) cc_final: 0.8050 (mt) REVERT: Y 278 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7931 (mt) REVERT: Z 23 LEU cc_start: 0.7664 (tp) cc_final: 0.7344 (tp) REVERT: Z 24 THR cc_start: 0.8012 (OUTLIER) cc_final: 0.7480 (t) REVERT: Z 28 ASP cc_start: 0.5303 (t0) cc_final: 0.5093 (m-30) REVERT: Z 63 TYR cc_start: 0.8349 (t80) cc_final: 0.7996 (t80) REVERT: Z 119 ARG cc_start: 0.6726 (mpp80) cc_final: 0.6260 (mmm160) REVERT: Z 148 ILE cc_start: 0.8116 (pt) cc_final: 0.7787 (pt) REVERT: Z 209 LEU cc_start: 0.6979 (OUTLIER) cc_final: 0.6576 (tt) outliers start: 502 outliers final: 398 residues processed: 1866 average time/residue: 0.8564 time to fit residues: 2715.0818 Evaluate side-chains 1927 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 1471 time to evaluate : 7.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2219 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 3 THR Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 163 PHE Chi-restraints excluded: chain G residue 315 ARG Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 353 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 761 ASP Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 921 CYS Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1065 THR Chi-restraints excluded: chain H residue 1077 VAL Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1080 ASN Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1208 GLU Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1311 ILE Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 202 LEU Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 477 ARG Chi-restraints excluded: chain I residue 479 LEU Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1006 MET Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1034 LEU Chi-restraints excluded: chain I residue 1039 THR Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1047 LEU Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1254 TYR Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1291 ASP Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 62 GLU Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 292 THR Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 448 THR Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 693 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 811 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1055 THR Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1121 VAL Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 126 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 161 LEU Chi-restraints excluded: chain K residue 204 ARG Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 292 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 475 MET Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 629 THR Chi-restraints excluded: chain K residue 635 ILE Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1028 ILE Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1065 THR Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1095 CYS Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1281 THR Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain L residue 19 PHE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 357 MET Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 504 GLU Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 622 ASP Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL 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 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 909 ASP Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1094 THR Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1147 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1246 THR Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 209 ARG Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 255 LEU Chi-restraints excluded: chain M residue 262 THR Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 321 ILE Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 412 SER Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 486 GLU Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 655 THR Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 819 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 954 ASP Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1063 ILE Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1151 LEU Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain T residue 170 ASP Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 124 LEU Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 164 GLU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 147 ASN Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 140 LEU Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 176 GLU Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 249 GLN Chi-restraints excluded: chain W residue 262 SER Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain X residue 293 VAL Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 236 GLU Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 98 ASP Chi-restraints excluded: chain Z residue 118 VAL Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 184 LEU Chi-restraints excluded: chain Z residue 209 LEU Chi-restraints excluded: chain Z residue 228 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 962 optimal weight: 8.9990 chunk 1013 optimal weight: 8.9990 chunk 925 optimal weight: 10.0000 chunk 986 optimal weight: 4.9990 chunk 593 optimal weight: 0.6980 chunk 429 optimal weight: 2.9990 chunk 774 optimal weight: 7.9990 chunk 302 optimal weight: 2.9990 chunk 891 optimal weight: 6.9990 chunk 932 optimal weight: 8.9990 chunk 982 optimal weight: 0.6980 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A2206 ASN G 548 HIS H 278 ASN H 462 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1350 HIS J 874 GLN J1061 ASN J1230 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 919 ASN L 640 HIS ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 341 ASN N 37 HIS T 123 HIS V 123 ASN ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7844 moved from start: 0.2163 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 89967 Z= 0.182 Angle : 0.553 11.933 122362 Z= 0.282 Chirality : 0.041 0.234 14148 Planarity : 0.004 0.064 15735 Dihedral : 5.050 74.263 12199 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.78 % Favored : 96.17 % Rotamer: Outliers : 4.73 % Allowed : 16.13 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: 0.03 (0.08), residues: 10969 helix: 0.75 (0.08), residues: 4310 sheet: 0.06 (0.12), residues: 1618 loop : -0.55 (0.09), residues: 5041 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP G 336 HIS 0.012 0.001 HIS J 618 PHE 0.023 0.001 PHE K 50 TYR 0.019 0.001 TYR J1301 ARG 0.014 0.000 ARG Z 111 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1981 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 1523 time to evaluate : 7.902 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 48 ARG cc_start: 0.8040 (ttm-80) cc_final: 0.7481 (mmm-85) REVERT: E 62 ARG cc_start: 0.7304 (ttp80) cc_final: 0.7027 (ttm170) REVERT: F 33 ARG cc_start: 0.6891 (tpp80) cc_final: 0.6659 (mmm-85) REVERT: F 76 CYS cc_start: 0.1473 (OUTLIER) cc_final: 0.0765 (p) REVERT: G 73 GLU cc_start: 0.8339 (mm-30) cc_final: 0.8106 (mm-30) REVERT: G 141 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7982 (tt) REVERT: G 408 ARG cc_start: 0.7756 (OUTLIER) cc_final: 0.6903 (mmm160) REVERT: G 416 ASP cc_start: 0.7618 (t0) cc_final: 0.6926 (t0) REVERT: G 419 ASP cc_start: 0.6977 (t0) cc_final: 0.6745 (t0) REVERT: G 448 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7005 (pt0) REVERT: G 520 VAL cc_start: 0.8752 (p) cc_final: 0.8324 (t) REVERT: H 31 MET cc_start: 0.7973 (ttp) cc_final: 0.7649 (ttp) REVERT: H 110 ARG cc_start: 0.6605 (mtt90) cc_final: 0.5855 (ttt180) REVERT: H 284 MET cc_start: 0.8581 (OUTLIER) cc_final: 0.7092 (mpt) REVERT: H 467 ARG cc_start: 0.8048 (mtp180) cc_final: 0.7771 (mtp-110) REVERT: H 502 ARG cc_start: 0.5508 (OUTLIER) cc_final: 0.3971 (ptp-170) REVERT: H 545 ASN cc_start: 0.6831 (OUTLIER) cc_final: 0.6404 (p0) REVERT: H 555 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.8120 (mtt180) REVERT: H 608 GLU cc_start: 0.6899 (mp0) cc_final: 0.6481 (mp0) REVERT: H 616 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8096 (mp) REVERT: H 761 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.6888 (m-30) REVERT: H 888 GLU cc_start: 0.8459 (mp0) cc_final: 0.8172 (mp0) REVERT: H 1006 MET cc_start: 0.8125 (mmm) cc_final: 0.7833 (mmm) REVERT: H 1067 GLU cc_start: 0.6888 (OUTLIER) cc_final: 0.6681 (tt0) REVERT: H 1085 ASP cc_start: 0.7247 (t0) cc_final: 0.6704 (t0) REVERT: H 1086 MET cc_start: 0.8944 (mmm) cc_final: 0.7860 (mmm) REVERT: H 1246 THR cc_start: 0.8367 (t) cc_final: 0.8109 (m) REVERT: H 1308 GLU cc_start: 0.6472 (mm-30) cc_final: 0.5808 (mt-10) REVERT: H 1311 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8500 (mt) REVERT: H 1320 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7376 (mt-10) REVERT: I 8 GLU cc_start: 0.3440 (mm-30) cc_final: 0.2990 (mm-30) REVERT: I 141 GLU cc_start: 0.6982 (OUTLIER) cc_final: 0.5404 (mp0) REVERT: I 165 LYS cc_start: 0.8499 (mttt) cc_final: 0.8018 (mttm) REVERT: I 295 THR cc_start: 0.8804 (OUTLIER) cc_final: 0.8576 (p) REVERT: I 477 ARG cc_start: 0.8200 (ptp90) cc_final: 0.7951 (ptp90) REVERT: I 479 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8417 (mt) REVERT: I 543 GLN cc_start: 0.8795 (tp40) cc_final: 0.8518 (mm110) REVERT: I 591 GLU cc_start: 0.8428 (pt0) cc_final: 0.8216 (mt-10) REVERT: I 620 ASN cc_start: 0.7494 (OUTLIER) cc_final: 0.6887 (m-40) REVERT: I 659 GLU cc_start: 0.6587 (tp30) cc_final: 0.6291 (tp30) REVERT: I 1080 ASN cc_start: 0.8381 (m110) cc_final: 0.8129 (m110) REVERT: I 1123 ARG cc_start: 0.8071 (ttm-80) cc_final: 0.7488 (ttm110) REVERT: J 65 TYR cc_start: 0.7625 (m-10) cc_final: 0.7058 (m-80) REVERT: J 171 MET cc_start: 0.8391 (mmm) cc_final: 0.8061 (mmm) REVERT: J 362 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7740 (pp) REVERT: J 484 GLN cc_start: 0.8222 (mt0) cc_final: 0.7677 (mm-40) REVERT: J 627 ILE cc_start: 0.7299 (mm) cc_final: 0.7010 (tt) REVERT: J 637 ASN cc_start: 0.8013 (m-40) cc_final: 0.7575 (m110) REVERT: J 786 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8184 (mt) REVERT: J 810 ASP cc_start: 0.7676 (m-30) cc_final: 0.7433 (m-30) REVERT: J 814 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.6661 (mmm160) REVERT: J 1081 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.8424 (pt) REVERT: J 1151 LEU cc_start: 0.7082 (OUTLIER) cc_final: 0.6741 (tp) REVERT: J 1219 GLU cc_start: 0.8031 (tt0) cc_final: 0.7687 (tt0) REVERT: J 1269 GLU cc_start: 0.7009 (mt-10) cc_final: 0.6633 (tt0) REVERT: J 1283 ASP cc_start: 0.8431 (m-30) cc_final: 0.7976 (m-30) REVERT: K 56 THR cc_start: 0.8795 (m) cc_final: 0.8085 (p) REVERT: K 80 PHE cc_start: 0.8401 (t80) cc_final: 0.8122 (t80) REVERT: K 204 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.8281 (ptt90) REVERT: K 333 THR cc_start: 0.7847 (p) cc_final: 0.7527 (p) REVERT: K 355 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.7631 (mt) REVERT: K 369 MET cc_start: 0.7564 (mmm) cc_final: 0.7124 (mmp) REVERT: K 432 ASN cc_start: 0.7347 (t0) cc_final: 0.6967 (t0) REVERT: K 475 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.8120 (mmm) REVERT: K 486 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7104 (mm-30) REVERT: K 510 ASN cc_start: 0.8807 (t0) cc_final: 0.8374 (t0) REVERT: K 580 GLU cc_start: 0.7879 (tt0) cc_final: 0.7611 (tt0) REVERT: K 614 ASP cc_start: 0.8369 (t0) cc_final: 0.8103 (t70) REVERT: K 618 HIS cc_start: 0.7586 (OUTLIER) cc_final: 0.6874 (m-70) REVERT: K 881 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7946 (mm) REVERT: K 888 GLU cc_start: 0.8048 (pm20) cc_final: 0.7847 (mt-10) REVERT: K 1006 MET cc_start: 0.8468 (mmt) cc_final: 0.8064 (mmt) REVERT: K 1063 ILE cc_start: 0.7667 (mm) cc_final: 0.7357 (mt) REVERT: K 1095 CYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8162 (p) REVERT: K 1283 ASP cc_start: 0.7946 (m-30) cc_final: 0.7537 (m-30) REVERT: K 1313 ASN cc_start: 0.8164 (t0) cc_final: 0.7832 (t0) REVERT: L 31 MET cc_start: 0.8718 (OUTLIER) cc_final: 0.8190 (ttt) REVERT: L 110 ARG cc_start: 0.8514 (mtp85) cc_final: 0.8279 (mtp85) REVERT: L 155 GLU cc_start: 0.7500 (OUTLIER) cc_final: 0.6620 (tm-30) REVERT: L 198 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7377 (mp0) REVERT: L 241 LYS cc_start: 0.8407 (mtmt) cc_final: 0.7887 (mptt) REVERT: L 357 MET cc_start: 0.8226 (OUTLIER) cc_final: 0.7945 (mtm) REVERT: L 364 GLU cc_start: 0.4678 (OUTLIER) cc_final: 0.4441 (pm20) REVERT: L 646 VAL cc_start: 0.8120 (OUTLIER) cc_final: 0.7716 (m) REVERT: L 862 GLU cc_start: 0.6470 (OUTLIER) cc_final: 0.5002 (tp30) REVERT: L 867 ASP cc_start: 0.7101 (t0) cc_final: 0.6510 (t0) REVERT: L 921 CYS cc_start: 0.7965 (p) cc_final: 0.7382 (p) REVERT: L 1024 THR cc_start: 0.7924 (p) cc_final: 0.7667 (p) REVERT: L 1280 LYS cc_start: 0.8528 (mttp) cc_final: 0.8288 (mmmt) REVERT: M 30 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7053 (mt-10) REVERT: M 59 ASN cc_start: 0.8180 (p0) cc_final: 0.7861 (p0) REVERT: M 142 THR cc_start: 0.6733 (OUTLIER) cc_final: 0.6338 (t) REVERT: M 245 ARG cc_start: 0.7191 (mtt-85) cc_final: 0.6944 (mtt-85) REVERT: M 361 ARG cc_start: 0.7321 (mtp85) cc_final: 0.7089 (mtp85) REVERT: M 475 MET cc_start: 0.8281 (mmm) cc_final: 0.7391 (mtm) REVERT: M 477 ARG cc_start: 0.7122 (ptp-170) cc_final: 0.6500 (ptp-110) REVERT: M 739 LEU cc_start: 0.7520 (OUTLIER) cc_final: 0.7004 (mt) REVERT: M 942 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8486 (m-80) REVERT: M 1006 MET cc_start: 0.8467 (OUTLIER) cc_final: 0.8172 (mtp) REVERT: M 1151 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8138 (mm) REVERT: N 27 GLU cc_start: 0.6961 (mt-10) cc_final: 0.6658 (mp0) REVERT: O 74 ARG cc_start: 0.7579 (mtp180) cc_final: 0.6814 (mmt180) REVERT: Q 42 THR cc_start: 0.7436 (p) cc_final: 0.7194 (p) REVERT: R 44 LEU cc_start: 0.7363 (OUTLIER) cc_final: 0.6386 (mp) REVERT: S 37 HIS cc_start: 0.7613 (OUTLIER) cc_final: 0.6661 (t-90) REVERT: T 258 ASP cc_start: 0.7606 (m-30) cc_final: 0.7371 (m-30) REVERT: U 39 HIS cc_start: 0.7641 (t70) cc_final: 0.7422 (t70) REVERT: U 83 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7941 (mt) REVERT: U 159 ASP cc_start: 0.7630 (t70) cc_final: 0.7216 (t0) REVERT: U 160 ARG cc_start: 0.8122 (mmm-85) cc_final: 0.7861 (mtp180) REVERT: U 171 GLN cc_start: 0.7363 (OUTLIER) cc_final: 0.6950 (mt0) REVERT: U 178 ARG cc_start: 0.8180 (OUTLIER) cc_final: 0.7978 (mtt180) REVERT: U 197 MET cc_start: 0.8618 (mtm) cc_final: 0.8252 (mtt) REVERT: U 226 ASP cc_start: 0.6523 (t0) cc_final: 0.6073 (m-30) REVERT: V 54 HIS cc_start: 0.5263 (OUTLIER) cc_final: 0.4328 (m90) REVERT: X 1 MET cc_start: 0.6701 (mmt) cc_final: 0.5345 (mmt) REVERT: X 42 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.8068 (mtpt) REVERT: X 91 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8150 (tp) REVERT: X 197 MET cc_start: 0.7477 (mtm) cc_final: 0.7217 (mtm) REVERT: X 274 MET cc_start: 0.8538 (mmt) cc_final: 0.8229 (mmp) REVERT: Y 60 ARG cc_start: 0.7002 (tpp-160) cc_final: 0.6580 (tpp-160) REVERT: Y 73 MET cc_start: 0.8293 (ttm) cc_final: 0.8013 (ttt) REVERT: Y 147 ASN cc_start: 0.7827 (t0) cc_final: 0.7393 (m-40) REVERT: Y 164 GLU cc_start: 0.7672 (tt0) cc_final: 0.7316 (tt0) REVERT: Y 265 ILE cc_start: 0.8253 (mm) cc_final: 0.7996 (mt) REVERT: Y 278 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.7925 (mt) REVERT: Z 20 LEU cc_start: 0.7442 (mt) cc_final: 0.7052 (tt) REVERT: Z 24 THR cc_start: 0.8021 (OUTLIER) cc_final: 0.7471 (t) REVERT: Z 63 TYR cc_start: 0.8344 (t80) cc_final: 0.7985 (t80) REVERT: Z 119 ARG cc_start: 0.6680 (mpp80) cc_final: 0.6212 (mmm160) REVERT: Z 139 SER cc_start: 0.8384 (p) cc_final: 0.8069 (m) REVERT: Z 144 LEU cc_start: 0.7978 (pt) cc_final: 0.7261 (mt) REVERT: Z 148 ILE cc_start: 0.8063 (pt) cc_final: 0.7773 (pt) REVERT: Z 209 LEU cc_start: 0.7030 (OUTLIER) cc_final: 0.6594 (tt) outliers start: 458 outliers final: 366 residues processed: 1835 average time/residue: 0.8602 time to fit residues: 2677.5862 Evaluate side-chains 1892 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 1477 time to evaluate : 7.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 3 THR Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 163 PHE Chi-restraints excluded: chain G residue 315 ARG Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 408 ARG Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 761 ASP Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 921 CYS Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1067 GLU Chi-restraints excluded: chain H residue 1077 VAL Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1311 ILE Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 479 LEU Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1034 LEU Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1056 SER Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1291 ASP Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 292 THR Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 443 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 693 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1121 VAL Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 126 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 161 LEU Chi-restraints excluded: chain K residue 204 ARG Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 292 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 475 MET Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 538 ASP Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 693 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1028 ILE Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1095 CYS Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain K residue 1359 ILE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 357 MET Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 504 GLU Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 646 VAL 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 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1094 THR Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 255 LEU Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 412 SER Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 530 TYR Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 655 THR Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1151 LEU Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 37 HIS Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 164 GLU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 231 LEU Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 176 GLU Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain X residue 293 VAL Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 184 LEU Chi-restraints excluded: chain Z residue 209 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 647 optimal weight: 0.7980 chunk 1042 optimal weight: 20.0000 chunk 636 optimal weight: 5.9990 chunk 494 optimal weight: 4.9990 chunk 724 optimal weight: 9.9990 chunk 1093 optimal weight: 8.9990 chunk 1006 optimal weight: 5.9990 chunk 871 optimal weight: 20.0000 chunk 90 optimal weight: 4.9990 chunk 672 optimal weight: 6.9990 chunk 534 optimal weight: 5.9990 overall best weight: 4.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A2234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 548 HIS H 278 ASN H 462 GLN H 620 ASN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1350 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1350 HIS J1061 ASN J1111 GLN J1223 GLN J1230 ASN ** K 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 158 HIS ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 341 ASN M1255 ASN N 37 HIS V 14 HIS ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7873 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 : 0.004 0.057 89967 Z= 0.267 Angle : 0.603 12.624 122362 Z= 0.306 Chirality : 0.043 0.307 14148 Planarity : 0.005 0.058 15735 Dihedral : 5.202 74.215 12199 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.16 % Favored : 95.80 % Rotamer: Outliers : 4.70 % Allowed : 16.16 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.11 (0.08), residues: 10969 helix: 0.62 (0.08), residues: 4315 sheet: 0.03 (0.12), residues: 1583 loop : -0.62 (0.09), residues: 5071 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP G 336 HIS 0.013 0.001 HIS J 618 PHE 0.025 0.002 PHE K 50 TYR 0.023 0.002 TYR T 172 ARG 0.008 0.000 ARG O 19 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21938 Ramachandran restraints generated. 10969 Oldfield, 0 Emsley, 10969 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1927 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 455 poor density : 1472 time to evaluate : 7.774 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 62 ARG cc_start: 0.7312 (ttp80) cc_final: 0.7006 (ttm170) REVERT: F 33 ARG cc_start: 0.7021 (tpp80) cc_final: 0.6788 (mmm-85) REVERT: F 76 CYS cc_start: 0.1987 (OUTLIER) cc_final: 0.0965 (p) REVERT: G 73 GLU cc_start: 0.8353 (mm-30) cc_final: 0.8123 (mm-30) REVERT: G 141 LEU cc_start: 0.8326 (OUTLIER) cc_final: 0.8007 (tt) REVERT: G 408 ARG cc_start: 0.7754 (OUTLIER) cc_final: 0.6720 (mmm160) REVERT: G 416 ASP cc_start: 0.7653 (t0) cc_final: 0.7148 (t0) REVERT: G 432 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8503 (mp) REVERT: G 442 ARG cc_start: 0.6837 (mtm110) cc_final: 0.6542 (mtm180) REVERT: G 448 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7016 (pt0) REVERT: G 520 VAL cc_start: 0.8789 (p) cc_final: 0.8378 (t) REVERT: H 31 MET cc_start: 0.8073 (ttp) cc_final: 0.7686 (ttp) REVERT: H 110 ARG cc_start: 0.6560 (mtt90) cc_final: 0.5835 (ttt180) REVERT: H 284 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.7006 (mpt) REVERT: H 467 ARG cc_start: 0.8089 (mtp180) cc_final: 0.7794 (mtp-110) REVERT: H 502 ARG cc_start: 0.5690 (OUTLIER) cc_final: 0.4065 (ptp-170) REVERT: H 545 ASN cc_start: 0.6850 (OUTLIER) cc_final: 0.6409 (p0) REVERT: H 555 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.8182 (mtt180) REVERT: H 608 GLU cc_start: 0.7157 (mp0) cc_final: 0.6732 (mp0) REVERT: H 616 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.8164 (mp) REVERT: H 761 ASP cc_start: 0.7262 (OUTLIER) cc_final: 0.6853 (m-30) REVERT: H 888 GLU cc_start: 0.8427 (mp0) cc_final: 0.8150 (mp0) REVERT: H 1006 MET cc_start: 0.8164 (mmm) cc_final: 0.7864 (mmm) REVERT: H 1046 MET cc_start: 0.8375 (mmt) cc_final: 0.8158 (mmp) REVERT: H 1080 ASN cc_start: 0.8751 (OUTLIER) cc_final: 0.8305 (t0) REVERT: H 1085 ASP cc_start: 0.7277 (t0) cc_final: 0.6704 (t0) REVERT: H 1086 MET cc_start: 0.8976 (mmm) cc_final: 0.7881 (mmm) REVERT: H 1246 THR cc_start: 0.8386 (t) cc_final: 0.8126 (m) REVERT: H 1308 GLU cc_start: 0.6493 (mm-30) cc_final: 0.5833 (mt-10) REVERT: H 1320 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7389 (mt-10) REVERT: I 8 GLU cc_start: 0.3500 (mm-30) cc_final: 0.3045 (mm-30) REVERT: I 9 LEU cc_start: 0.8546 (tp) cc_final: 0.8250 (mt) REVERT: I 141 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.5548 (mp0) REVERT: I 165 LYS cc_start: 0.8538 (mttt) cc_final: 0.8070 (mttm) REVERT: I 295 THR cc_start: 0.8815 (OUTLIER) cc_final: 0.8576 (p) REVERT: I 479 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8436 (mt) REVERT: I 543 GLN cc_start: 0.8856 (tp40) cc_final: 0.8596 (mm110) REVERT: I 620 ASN cc_start: 0.7441 (OUTLIER) cc_final: 0.6827 (m-40) REVERT: I 659 GLU cc_start: 0.6775 (tp30) cc_final: 0.6521 (tp30) REVERT: I 1080 ASN cc_start: 0.8423 (m110) cc_final: 0.8066 (m110) REVERT: I 1123 ARG cc_start: 0.8078 (ttm-80) cc_final: 0.7502 (ttm110) REVERT: I 1270 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.6351 (mp0) REVERT: J 65 TYR cc_start: 0.7631 (m-10) cc_final: 0.7019 (m-80) REVERT: J 171 MET cc_start: 0.8412 (mmm) cc_final: 0.8083 (mmm) REVERT: J 362 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7853 (pp) REVERT: J 484 GLN cc_start: 0.8226 (mt0) cc_final: 0.7671 (mm-40) REVERT: J 627 ILE cc_start: 0.7348 (mm) cc_final: 0.7046 (tt) REVERT: J 637 ASN cc_start: 0.8174 (m-40) cc_final: 0.7546 (m110) REVERT: J 786 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8222 (mt) REVERT: J 814 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.6596 (mmm160) REVERT: J 1006 MET cc_start: 0.8974 (mtp) cc_final: 0.8578 (mtt) REVERT: J 1081 ILE cc_start: 0.8716 (OUTLIER) cc_final: 0.8448 (pt) REVERT: J 1151 LEU cc_start: 0.7194 (OUTLIER) cc_final: 0.6881 (tp) REVERT: J 1219 GLU cc_start: 0.8062 (tt0) cc_final: 0.7713 (tt0) REVERT: J 1223 GLN cc_start: 0.6822 (tt0) cc_final: 0.6565 (tp40) REVERT: J 1269 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6643 (tt0) REVERT: J 1283 ASP cc_start: 0.8465 (m-30) cc_final: 0.8010 (m-30) REVERT: K 56 THR cc_start: 0.8869 (m) cc_final: 0.8165 (p) REVERT: K 80 PHE cc_start: 0.8427 (t80) cc_final: 0.8135 (t80) REVERT: K 204 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8326 (ptt90) REVERT: K 369 MET cc_start: 0.7519 (mmm) cc_final: 0.7093 (mmp) REVERT: K 475 MET cc_start: 0.8724 (OUTLIER) cc_final: 0.8078 (mmm) REVERT: K 486 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7052 (mm-30) REVERT: K 510 ASN cc_start: 0.8831 (t0) cc_final: 0.8397 (t0) REVERT: K 580 GLU cc_start: 0.7917 (tt0) cc_final: 0.7654 (tt0) REVERT: K 614 ASP cc_start: 0.8464 (t0) cc_final: 0.8200 (t0) REVERT: K 618 HIS cc_start: 0.7622 (OUTLIER) cc_final: 0.6813 (m-70) REVERT: K 637 ASN cc_start: 0.7908 (m-40) cc_final: 0.7636 (m-40) REVERT: K 881 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7942 (mm) REVERT: K 888 GLU cc_start: 0.8380 (pm20) cc_final: 0.7770 (mt-10) REVERT: K 1006 MET cc_start: 0.8514 (mmt) cc_final: 0.7986 (mmt) REVERT: K 1063 ILE cc_start: 0.7695 (mm) cc_final: 0.7356 (mt) REVERT: K 1095 CYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8149 (p) REVERT: K 1283 ASP cc_start: 0.7933 (m-30) cc_final: 0.7360 (m-30) REVERT: K 1313 ASN cc_start: 0.8212 (t0) cc_final: 0.7867 (t0) REVERT: K 1334 GLU cc_start: 0.8075 (tt0) cc_final: 0.7839 (tt0) REVERT: L 110 ARG cc_start: 0.8511 (mtp85) cc_final: 0.8279 (mtp85) REVERT: L 155 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.6670 (tm-30) REVERT: L 198 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7385 (mp0) REVERT: L 241 LYS cc_start: 0.8423 (mtmt) cc_final: 0.7883 (mptt) REVERT: L 364 GLU cc_start: 0.4753 (OUTLIER) cc_final: 0.4473 (pm20) REVERT: L 646 VAL cc_start: 0.8154 (OUTLIER) cc_final: 0.7755 (m) REVERT: L 862 GLU cc_start: 0.6510 (OUTLIER) cc_final: 0.5047 (tp30) REVERT: L 867 ASP cc_start: 0.6858 (t0) cc_final: 0.6212 (t0) REVERT: L 921 CYS cc_start: 0.8003 (p) cc_final: 0.7505 (p) REVERT: L 1024 THR cc_start: 0.7997 (p) cc_final: 0.7721 (p) REVERT: L 1280 LYS cc_start: 0.8558 (mttp) cc_final: 0.8324 (mmmt) REVERT: M 30 GLU cc_start: 0.7432 (mt-10) cc_final: 0.6993 (mt-10) REVERT: M 59 ASN cc_start: 0.8182 (p0) cc_final: 0.7839 (p0) REVERT: M 60 ARG cc_start: 0.6201 (OUTLIER) cc_final: 0.3450 (mtt180) REVERT: M 142 THR cc_start: 0.6719 (OUTLIER) cc_final: 0.6345 (t) REVERT: M 209 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.6893 (mtp85) REVERT: M 245 ARG cc_start: 0.7233 (mtt-85) cc_final: 0.6941 (mtt-85) REVERT: M 361 ARG cc_start: 0.7386 (mtp85) cc_final: 0.7090 (mtp85) REVERT: M 475 MET cc_start: 0.8338 (mmm) cc_final: 0.7351 (mtm) REVERT: M 477 ARG cc_start: 0.7238 (ptp-170) cc_final: 0.6547 (ptp-110) REVERT: M 739 LEU cc_start: 0.7563 (OUTLIER) cc_final: 0.6956 (mt) REVERT: M 942 PHE cc_start: 0.9099 (OUTLIER) cc_final: 0.8634 (m-80) REVERT: M 954 ASP cc_start: 0.6919 (OUTLIER) cc_final: 0.6513 (t0) REVERT: M 1006 MET cc_start: 0.8505 (OUTLIER) cc_final: 0.8198 (mtp) REVERT: M 1106 MET cc_start: 0.7467 (mtt) cc_final: 0.7257 (mtt) REVERT: M 1151 LEU cc_start: 0.8385 (mm) cc_final: 0.8093 (mm) REVERT: N 27 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6675 (mp0) REVERT: Q 42 THR cc_start: 0.7513 (p) cc_final: 0.7294 (p) REVERT: R 44 LEU cc_start: 0.7556 (OUTLIER) cc_final: 0.6666 (mp) REVERT: S 37 HIS cc_start: 0.7654 (OUTLIER) cc_final: 0.6705 (t-90) REVERT: T 258 ASP cc_start: 0.7598 (m-30) cc_final: 0.7373 (m-30) REVERT: U 23 LYS cc_start: 0.7938 (ptpt) cc_final: 0.7710 (mtpt) REVERT: U 39 HIS cc_start: 0.7662 (t70) cc_final: 0.7437 (t70) REVERT: U 83 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7969 (mt) REVERT: U 159 ASP cc_start: 0.7639 (t70) cc_final: 0.7164 (t0) REVERT: U 160 ARG cc_start: 0.8252 (mmm-85) cc_final: 0.7982 (mtp180) REVERT: U 171 GLN cc_start: 0.7375 (OUTLIER) cc_final: 0.6987 (mt0) REVERT: U 178 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.8041 (mtt180) REVERT: U 197 MET cc_start: 0.8655 (mtm) cc_final: 0.8308 (mtt) REVERT: U 226 ASP cc_start: 0.6526 (t0) cc_final: 0.6086 (m-30) REVERT: V 36 GLN cc_start: 0.8083 (OUTLIER) cc_final: 0.7438 (pp30) REVERT: V 54 HIS cc_start: 0.5308 (OUTLIER) cc_final: 0.4320 (m90) REVERT: W 249 GLN cc_start: 0.9053 (OUTLIER) cc_final: 0.8831 (pt0) REVERT: X 1 MET cc_start: 0.6649 (mmt) cc_final: 0.5304 (mmt) REVERT: X 91 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8086 (tp) REVERT: X 197 MET cc_start: 0.7627 (mtm) cc_final: 0.7399 (mtm) REVERT: X 274 MET cc_start: 0.8540 (mmt) cc_final: 0.8236 (mmp) REVERT: Y 60 ARG cc_start: 0.7011 (tpp-160) cc_final: 0.6785 (tpp-160) REVERT: Y 73 MET cc_start: 0.8476 (ttm) cc_final: 0.8171 (ttt) REVERT: Y 147 ASN cc_start: 0.7797 (t0) cc_final: 0.7366 (m-40) REVERT: Y 265 ILE cc_start: 0.8307 (mm) cc_final: 0.8042 (mt) REVERT: Y 278 LEU cc_start: 0.8352 (OUTLIER) cc_final: 0.8032 (mt) REVERT: Z 24 THR cc_start: 0.8034 (OUTLIER) cc_final: 0.7483 (t) REVERT: Z 63 TYR cc_start: 0.8355 (t80) cc_final: 0.7999 (t80) REVERT: Z 148 ILE cc_start: 0.8163 (pt) cc_final: 0.7896 (pt) REVERT: Z 209 LEU cc_start: 0.7066 (OUTLIER) cc_final: 0.6652 (tt) outliers start: 455 outliers final: 394 residues processed: 1792 average time/residue: 0.9570 time to fit residues: 2929.3764 Evaluate side-chains 1901 residues out of total 9685 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1457 time to evaluate : 6.832 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 3 THR Chi-restraints excluded: chain G residue 48 VAL Chi-restraints excluded: chain G residue 69 SER Chi-restraints excluded: chain G residue 76 VAL Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 115 THR Chi-restraints excluded: chain G residue 116 LEU Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 146 THR Chi-restraints excluded: chain G residue 315 ARG Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 332 VAL Chi-restraints excluded: chain G residue 402 VAL Chi-restraints excluded: chain G residue 408 ARG Chi-restraints excluded: chain G residue 432 LEU Chi-restraints excluded: chain G residue 478 VAL Chi-restraints excluded: chain G residue 484 GLN Chi-restraints excluded: chain G residue 572 VAL Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 139 LEU Chi-restraints excluded: chain H residue 197 VAL Chi-restraints excluded: chain H residue 284 MET Chi-restraints excluded: chain H residue 292 THR Chi-restraints excluded: chain H residue 386 GLU Chi-restraints excluded: chain H residue 399 LEU Chi-restraints excluded: chain H residue 415 LYS Chi-restraints excluded: chain H residue 443 VAL Chi-restraints excluded: chain H residue 447 LYS Chi-restraints excluded: chain H residue 481 CYS Chi-restraints excluded: chain H residue 502 ARG Chi-restraints excluded: chain H residue 519 THR Chi-restraints excluded: chain H residue 533 LEU Chi-restraints excluded: chain H residue 545 ASN Chi-restraints excluded: chain H residue 553 THR Chi-restraints excluded: chain H residue 555 ARG Chi-restraints excluded: chain H residue 601 VAL Chi-restraints excluded: chain H residue 602 THR Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 627 ILE Chi-restraints excluded: chain H residue 680 VAL Chi-restraints excluded: chain H residue 685 THR Chi-restraints excluded: chain H residue 687 ILE Chi-restraints excluded: chain H residue 720 VAL Chi-restraints excluded: chain H residue 728 GLU Chi-restraints excluded: chain H residue 761 ASP Chi-restraints excluded: chain H residue 764 GLU Chi-restraints excluded: chain H residue 921 CYS Chi-restraints excluded: chain H residue 925 THR Chi-restraints excluded: chain H residue 982 GLU Chi-restraints excluded: chain H residue 1055 THR Chi-restraints excluded: chain H residue 1077 VAL Chi-restraints excluded: chain H residue 1078 THR Chi-restraints excluded: chain H residue 1080 ASN Chi-restraints excluded: chain H residue 1088 LEU Chi-restraints excluded: chain H residue 1093 ASN Chi-restraints excluded: chain H residue 1100 ASN Chi-restraints excluded: chain H residue 1137 VAL Chi-restraints excluded: chain H residue 1146 GLU Chi-restraints excluded: chain H residue 1151 LEU Chi-restraints excluded: chain H residue 1175 ILE Chi-restraints excluded: chain H residue 1208 GLU Chi-restraints excluded: chain H residue 1296 ASP Chi-restraints excluded: chain H residue 1299 THR Chi-restraints excluded: chain H residue 1335 THR Chi-restraints excluded: chain H residue 1349 THR Chi-restraints excluded: chain H residue 1350 HIS Chi-restraints excluded: chain H residue 1355 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 86 LEU Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 116 VAL Chi-restraints excluded: chain I residue 135 CYS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 201 THR Chi-restraints excluded: chain I residue 280 MET Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 295 THR Chi-restraints excluded: chain I residue 301 THR Chi-restraints excluded: chain I residue 308 SER Chi-restraints excluded: chain I residue 321 ILE Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 397 VAL Chi-restraints excluded: chain I residue 404 ASP Chi-restraints excluded: chain I residue 410 VAL Chi-restraints excluded: chain I residue 426 THR Chi-restraints excluded: chain I residue 432 ASN Chi-restraints excluded: chain I residue 441 ASP Chi-restraints excluded: chain I residue 444 ASP Chi-restraints excluded: chain I residue 479 LEU Chi-restraints excluded: chain I residue 481 CYS Chi-restraints excluded: chain I residue 502 ARG Chi-restraints excluded: chain I residue 530 TYR Chi-restraints excluded: chain I residue 542 CYS Chi-restraints excluded: chain I residue 545 ASN Chi-restraints excluded: chain I residue 553 THR Chi-restraints excluded: chain I residue 615 VAL Chi-restraints excluded: chain I residue 620 ASN Chi-restraints excluded: chain I residue 622 ASP Chi-restraints excluded: chain I residue 670 LEU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 727 MET Chi-restraints excluded: chain I residue 753 ASP Chi-restraints excluded: chain I residue 763 ASP Chi-restraints excluded: chain I residue 775 ASP Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 954 ASP Chi-restraints excluded: chain I residue 1008 LEU Chi-restraints excluded: chain I residue 1034 LEU Chi-restraints excluded: chain I residue 1044 VAL Chi-restraints excluded: chain I residue 1055 THR Chi-restraints excluded: chain I residue 1056 SER Chi-restraints excluded: chain I residue 1057 VAL Chi-restraints excluded: chain I residue 1071 ILE Chi-restraints excluded: chain I residue 1074 THR Chi-restraints excluded: chain I residue 1078 THR Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1084 VAL Chi-restraints excluded: chain I residue 1095 CYS Chi-restraints excluded: chain I residue 1100 ASN Chi-restraints excluded: chain I residue 1102 VAL Chi-restraints excluded: chain I residue 1177 THR Chi-restraints excluded: chain I residue 1179 VAL Chi-restraints excluded: chain I residue 1243 LEU Chi-restraints excluded: chain I residue 1254 TYR Chi-restraints excluded: chain I residue 1270 GLU Chi-restraints excluded: chain I residue 1287 LEU Chi-restraints excluded: chain I residue 1291 ASP Chi-restraints excluded: chain I residue 1302 VAL Chi-restraints excluded: chain I residue 1329 THR Chi-restraints excluded: chain I residue 1359 ILE Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 115 MET Chi-restraints excluded: chain J residue 139 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 291 ILE Chi-restraints excluded: chain J residue 292 THR Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 362 LEU Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 397 VAL Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 443 VAL Chi-restraints excluded: chain J residue 449 LEU Chi-restraints excluded: chain J residue 481 CYS Chi-restraints excluded: chain J residue 517 VAL Chi-restraints excluded: chain J residue 519 THR Chi-restraints excluded: chain J residue 544 GLU Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 685 THR Chi-restraints excluded: chain J residue 687 ILE Chi-restraints excluded: chain J residue 693 LEU Chi-restraints excluded: chain J residue 744 ILE Chi-restraints excluded: chain J residue 754 VAL Chi-restraints excluded: chain J residue 763 ASP Chi-restraints excluded: chain J residue 786 LEU Chi-restraints excluded: chain J residue 814 ARG Chi-restraints excluded: chain J residue 861 VAL Chi-restraints excluded: chain J residue 864 VAL Chi-restraints excluded: chain J residue 937 VAL Chi-restraints excluded: chain J residue 961 THR Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1048 LEU Chi-restraints excluded: chain J residue 1057 VAL Chi-restraints excluded: chain J residue 1059 ILE Chi-restraints excluded: chain J residue 1077 VAL Chi-restraints excluded: chain J residue 1078 THR Chi-restraints excluded: chain J residue 1081 ILE Chi-restraints excluded: chain J residue 1121 VAL Chi-restraints excluded: chain J residue 1137 VAL Chi-restraints excluded: chain J residue 1151 LEU Chi-restraints excluded: chain J residue 1152 THR Chi-restraints excluded: chain J residue 1175 ILE Chi-restraints excluded: chain J residue 1177 THR Chi-restraints excluded: chain J residue 1239 LEU Chi-restraints excluded: chain J residue 1367 LEU Chi-restraints excluded: chain K residue 46 TYR Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 91 MET Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 108 THR Chi-restraints excluded: chain K residue 112 THR Chi-restraints excluded: chain K residue 113 THR Chi-restraints excluded: chain K residue 126 THR Chi-restraints excluded: chain K residue 127 ILE Chi-restraints excluded: chain K residue 161 LEU Chi-restraints excluded: chain K residue 204 ARG Chi-restraints excluded: chain K residue 229 LEU Chi-restraints excluded: chain K residue 251 THR Chi-restraints excluded: chain K residue 292 THR Chi-restraints excluded: chain K residue 296 VAL Chi-restraints excluded: chain K residue 355 LEU Chi-restraints excluded: chain K residue 375 VAL Chi-restraints excluded: chain K residue 420 VAL Chi-restraints excluded: chain K residue 434 ASP Chi-restraints excluded: chain K residue 444 ASP Chi-restraints excluded: chain K residue 475 MET Chi-restraints excluded: chain K residue 486 GLU Chi-restraints excluded: chain K residue 517 VAL Chi-restraints excluded: chain K residue 538 ASP Chi-restraints excluded: chain K residue 545 ASN Chi-restraints excluded: chain K residue 609 LEU Chi-restraints excluded: chain K residue 618 HIS Chi-restraints excluded: chain K residue 629 THR Chi-restraints excluded: chain K residue 644 LEU Chi-restraints excluded: chain K residue 693 LEU Chi-restraints excluded: chain K residue 754 VAL Chi-restraints excluded: chain K residue 881 LEU Chi-restraints excluded: chain K residue 1015 ILE Chi-restraints excluded: chain K residue 1024 THR Chi-restraints excluded: chain K residue 1035 THR Chi-restraints excluded: chain K residue 1047 LEU Chi-restraints excluded: chain K residue 1065 THR Chi-restraints excluded: chain K residue 1077 VAL Chi-restraints excluded: chain K residue 1095 CYS Chi-restraints excluded: chain K residue 1099 VAL Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1179 VAL Chi-restraints excluded: chain K residue 1183 VAL Chi-restraints excluded: chain K residue 1207 THR Chi-restraints excluded: chain K residue 1219 GLU Chi-restraints excluded: chain K residue 1252 LEU Chi-restraints excluded: chain K residue 1303 CYS Chi-restraints excluded: chain K residue 1307 THR Chi-restraints excluded: chain K residue 1329 THR Chi-restraints excluded: chain K residue 1359 ILE Chi-restraints excluded: chain L residue 31 MET Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 88 THR Chi-restraints excluded: chain L residue 112 THR Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LEU Chi-restraints excluded: chain L residue 224 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 260 THR Chi-restraints excluded: chain L residue 292 THR Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain L residue 301 THR Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 355 LEU Chi-restraints excluded: chain L residue 357 MET Chi-restraints excluded: chain L residue 364 GLU Chi-restraints excluded: chain L residue 397 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain L residue 441 ASP Chi-restraints excluded: chain L residue 443 VAL Chi-restraints excluded: chain L residue 478 LEU Chi-restraints excluded: chain L residue 501 VAL Chi-restraints excluded: chain L residue 504 GLU Chi-restraints excluded: chain L residue 545 ASN Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 618 HIS Chi-restraints excluded: chain L residue 620 ASN Chi-restraints excluded: chain L residue 645 LEU Chi-restraints excluded: chain L residue 646 VAL 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 751 VAL Chi-restraints excluded: chain L residue 770 ASP Chi-restraints excluded: chain L residue 793 THR Chi-restraints excluded: chain L residue 862 GLU Chi-restraints excluded: chain L residue 883 VAL Chi-restraints excluded: chain L residue 947 THR Chi-restraints excluded: chain L residue 1034 LEU Chi-restraints excluded: chain L residue 1044 VAL Chi-restraints excluded: chain L residue 1058 ILE Chi-restraints excluded: chain L residue 1084 VAL Chi-restraints excluded: chain L residue 1094 THR Chi-restraints excluded: chain L residue 1102 VAL Chi-restraints excluded: chain L residue 1106 MET Chi-restraints excluded: chain L residue 1147 THR Chi-restraints excluded: chain L residue 1179 VAL Chi-restraints excluded: chain L residue 1200 LEU Chi-restraints excluded: chain L residue 1284 GLU Chi-restraints excluded: chain L residue 1299 THR Chi-restraints excluded: chain L residue 1304 VAL Chi-restraints excluded: chain L residue 1322 LEU Chi-restraints excluded: chain L residue 1349 THR Chi-restraints excluded: chain L residue 1360 ILE Chi-restraints excluded: chain M residue 15 ILE Chi-restraints excluded: chain M residue 60 ARG Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 86 LEU Chi-restraints excluded: chain M residue 112 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain M residue 121 GLU Chi-restraints excluded: chain M residue 126 THR Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 142 THR Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 209 ARG Chi-restraints excluded: chain M residue 255 LEU Chi-restraints excluded: chain M residue 297 SER Chi-restraints excluded: chain M residue 321 ILE Chi-restraints excluded: chain M residue 358 ASP Chi-restraints excluded: chain M residue 397 VAL Chi-restraints excluded: chain M residue 412 SER Chi-restraints excluded: chain M residue 443 VAL Chi-restraints excluded: chain M residue 444 ASP Chi-restraints excluded: chain M residue 454 LEU Chi-restraints excluded: chain M residue 530 TYR Chi-restraints excluded: chain M residue 545 ASN Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 618 HIS Chi-restraints excluded: chain M residue 687 ILE Chi-restraints excluded: chain M residue 695 ASN Chi-restraints excluded: chain M residue 739 LEU Chi-restraints excluded: chain M residue 754 VAL Chi-restraints excluded: chain M residue 761 ASP Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 870 THR Chi-restraints excluded: chain M residue 909 ASP Chi-restraints excluded: chain M residue 942 PHE Chi-restraints excluded: chain M residue 947 THR Chi-restraints excluded: chain M residue 954 ASP Chi-restraints excluded: chain M residue 1006 MET Chi-restraints excluded: chain M residue 1008 LEU Chi-restraints excluded: chain M residue 1055 THR Chi-restraints excluded: chain M residue 1057 VAL Chi-restraints excluded: chain M residue 1071 ILE Chi-restraints excluded: chain M residue 1091 THR Chi-restraints excluded: chain M residue 1095 CYS Chi-restraints excluded: chain M residue 1110 VAL Chi-restraints excluded: chain M residue 1164 THR Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1179 VAL Chi-restraints excluded: chain M residue 1308 GLU Chi-restraints excluded: chain M residue 1327 THR Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 GLU Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain Q residue 71 SER Chi-restraints excluded: chain R residue 26 LEU Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain S residue 32 ILE Chi-restraints excluded: chain S residue 37 HIS Chi-restraints excluded: chain S residue 46 LYS Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain T residue 57 VAL Chi-restraints excluded: chain T residue 118 LEU Chi-restraints excluded: chain T residue 137 THR Chi-restraints excluded: chain T residue 149 VAL Chi-restraints excluded: chain U residue 7 ASN Chi-restraints excluded: chain U residue 11 THR Chi-restraints excluded: chain U residue 76 VAL Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 97 THR Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 164 GLU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 171 GLN Chi-restraints excluded: chain U residue 178 ARG Chi-restraints excluded: chain U residue 188 VAL Chi-restraints excluded: chain U residue 215 THR Chi-restraints excluded: chain U residue 231 LEU Chi-restraints excluded: chain U residue 260 SER Chi-restraints excluded: chain U residue 263 ASP Chi-restraints excluded: chain U residue 290 VAL Chi-restraints excluded: chain U residue 299 SER Chi-restraints excluded: chain V residue 36 GLN Chi-restraints excluded: chain V residue 54 HIS Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 85 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 110 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain V residue 133 VAL Chi-restraints excluded: chain V residue 138 VAL Chi-restraints excluded: chain V residue 147 ASN Chi-restraints excluded: chain V residue 161 SER Chi-restraints excluded: chain V residue 176 THR Chi-restraints excluded: chain V residue 183 THR Chi-restraints excluded: chain V residue 207 VAL Chi-restraints excluded: chain V residue 260 SER Chi-restraints excluded: chain V residue 290 VAL Chi-restraints excluded: chain W residue 18 ASN Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 157 THR Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 176 GLU Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 249 GLN Chi-restraints excluded: chain W residue 288 GLU Chi-restraints excluded: chain X residue 15 LYS Chi-restraints excluded: chain X residue 16 LEU Chi-restraints excluded: chain X residue 31 VAL Chi-restraints excluded: chain X residue 42 LYS Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 91 LEU Chi-restraints excluded: chain X residue 110 VAL Chi-restraints excluded: chain X residue 131 GLU Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain X residue 227 SER Chi-restraints excluded: chain X residue 237 LEU Chi-restraints excluded: chain X residue 293 VAL Chi-restraints excluded: chain Y residue 61 LEU Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 81 ILE Chi-restraints excluded: chain Y residue 87 THR Chi-restraints excluded: chain Y residue 126 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 212 SER Chi-restraints excluded: chain Y residue 271 LEU Chi-restraints excluded: chain Y residue 278 LEU Chi-restraints excluded: chain Y residue 284 GLU Chi-restraints excluded: chain Y residue 289 THR Chi-restraints excluded: chain Y residue 291 CYS Chi-restraints excluded: chain Y residue 303 ILE Chi-restraints excluded: chain Y residue 305 LYS Chi-restraints excluded: chain Z residue 24 THR Chi-restraints excluded: chain Z residue 74 SER Chi-restraints excluded: chain Z residue 75 SER Chi-restraints excluded: chain Z residue 178 MET Chi-restraints excluded: chain Z residue 184 LEU Chi-restraints excluded: chain Z residue 209 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1098 random chunks: chunk 691 optimal weight: 9.9990 chunk 927 optimal weight: 8.9990 chunk 266 optimal weight: 6.9990 chunk 803 optimal weight: 6.9990 chunk 128 optimal weight: 7.9990 chunk 242 optimal weight: 5.9990 chunk 872 optimal weight: 6.9990 chunk 365 optimal weight: 0.9990 chunk 895 optimal weight: 4.9990 chunk 110 optimal weight: 3.9990 chunk 160 optimal weight: 9.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A2234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 548 HIS H 278 ASN H 462 GLN ** H 694 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1350 HIS ** I1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1350 HIS J1230 ASN L 743 ASN ** L 803 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 341 ASN ** M1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 37 HIS V 14 HIS ** X 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.130181 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.118829 restraints weight = 112839.280| |-----------------------------------------------------------------------------| r_work (start): 0.3153 rms_B_bonded: 0.70 r_work: 0.3032 rms_B_bonded: 1.87 restraints_weight: 0.5000 r_work: 0.2928 rms_B_bonded: 3.49 restraints_weight: 0.2500 r_work (final): 0.2928 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7997 moved from start: 0.2164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 89967 Z= 0.267 Angle : 0.604 12.746 122362 Z= 0.307 Chirality : 0.043 0.297 14148 Planarity : 0.005 0.057 15735 Dihedral : 5.229 74.966 12199 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.17 % Favored : 95.79 % Rotamer: Outliers : 4.90 % Allowed : 16.12 % Favored : 78.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.17 % 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: -0.12 (0.08), residues: 10969 helix: 0.62 (0.08), residues: 4292 sheet: 0.02 (0.12), residues: 1586 loop : -0.63 (0.09), residues: 5091 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP G 336 HIS 0.013 0.001 HIS J 618 PHE 0.025 0.002 PHE K 50 TYR 0.021 0.002 TYR J1285 ARG 0.007 0.000 ARG O 19 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34774.27 seconds wall clock time: 602 minutes 21.73 seconds (36141.73 seconds total)