Starting phenix.real_space_refine on Tue Aug 26 21:45:35 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.cif Found real_map, /net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8tdk_41165/08_2025/8tdk_41165.map" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.070 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 84 5.16 5 C 14308 2.51 5 N 3850 2.21 5 O 4032 1.98 5 H 19348 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 14 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 41622 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLU:plan': 11, 'PHE:plan': 17, 'ASN:plan1': 10, 'HIS:plan': 5, 'TRP:plan': 5, 'ARG:plan': 12, 'TYR:plan': 5, 'ASP:plan': 6, 'GLN:plan1': 5} Unresolved non-hydrogen planarities: 379 Restraints were copied for chains: B, C, D, E, F, G Time building chain proxies: 7.10, per 1000 atoms: 0.17 Number of scatterers: 41622 At special positions: 0 Unit cell: (145.2, 147.6, 139.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 84 16.00 O 4032 8.00 N 3850 7.00 C 14308 6.00 H 19348 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 3.19 Conformation dependent library (CDL) restraints added in 1.2 seconds Enol-peptide restraints added in 953.7 nanoseconds 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6440 Finding SS restraints... Secondary structure from input PDB file: 105 helices and 16 sheets defined 69.8% alpha, 12.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.98 Creating SS restraints... Processing helix chain 'A' and resid 166 through 188 Processing helix chain 'A' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS A 192 " --> pdb=" O ILE A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU A 216 " --> pdb=" O PHE A 212 " (cutoff:3.500A) Processing helix chain 'A' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS A 248 " --> pdb=" O HIS A 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER A 249 " --> pdb=" O GLY A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS A 279 " --> pdb=" O PRO A 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN A 315 " --> pdb=" O ASN A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 388 through 396 Processing helix chain 'A' and resid 433 through 443 Processing helix chain 'A' and resid 451 through 459 Processing helix chain 'A' and resid 460 through 468 Processing helix chain 'A' and resid 482 through 533 Processing helix chain 'A' and resid 537 through 555 Processing helix chain 'A' and resid 555 through 571 Processing helix chain 'A' and resid 612 through 616 Processing helix chain 'A' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE A 646 " --> pdb=" O PRO A 642 " (cutoff:3.500A) Processing helix chain 'A' and resid 695 through 718 Processing helix chain 'B' and resid 167 through 188 Processing helix chain 'B' and resid 188 through 193 removed outlier: 4.470A pdb=" N LYS B 192 " --> pdb=" O ILE B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LEU B 216 " --> pdb=" O PHE B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS B 248 " --> pdb=" O HIS B 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER B 249 " --> pdb=" O GLY B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS B 279 " --> pdb=" O PRO B 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN B 315 " --> pdb=" O ASN B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 388 through 396 Processing helix chain 'B' and resid 433 through 443 Processing helix chain 'B' and resid 451 through 459 Processing helix chain 'B' and resid 460 through 468 Processing helix chain 'B' and resid 482 through 533 Processing helix chain 'B' and resid 537 through 555 Processing helix chain 'B' and resid 555 through 571 Processing helix chain 'B' and resid 612 through 616 Processing helix chain 'B' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE B 646 " --> pdb=" O PRO B 642 " (cutoff:3.500A) Processing helix chain 'B' and resid 695 through 718 Processing helix chain 'C' and resid 167 through 188 Processing helix chain 'C' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS C 192 " --> pdb=" O ILE C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LEU C 216 " --> pdb=" O PHE C 212 " (cutoff:3.500A) Processing helix chain 'C' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS C 248 " --> pdb=" O HIS C 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER C 249 " --> pdb=" O GLY C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS C 279 " --> pdb=" O PRO C 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN C 315 " --> pdb=" O ASN C 311 " (cutoff:3.500A) Processing helix chain 'C' and resid 388 through 396 Processing helix chain 'C' and resid 433 through 443 Processing helix chain 'C' and resid 451 through 459 Processing helix chain 'C' and resid 460 through 468 Processing helix chain 'C' and resid 482 through 533 Processing helix chain 'C' and resid 537 through 555 Processing helix chain 'C' and resid 555 through 571 Processing helix chain 'C' and resid 612 through 616 Processing helix chain 'C' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE C 646 " --> pdb=" O PRO C 642 " (cutoff:3.500A) Processing helix chain 'C' and resid 695 through 718 Processing helix chain 'D' and resid 167 through 188 Processing helix chain 'D' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS D 192 " --> pdb=" O ILE D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 232 removed outlier: 4.866A pdb=" N MET D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU D 216 " --> pdb=" O PHE D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS D 248 " --> pdb=" O HIS D 244 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N SER D 249 " --> pdb=" O GLY D 245 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS D 279 " --> pdb=" O PRO D 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN D 315 " --> pdb=" O ASN D 311 " (cutoff:3.500A) Processing helix chain 'D' and resid 388 through 396 Processing helix chain 'D' and resid 433 through 443 Processing helix chain 'D' and resid 451 through 459 Processing helix chain 'D' and resid 460 through 468 Processing helix chain 'D' and resid 482 through 533 Processing helix chain 'D' and resid 537 through 555 Processing helix chain 'D' and resid 555 through 571 Processing helix chain 'D' and resid 612 through 616 Processing helix chain 'D' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE D 646 " --> pdb=" O PRO D 642 " (cutoff:3.500A) Processing helix chain 'D' and resid 695 through 718 Processing helix chain 'E' and resid 167 through 188 Processing helix chain 'E' and resid 188 through 193 removed outlier: 4.470A pdb=" N LYS E 192 " --> pdb=" O ILE E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU E 216 " --> pdb=" O PHE E 212 " (cutoff:3.500A) Processing helix chain 'E' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS E 248 " --> pdb=" O HIS E 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER E 249 " --> pdb=" O GLY E 245 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 334 removed outlier: 4.019A pdb=" N LYS E 279 " --> pdb=" O PRO E 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN E 315 " --> pdb=" O ASN E 311 " (cutoff:3.500A) Processing helix chain 'E' and resid 388 through 396 Processing helix chain 'E' and resid 433 through 443 Processing helix chain 'E' and resid 451 through 459 Processing helix chain 'E' and resid 460 through 468 Processing helix chain 'E' and resid 482 through 533 Processing helix chain 'E' and resid 537 through 555 Processing helix chain 'E' and resid 555 through 571 Processing helix chain 'E' and resid 612 through 616 Processing helix chain 'E' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE E 646 " --> pdb=" O PRO E 642 " (cutoff:3.500A) Processing helix chain 'E' and resid 695 through 718 Processing helix chain 'F' and resid 167 through 188 Processing helix chain 'F' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS F 192 " --> pdb=" O ILE F 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU F 216 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing helix chain 'F' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS F 248 " --> pdb=" O HIS F 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER F 249 " --> pdb=" O GLY F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS F 279 " --> pdb=" O PRO F 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN F 315 " --> pdb=" O ASN F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 388 through 396 Processing helix chain 'F' and resid 433 through 443 Processing helix chain 'F' and resid 451 through 459 Processing helix chain 'F' and resid 460 through 468 Processing helix chain 'F' and resid 482 through 533 Processing helix chain 'F' and resid 537 through 555 Processing helix chain 'F' and resid 555 through 571 Processing helix chain 'F' and resid 612 through 616 Processing helix chain 'F' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE F 646 " --> pdb=" O PRO F 642 " (cutoff:3.500A) Processing helix chain 'F' and resid 695 through 718 Processing helix chain 'G' and resid 167 through 188 Processing helix chain 'G' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS G 192 " --> pdb=" O ILE G 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU G 216 " --> pdb=" O PHE G 212 " (cutoff:3.500A) Processing helix chain 'G' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS G 248 " --> pdb=" O HIS G 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER G 249 " --> pdb=" O GLY G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS G 279 " --> pdb=" O PRO G 275 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ASN G 315 " --> pdb=" O ASN G 311 " (cutoff:3.500A) Processing helix chain 'G' and resid 388 through 396 Processing helix chain 'G' and resid 433 through 443 Processing helix chain 'G' and resid 451 through 459 Processing helix chain 'G' and resid 460 through 468 Processing helix chain 'G' and resid 482 through 533 Processing helix chain 'G' and resid 537 through 555 Processing helix chain 'G' and resid 555 through 571 Processing helix chain 'G' and resid 612 through 616 Processing helix chain 'G' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE G 646 " --> pdb=" O PRO G 642 " (cutoff:3.500A) Processing helix chain 'G' and resid 695 through 718 Processing sheet with id=AA1, first strand: chain 'A' and resid 195 through 196 Processing sheet with id=AA2, first strand: chain 'A' and resid 580 through 583 removed outlier: 6.501A pdb=" N VAL A 599 " --> pdb=" O GLU A 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET A 593 " --> pdb=" O THR A 597 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N THR A 597 " --> pdb=" O MET A 593 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THR A 598 " --> pdb=" O TYR A 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS A 607 " --> pdb=" O ASN G 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL G 599 " --> pdb=" O GLU G 591 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N MET G 593 " --> pdb=" O THR G 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR G 597 " --> pdb=" O MET G 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR G 598 " --> pdb=" O TYR G 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS G 607 " --> pdb=" O ASN F 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL F 599 " --> pdb=" O GLU F 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET F 593 " --> pdb=" O THR F 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR F 597 " --> pdb=" O MET F 593 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR F 598 " --> pdb=" O TYR F 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS F 607 " --> pdb=" O ASN E 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL E 599 " --> pdb=" O GLU E 591 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N MET E 593 " --> pdb=" O THR E 597 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N THR E 597 " --> pdb=" O MET E 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR E 598 " --> pdb=" O TYR E 610 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LYS E 607 " --> pdb=" O ASN D 622 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N VAL D 599 " --> pdb=" O GLU D 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET D 593 " --> pdb=" O THR D 597 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N THR D 597 " --> pdb=" O MET D 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR D 598 " --> pdb=" O TYR D 610 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LYS D 607 " --> pdb=" O ASN C 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL C 599 " --> pdb=" O GLU C 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET C 593 " --> pdb=" O THR C 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR C 597 " --> pdb=" O MET C 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR C 598 " --> pdb=" O TYR C 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS C 607 " --> pdb=" O ASN B 622 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N VAL B 599 " --> pdb=" O GLU B 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET B 593 " --> pdb=" O THR B 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR B 597 " --> pdb=" O MET B 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR B 598 " --> pdb=" O TYR B 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS B 607 " --> pdb=" O ASN A 622 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER A 621 " --> pdb=" O VAL A 582 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE A 637 " --> pdb=" O LEU A 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS A 680 " --> pdb=" O ILE A 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE A 675 " --> pdb=" O LYS A 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS A 682 " --> pdb=" O LYS A 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP A 688 " --> pdb=" O VAL A 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL A 667 " --> pdb=" O ASP A 688 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 726 through 730 removed outlier: 6.447A pdb=" N ASP A 727 " --> pdb=" O GLN B 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE B 728 " --> pdb=" O ASP A 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN A 729 " --> pdb=" O ILE B 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU B 730 " --> pdb=" O ASN A 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP B 727 " --> pdb=" O GLN C 726 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ILE C 728 " --> pdb=" O ASP B 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN B 729 " --> pdb=" O ILE C 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU C 730 " --> pdb=" O ASN B 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP C 727 " --> pdb=" O GLN D 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE D 728 " --> pdb=" O ASP C 727 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N ASN C 729 " --> pdb=" O ILE D 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU D 730 " --> pdb=" O ASN C 729 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ASP D 727 " --> pdb=" O GLN E 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE E 728 " --> pdb=" O ASP D 727 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N ASN D 729 " --> pdb=" O ILE E 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU E 730 " --> pdb=" O ASN D 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP E 727 " --> pdb=" O GLN F 726 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ILE F 728 " --> pdb=" O ASP E 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN E 729 " --> pdb=" O ILE F 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU F 730 " --> pdb=" O ASN E 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP F 727 " --> pdb=" O GLN G 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE G 728 " --> pdb=" O ASP F 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN F 729 " --> pdb=" O ILE G 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU G 730 " --> pdb=" O ASN F 729 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN A 726 " --> pdb=" O ASP G 727 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 195 through 196 Processing sheet with id=AA6, first strand: chain 'B' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE B 637 " --> pdb=" O LEU B 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS B 680 " --> pdb=" O ILE B 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE B 675 " --> pdb=" O LYS B 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS B 682 " --> pdb=" O LYS B 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP B 688 " --> pdb=" O VAL B 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL B 667 " --> pdb=" O ASP B 688 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 195 through 196 Processing sheet with id=AA8, first strand: chain 'C' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE C 637 " --> pdb=" O LEU C 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS C 680 " --> pdb=" O ILE C 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE C 675 " --> pdb=" O LYS C 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS C 682 " --> pdb=" O LYS C 673 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASP C 688 " --> pdb=" O VAL C 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL C 667 " --> pdb=" O ASP C 688 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 195 through 196 Processing sheet with id=AB1, first strand: chain 'D' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE D 637 " --> pdb=" O LEU D 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS D 680 " --> pdb=" O ILE D 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE D 675 " --> pdb=" O LYS D 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS D 682 " --> pdb=" O LYS D 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP D 688 " --> pdb=" O VAL D 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL D 667 " --> pdb=" O ASP D 688 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 195 through 196 Processing sheet with id=AB3, first strand: chain 'E' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE E 637 " --> pdb=" O LEU E 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS E 680 " --> pdb=" O ILE E 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE E 675 " --> pdb=" O LYS E 680 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LYS E 682 " --> pdb=" O LYS E 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP E 688 " --> pdb=" O VAL E 667 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N VAL E 667 " --> pdb=" O ASP E 688 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 195 through 196 Processing sheet with id=AB5, first strand: chain 'F' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE F 637 " --> pdb=" O LEU F 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS F 680 " --> pdb=" O ILE F 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE F 675 " --> pdb=" O LYS F 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS F 682 " --> pdb=" O LYS F 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP F 688 " --> pdb=" O VAL F 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL F 667 " --> pdb=" O ASP F 688 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'G' and resid 195 through 196 Processing sheet with id=AB7, first strand: chain 'G' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE G 637 " --> pdb=" O LEU G 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS G 680 " --> pdb=" O ILE G 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE G 675 " --> pdb=" O LYS G 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS G 682 " --> pdb=" O LYS G 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP G 688 " --> pdb=" O VAL G 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL G 667 " --> pdb=" O ASP G 688 " (cutoff:3.500A) 2011 hydrogen bonds defined for protein. 5970 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: 9.44 Time building geometry restraints manager: 4.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 19320 1.03 - 1.23: 35 1.23 - 1.42: 9044 1.42 - 1.62: 13426 1.62 - 1.81: 140 Bond restraints: 41965 Sorted by residual: bond pdb=" N THR F 166 " pdb=" CA THR F 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.03e+00 bond pdb=" N THR G 166 " pdb=" CA THR G 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.02e+00 bond pdb=" N THR C 166 " pdb=" CA THR C 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.99e+00 bond pdb=" N THR A 166 " pdb=" CA THR A 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.97e+00 bond pdb=" N THR B 166 " pdb=" CA THR B 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.96e+00 ... (remaining 41960 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.63: 74784 1.63 - 3.26: 527 3.26 - 4.89: 65 4.89 - 6.52: 7 6.52 - 8.15: 7 Bond angle restraints: 75390 Sorted by residual: angle pdb=" CA MET B 522 " pdb=" CB MET B 522 " pdb=" CG MET B 522 " ideal model delta sigma weight residual 114.10 119.52 -5.42 2.00e+00 2.50e-01 7.33e+00 angle pdb=" CA MET G 522 " pdb=" CB MET G 522 " pdb=" CG MET G 522 " ideal model delta sigma weight residual 114.10 119.50 -5.40 2.00e+00 2.50e-01 7.29e+00 angle pdb=" CA MET D 522 " pdb=" CB MET D 522 " pdb=" CG MET D 522 " ideal model delta sigma weight residual 114.10 119.50 -5.40 2.00e+00 2.50e-01 7.28e+00 angle pdb=" CA MET F 522 " pdb=" CB MET F 522 " pdb=" CG MET F 522 " ideal model delta sigma weight residual 114.10 119.47 -5.37 2.00e+00 2.50e-01 7.20e+00 angle pdb=" CA MET C 522 " pdb=" CB MET C 522 " pdb=" CG MET C 522 " ideal model delta sigma weight residual 114.10 119.47 -5.37 2.00e+00 2.50e-01 7.20e+00 ... (remaining 75385 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.90: 18998 16.90 - 33.80: 1008 33.80 - 50.70: 322 50.70 - 67.59: 49 67.59 - 84.49: 21 Dihedral angle restraints: 20398 sinusoidal: 9492 harmonic: 10906 Sorted by residual: dihedral pdb=" CB MET C 588 " pdb=" CG MET C 588 " pdb=" SD MET C 588 " pdb=" CE MET C 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.87 53.13 3 1.50e+01 4.44e-03 9.18e+00 dihedral pdb=" CB MET F 588 " pdb=" CG MET F 588 " pdb=" SD MET F 588 " pdb=" CE MET F 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.90 53.10 3 1.50e+01 4.44e-03 9.18e+00 dihedral pdb=" CB MET D 588 " pdb=" CG MET D 588 " pdb=" SD MET D 588 " pdb=" CE MET D 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.92 53.08 3 1.50e+01 4.44e-03 9.17e+00 ... (remaining 20395 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 2550 0.025 - 0.050: 839 0.050 - 0.075: 425 0.075 - 0.100: 115 0.100 - 0.125: 103 Chirality restraints: 4032 Sorted by residual: chirality pdb=" CA ILE B 728 " pdb=" N ILE B 728 " pdb=" C ILE B 728 " pdb=" CB ILE B 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.93e-01 chirality pdb=" CA ILE F 728 " pdb=" N ILE F 728 " pdb=" C ILE F 728 " pdb=" CB ILE F 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.85e-01 chirality pdb=" CA ILE E 728 " pdb=" N ILE E 728 " pdb=" C ILE E 728 " pdb=" CB ILE E 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.82e-01 ... (remaining 4029 not shown) Planarity restraints: 7098 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL F 314 " -0.007 2.00e-02 2.50e+03 1.43e-02 2.04e+00 pdb=" C VAL F 314 " 0.025 2.00e-02 2.50e+03 pdb=" O VAL F 314 " -0.009 2.00e-02 2.50e+03 pdb=" N ASN F 315 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL G 314 " -0.007 2.00e-02 2.50e+03 1.42e-02 2.03e+00 pdb=" C VAL G 314 " 0.025 2.00e-02 2.50e+03 pdb=" O VAL G 314 " -0.009 2.00e-02 2.50e+03 pdb=" N ASN G 315 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL C 314 " 0.007 2.00e-02 2.50e+03 1.42e-02 2.02e+00 pdb=" C VAL C 314 " -0.025 2.00e-02 2.50e+03 pdb=" O VAL C 314 " 0.009 2.00e-02 2.50e+03 pdb=" N ASN C 315 " 0.008 2.00e-02 2.50e+03 ... (remaining 7095 not shown) Histogram of nonbonded interaction distances: 1.59 - 2.19: 1870 2.19 - 2.80: 78162 2.80 - 3.40: 109231 3.40 - 4.00: 130120 4.00 - 4.60: 203302 Nonbonded interactions: 522685 Sorted by model distance: nonbonded pdb=" OE1 GLU B 676 " pdb=" H GLU B 676 " model vdw 1.594 2.450 nonbonded pdb=" OE1 GLU G 676 " pdb=" H GLU G 676 " model vdw 1.594 2.450 nonbonded pdb=" OE1 GLU F 676 " pdb=" H GLU F 676 " model vdw 1.594 2.450 nonbonded pdb=" OE1 GLU C 676 " pdb=" H GLU C 676 " model vdw 1.594 2.450 nonbonded pdb=" OE1 GLU A 676 " pdb=" H GLU A 676 " model vdw 1.594 2.450 ... (remaining 522680 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.07 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.330 Extract box with map and model: 0.540 Check model and map are aligned: 0.140 Set scattering table: 0.120 Process input model: 34.630 Find NCS groups from input model: 0.230 Set up NCS constraints: 0.040 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: 0.010 Load rotamer database and sin/cos tables:1.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 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 : 0.002 0.033 22617 Z= 0.098 Angle : 0.426 8.145 31052 Z= 0.231 Chirality : 0.036 0.125 4032 Planarity : 0.002 0.016 3927 Dihedral : 12.429 73.441 7014 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 0.00 % Allowed : 11.94 % Favored : 88.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 5.24 (0.15), residues: 3213 helix: 4.32 (0.10), residues: 2170 sheet: 0.97 (0.31), residues: 301 loop : 1.77 (0.28), residues: 742 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.001 0.000 ARG D 712 TYR 0.002 0.000 TYR F 721 PHE 0.005 0.000 PHE E 563 TRP 0.003 0.000 TRP B 263 HIS 0.001 0.000 HIS E 718 Details of bonding type rmsd covalent geometry : bond 0.00188 (22617) covalent geometry : angle 0.42611 (31052) hydrogen bonds : bond 0.12988 ( 2011) hydrogen bonds : angle 4.32386 ( 5970) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 318 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 318 time to evaluate : 1.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 720 ASP cc_start: 0.7371 (m-30) cc_final: 0.7138 (m-30) REVERT: D 720 ASP cc_start: 0.7324 (m-30) cc_final: 0.7112 (m-30) REVERT: E 720 ASP cc_start: 0.7406 (m-30) cc_final: 0.7166 (m-30) REVERT: F 678 MET cc_start: 0.7799 (ptt) cc_final: 0.7564 (ppp) REVERT: G 720 ASP cc_start: 0.7534 (m-30) cc_final: 0.7296 (m-30) outliers start: 0 outliers final: 0 residues processed: 318 average time/residue: 0.2296 time to fit residues: 128.3846 Evaluate side-chains 311 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 311 time to evaluate : 1.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 197 optimal weight: 0.7980 chunk 215 optimal weight: 4.9990 chunk 20 optimal weight: 9.9990 chunk 132 optimal weight: 3.9990 chunk 261 optimal weight: 5.9990 chunk 248 optimal weight: 8.9990 chunk 207 optimal weight: 9.9990 chunk 155 optimal weight: 30.0000 chunk 244 optimal weight: 7.9990 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 9.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 594 ASN B 594 ASN D 594 ASN F 594 ASN G 594 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.102722 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.073591 restraints weight = 247320.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.076074 restraints weight = 99817.723| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.077598 restraints weight = 57232.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.078364 restraints weight = 41688.332| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.078661 restraints weight = 35530.892| |-----------------------------------------------------------------------------| r_work (final): 0.3342 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.1244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 22617 Z= 0.256 Angle : 0.527 7.376 31052 Z= 0.294 Chirality : 0.038 0.155 4032 Planarity : 0.003 0.026 3927 Dihedral : 2.755 11.622 3346 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 4.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 1.28 % Allowed : 11.61 % Favored : 87.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.95 (0.15), residues: 3213 helix: 4.18 (0.10), residues: 2177 sheet: 0.37 (0.28), residues: 301 loop : 1.65 (0.28), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 652 TYR 0.010 0.001 TYR C 609 PHE 0.017 0.001 PHE G 635 TRP 0.004 0.001 TRP G 664 HIS 0.009 0.002 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00513 (22617) covalent geometry : angle 0.52709 (31052) hydrogen bonds : bond 0.03680 ( 2011) hydrogen bonds : angle 3.69393 ( 5970) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 320 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 297 time to evaluate : 0.818 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 522 MET cc_start: 0.9372 (mmp) cc_final: 0.9125 (mmm) REVERT: D 522 MET cc_start: 0.9037 (mmm) cc_final: 0.8589 (mmm) REVERT: E 522 MET cc_start: 0.9122 (mmm) cc_final: 0.8708 (mmm) REVERT: F 678 MET cc_start: 0.8180 (ptt) cc_final: 0.7835 (ppp) REVERT: G 522 MET cc_start: 0.9033 (mmm) cc_final: 0.8618 (mmm) outliers start: 23 outliers final: 9 residues processed: 308 average time/residue: 0.2291 time to fit residues: 123.4756 Evaluate side-chains 298 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 289 time to evaluate : 0.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain D residue 293 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain G residue 521 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 174 optimal weight: 0.8980 chunk 153 optimal weight: 8.9990 chunk 307 optimal weight: 2.9990 chunk 163 optimal weight: 1.9990 chunk 286 optimal weight: 30.0000 chunk 278 optimal weight: 50.0000 chunk 149 optimal weight: 6.9990 chunk 106 optimal weight: 8.9990 chunk 102 optimal weight: 30.0000 chunk 82 optimal weight: 1.9990 chunk 95 optimal weight: 20.0000 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 594 ASN D 594 ASN F 594 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.102098 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.072938 restraints weight = 245145.509| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.075439 restraints weight = 97728.673| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.076976 restraints weight = 55836.693| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.077796 restraints weight = 40550.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.078080 restraints weight = 34315.241| |-----------------------------------------------------------------------------| r_work (final): 0.3331 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.1442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 22617 Z= 0.171 Angle : 0.442 5.700 31052 Z= 0.251 Chirality : 0.037 0.143 4032 Planarity : 0.003 0.026 3927 Dihedral : 2.717 11.123 3346 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 1.17 % Allowed : 12.78 % Favored : 86.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.99 (0.15), residues: 3213 helix: 4.32 (0.10), residues: 2177 sheet: 0.08 (0.28), residues: 301 loop : 1.42 (0.27), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 652 TYR 0.006 0.001 TYR B 656 PHE 0.009 0.001 PHE B 600 TRP 0.002 0.000 TRP D 263 HIS 0.003 0.001 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00344 (22617) covalent geometry : angle 0.44249 (31052) hydrogen bonds : bond 0.03663 ( 2011) hydrogen bonds : angle 3.51526 ( 5970) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 317 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 296 time to evaluate : 1.051 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 522 MET cc_start: 0.8831 (mmm) cc_final: 0.8567 (mmm) REVERT: E 522 MET cc_start: 0.9146 (mmm) cc_final: 0.8713 (mmm) REVERT: E 678 MET cc_start: 0.7938 (ptt) cc_final: 0.7711 (ppp) REVERT: F 678 MET cc_start: 0.8284 (ptt) cc_final: 0.8006 (ppp) REVERT: F 720 ASP cc_start: 0.7986 (m-30) cc_final: 0.7696 (m-30) REVERT: G 522 MET cc_start: 0.9162 (mmm) cc_final: 0.8745 (mmm) outliers start: 21 outliers final: 10 residues processed: 303 average time/residue: 0.2423 time to fit residues: 128.5817 Evaluate side-chains 297 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 287 time to evaluate : 1.149 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain B residue 572 MET Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 572 MET Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain G residue 521 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 156 optimal weight: 40.0000 chunk 291 optimal weight: 20.0000 chunk 319 optimal weight: 4.9990 chunk 113 optimal weight: 40.0000 chunk 48 optimal weight: 50.0000 chunk 205 optimal weight: 40.0000 chunk 63 optimal weight: 20.0000 chunk 202 optimal weight: 50.0000 chunk 230 optimal weight: 50.0000 chunk 95 optimal weight: 20.0000 chunk 100 optimal weight: 10.0000 overall best weight: 14.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 718 HIS B 594 ASN C 594 ASN D 594 ASN E 594 ASN F 594 ASN G 718 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.094936 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.066214 restraints weight = 261052.462| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.068339 restraints weight = 104598.402| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.069616 restraints weight = 60589.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.070321 restraints weight = 44591.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.070575 restraints weight = 38335.081| |-----------------------------------------------------------------------------| r_work (final): 0.3137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.3375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.017 0.106 22617 Z= 0.858 Angle : 0.983 9.590 31052 Z= 0.558 Chirality : 0.052 0.211 4032 Planarity : 0.006 0.054 3927 Dihedral : 4.245 18.213 3346 Min Nonbonded Distance : 2.261 Molprobity Statistics. All-atom Clashscore : 17.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.83 % Favored : 96.17 % Rotamer: Outliers : 4.69 % Allowed : 12.28 % Favored : 83.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.94 (0.15), residues: 3213 helix: 2.11 (0.11), residues: 2177 sheet: -0.92 (0.29), residues: 252 loop : -0.26 (0.24), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG D 652 TYR 0.023 0.004 TYR F 609 PHE 0.029 0.003 PHE E 600 TRP 0.013 0.002 TRP A 298 HIS 0.011 0.003 HIS C 668 Details of bonding type rmsd covalent geometry : bond 0.01742 (22617) covalent geometry : angle 0.98281 (31052) hydrogen bonds : bond 0.05307 ( 2011) hydrogen bonds : angle 5.27906 ( 5970) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 335 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 251 time to evaluate : 1.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 522 MET cc_start: 0.9245 (mmm) cc_final: 0.8880 (mmm) REVERT: C 522 MET cc_start: 0.8978 (mmm) cc_final: 0.8766 (mmm) REVERT: E 522 MET cc_start: 0.9255 (mmm) cc_final: 0.8801 (mmm) REVERT: F 522 MET cc_start: 0.8923 (mmm) cc_final: 0.8695 (mmm) REVERT: G 522 MET cc_start: 0.9213 (mmm) cc_final: 0.8781 (mmm) REVERT: G 683 MET cc_start: 0.7397 (mpp) cc_final: 0.7092 (mpp) outliers start: 84 outliers final: 59 residues processed: 292 average time/residue: 0.2311 time to fit residues: 118.0459 Evaluate side-chains 293 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 234 time to evaluate : 0.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 303 LEU Chi-restraints excluded: chain A residue 520 ILE Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 637 ILE Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain A residue 716 ASP Chi-restraints excluded: chain B residue 303 LEU Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 526 VAL Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 303 LEU Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 303 LEU Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 584 ASP Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain D residue 716 ASP Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 303 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 593 MET Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain E residue 716 ASP Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 303 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 526 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 572 MET Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 593 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain G residue 256 LEU Chi-restraints excluded: chain G residue 303 LEU Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 523 VAL Chi-restraints excluded: chain G residue 526 VAL Chi-restraints excluded: chain G residue 567 VAL Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Chi-restraints excluded: chain G residue 716 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 59 optimal weight: 0.9990 chunk 45 optimal weight: 0.7980 chunk 287 optimal weight: 7.9990 chunk 17 optimal weight: 40.0000 chunk 180 optimal weight: 1.9990 chunk 34 optimal weight: 0.9980 chunk 263 optimal weight: 0.6980 chunk 225 optimal weight: 2.9990 chunk 28 optimal weight: 10.0000 chunk 114 optimal weight: 50.0000 chunk 167 optimal weight: 0.8980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 696 ASN G 696 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.098960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3229 r_free = 0.3229 target = 0.069462 restraints weight = 246538.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3273 r_free = 0.3273 target = 0.071834 restraints weight = 94514.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.073289 restraints weight = 53527.643| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.074016 restraints weight = 39095.508| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.074275 restraints weight = 33655.056| |-----------------------------------------------------------------------------| r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7872 moved from start: 0.3105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 22617 Z= 0.136 Angle : 0.502 6.914 31052 Z= 0.282 Chirality : 0.038 0.155 4032 Planarity : 0.004 0.040 3927 Dihedral : 3.569 15.125 3346 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.85 % Allowed : 13.34 % Favored : 83.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.63 (0.15), residues: 3213 helix: 3.53 (0.10), residues: 2163 sheet: -1.13 (0.28), residues: 301 loop : 0.45 (0.27), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG G 697 TYR 0.014 0.002 TYR A 656 PHE 0.015 0.001 PHE D 600 TRP 0.008 0.001 TRP E 263 HIS 0.004 0.001 HIS E 689 Details of bonding type rmsd covalent geometry : bond 0.00278 (22617) covalent geometry : angle 0.50224 (31052) hydrogen bonds : bond 0.04003 ( 2011) hydrogen bonds : angle 3.80583 ( 5970) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 316 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 265 time to evaluate : 1.249 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9064 (t80) cc_final: 0.8630 (t80) REVERT: D 522 MET cc_start: 0.9094 (mmm) cc_final: 0.8637 (mmm) REVERT: E 522 MET cc_start: 0.9208 (mmm) cc_final: 0.8649 (mmm) REVERT: G 522 MET cc_start: 0.9179 (mmm) cc_final: 0.8686 (mmm) outliers start: 51 outliers final: 42 residues processed: 287 average time/residue: 0.2392 time to fit residues: 119.8874 Evaluate side-chains 301 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 259 time to evaluate : 1.264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 566 ILE Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 562 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 637 ILE Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 562 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 593 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 523 VAL Chi-restraints excluded: chain G residue 567 VAL Chi-restraints excluded: chain G residue 632 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 42 optimal weight: 3.9990 chunk 106 optimal weight: 6.9990 chunk 139 optimal weight: 50.0000 chunk 316 optimal weight: 4.9990 chunk 65 optimal weight: 50.0000 chunk 237 optimal weight: 9.9990 chunk 115 optimal weight: 20.0000 chunk 175 optimal weight: 0.0570 chunk 127 optimal weight: 4.9990 chunk 258 optimal weight: 5.9990 chunk 8 optimal weight: 9.9990 overall best weight: 4.0106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.098131 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.068598 restraints weight = 248833.411| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.070953 restraints weight = 96413.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.072376 restraints weight = 54843.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.073102 restraints weight = 40171.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.073356 restraints weight = 34598.999| |-----------------------------------------------------------------------------| r_work (final): 0.3209 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.3227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 22617 Z= 0.244 Angle : 0.504 6.491 31052 Z= 0.286 Chirality : 0.037 0.150 4032 Planarity : 0.003 0.039 3927 Dihedral : 3.377 14.155 3346 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 7.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 2.46 % Allowed : 14.01 % Favored : 83.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.79 (0.15), residues: 3213 helix: 3.59 (0.10), residues: 2205 sheet: -0.96 (0.30), residues: 287 loop : 0.43 (0.27), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 652 TYR 0.009 0.001 TYR C 656 PHE 0.016 0.001 PHE E 297 TRP 0.006 0.001 TRP G 255 HIS 0.004 0.001 HIS F 668 Details of bonding type rmsd covalent geometry : bond 0.00500 (22617) covalent geometry : angle 0.50395 (31052) hydrogen bonds : bond 0.03912 ( 2011) hydrogen bonds : angle 3.77924 ( 5970) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 303 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 259 time to evaluate : 1.113 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9113 (t80) cc_final: 0.8714 (t80) REVERT: C 522 MET cc_start: 0.9166 (mmm) cc_final: 0.8652 (mmm) REVERT: D 522 MET cc_start: 0.9162 (mmm) cc_final: 0.8685 (mmm) REVERT: E 522 MET cc_start: 0.9244 (mmm) cc_final: 0.8712 (mmm) REVERT: F 522 MET cc_start: 0.9406 (mmp) cc_final: 0.9034 (mmm) REVERT: F 593 MET cc_start: 0.8793 (mtp) cc_final: 0.8522 (mtm) REVERT: G 522 MET cc_start: 0.9192 (mmm) cc_final: 0.8692 (mmm) outliers start: 44 outliers final: 40 residues processed: 276 average time/residue: 0.2300 time to fit residues: 111.4999 Evaluate side-chains 290 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 250 time to evaluate : 0.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 562 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain D residue 690 THR Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 562 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 593 MET Chi-restraints excluded: chain E residue 626 SER Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain E residue 677 ASN Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 523 VAL Chi-restraints excluded: chain G residue 567 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 60 optimal weight: 7.9990 chunk 86 optimal weight: 4.9990 chunk 41 optimal weight: 3.9990 chunk 318 optimal weight: 4.9990 chunk 105 optimal weight: 5.9990 chunk 12 optimal weight: 10.0000 chunk 209 optimal weight: 2.9990 chunk 168 optimal weight: 3.9990 chunk 119 optimal weight: 0.9980 chunk 82 optimal weight: 4.9990 chunk 115 optimal weight: 6.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 696 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.098435 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.069035 restraints weight = 244821.037| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.071434 restraints weight = 94918.251| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.072866 restraints weight = 53725.237| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.073607 restraints weight = 39066.327| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.073865 restraints weight = 33489.877| |-----------------------------------------------------------------------------| r_work (final): 0.3221 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7876 moved from start: 0.3256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 22617 Z= 0.198 Angle : 0.475 6.532 31052 Z= 0.271 Chirality : 0.037 0.144 4032 Planarity : 0.003 0.035 3927 Dihedral : 3.287 13.000 3346 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 2.34 % Allowed : 14.06 % Favored : 83.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.06 (0.15), residues: 3213 helix: 3.80 (0.10), residues: 2205 sheet: -0.96 (0.30), residues: 287 loop : 0.57 (0.27), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 652 TYR 0.009 0.001 TYR F 656 PHE 0.010 0.001 PHE B 600 TRP 0.006 0.001 TRP B 255 HIS 0.004 0.001 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00404 (22617) covalent geometry : angle 0.47479 (31052) hydrogen bonds : bond 0.03809 ( 2011) hydrogen bonds : angle 3.62824 ( 5970) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 301 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 259 time to evaluate : 1.092 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9095 (t80) cc_final: 0.8681 (t80) REVERT: C 522 MET cc_start: 0.9194 (mmm) cc_final: 0.8657 (mmm) REVERT: D 522 MET cc_start: 0.9172 (mmm) cc_final: 0.8792 (mmm) REVERT: E 522 MET cc_start: 0.9258 (mmm) cc_final: 0.8730 (mmm) REVERT: F 522 MET cc_start: 0.9396 (mmp) cc_final: 0.9026 (mmm) REVERT: F 593 MET cc_start: 0.8794 (mtp) cc_final: 0.8519 (mtm) REVERT: G 522 MET cc_start: 0.9190 (mmm) cc_final: 0.8735 (mmm) outliers start: 42 outliers final: 38 residues processed: 276 average time/residue: 0.2158 time to fit residues: 104.5026 Evaluate side-chains 289 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 251 time to evaluate : 1.154 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 562 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 588 MET Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 626 SER Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 523 VAL Chi-restraints excluded: chain G residue 567 VAL Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 227 optimal weight: 3.9990 chunk 136 optimal weight: 4.9990 chunk 55 optimal weight: 10.0000 chunk 99 optimal weight: 9.9990 chunk 75 optimal weight: 0.8980 chunk 17 optimal weight: 20.0000 chunk 316 optimal weight: 4.9990 chunk 231 optimal weight: 50.0000 chunk 171 optimal weight: 2.9990 chunk 313 optimal weight: 4.9990 chunk 5 optimal weight: 30.0000 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.098500 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.068925 restraints weight = 247642.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.071283 restraints weight = 95662.509| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.072667 restraints weight = 54292.264| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.073408 restraints weight = 39838.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.073773 restraints weight = 34240.693| |-----------------------------------------------------------------------------| r_work (final): 0.3217 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.3340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 22617 Z= 0.217 Angle : 0.479 6.349 31052 Z= 0.275 Chirality : 0.037 0.143 4032 Planarity : 0.003 0.035 3927 Dihedral : 3.247 13.159 3346 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.49 % Favored : 97.51 % Rotamer: Outliers : 2.46 % Allowed : 14.45 % Favored : 83.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.14 (0.15), residues: 3213 helix: 3.83 (0.10), residues: 2205 sheet: -0.95 (0.29), residues: 287 loop : 0.71 (0.27), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 702 TYR 0.008 0.001 TYR F 656 PHE 0.015 0.001 PHE B 543 TRP 0.006 0.001 TRP D 263 HIS 0.004 0.001 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00441 (22617) covalent geometry : angle 0.47932 (31052) hydrogen bonds : bond 0.03799 ( 2011) hydrogen bonds : angle 3.61822 ( 5970) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 298 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 254 time to evaluate : 1.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9094 (t80) cc_final: 0.8681 (t80) REVERT: C 522 MET cc_start: 0.9223 (mmm) cc_final: 0.8687 (mmm) REVERT: D 522 MET cc_start: 0.9188 (mmm) cc_final: 0.8800 (mmm) REVERT: E 522 MET cc_start: 0.9274 (mmm) cc_final: 0.8739 (mmm) REVERT: F 522 MET cc_start: 0.9416 (mmp) cc_final: 0.9046 (mmm) REVERT: F 593 MET cc_start: 0.8805 (mtp) cc_final: 0.8537 (mtm) REVERT: G 522 MET cc_start: 0.9209 (mmm) cc_final: 0.8753 (mmm) outliers start: 44 outliers final: 41 residues processed: 274 average time/residue: 0.2581 time to fit residues: 123.9298 Evaluate side-chains 296 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 255 time to evaluate : 1.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 588 MET Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 626 SER Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 567 VAL Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 140 optimal weight: 50.0000 chunk 203 optimal weight: 50.0000 chunk 139 optimal weight: 50.0000 chunk 102 optimal weight: 20.0000 chunk 202 optimal weight: 20.0000 chunk 228 optimal weight: 3.9990 chunk 2 optimal weight: 50.0000 chunk 270 optimal weight: 0.9990 chunk 150 optimal weight: 5.9990 chunk 70 optimal weight: 6.9990 chunk 77 optimal weight: 3.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3859 r_free = 0.3859 target = 0.098029 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.068606 restraints weight = 247124.850| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.070908 restraints weight = 95404.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.072320 restraints weight = 54328.032| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.072897 restraints weight = 39621.823| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.073274 restraints weight = 34503.018| |-----------------------------------------------------------------------------| r_work (final): 0.3206 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7895 moved from start: 0.3494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 22617 Z= 0.263 Angle : 0.507 6.425 31052 Z= 0.291 Chirality : 0.038 0.147 4032 Planarity : 0.003 0.039 3927 Dihedral : 3.297 13.303 3346 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 7.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 2.57 % Allowed : 14.12 % Favored : 83.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.01 (0.15), residues: 3213 helix: 3.75 (0.10), residues: 2205 sheet: -1.04 (0.29), residues: 287 loop : 0.62 (0.27), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG E 712 TYR 0.009 0.001 TYR F 656 PHE 0.015 0.001 PHE B 543 TRP 0.006 0.001 TRP D 263 HIS 0.005 0.001 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00538 (22617) covalent geometry : angle 0.50724 (31052) hydrogen bonds : bond 0.03889 ( 2011) hydrogen bonds : angle 3.67937 ( 5970) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 306 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 260 time to evaluate : 0.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9104 (t80) cc_final: 0.8673 (t80) REVERT: C 522 MET cc_start: 0.9240 (mmm) cc_final: 0.8706 (mmm) REVERT: D 522 MET cc_start: 0.9219 (mmm) cc_final: 0.8832 (mmm) REVERT: E 522 MET cc_start: 0.9293 (mmm) cc_final: 0.8757 (mmm) REVERT: E 563 PHE cc_start: 0.9117 (t80) cc_final: 0.8727 (t80) REVERT: F 522 MET cc_start: 0.9472 (mmp) cc_final: 0.8975 (mmm) REVERT: F 593 MET cc_start: 0.8815 (mtp) cc_final: 0.8552 (mtm) REVERT: G 522 MET cc_start: 0.9206 (mmm) cc_final: 0.8753 (mmm) outliers start: 46 outliers final: 43 residues processed: 283 average time/residue: 0.2473 time to fit residues: 122.7789 Evaluate side-chains 294 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 251 time to evaluate : 1.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain B residue 690 THR Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 637 ILE Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 626 SER Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 567 VAL Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 171 optimal weight: 0.6980 chunk 270 optimal weight: 1.9990 chunk 292 optimal weight: 40.0000 chunk 87 optimal weight: 3.9990 chunk 4 optimal weight: 10.0000 chunk 272 optimal weight: 1.9990 chunk 211 optimal weight: 0.4980 chunk 162 optimal weight: 5.9990 chunk 282 optimal weight: 30.0000 chunk 235 optimal weight: 20.0000 chunk 136 optimal weight: 2.9990 overall best weight: 1.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 668 HIS F 668 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.099094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.069372 restraints weight = 246346.578| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.071714 restraints weight = 93955.796| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.073118 restraints weight = 53296.866| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.073849 restraints weight = 39239.726| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.074136 restraints weight = 33885.435| |-----------------------------------------------------------------------------| r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.3489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 22617 Z= 0.131 Angle : 0.461 7.186 31052 Z= 0.259 Chirality : 0.037 0.147 4032 Planarity : 0.003 0.033 3927 Dihedral : 3.220 12.874 3346 Min Nonbonded Distance : 2.279 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 1.95 % Allowed : 15.07 % Favored : 82.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.29 (0.15), residues: 3213 helix: 3.94 (0.10), residues: 2205 sheet: -0.92 (0.29), residues: 287 loop : 0.80 (0.28), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 652 TYR 0.009 0.001 TYR F 656 PHE 0.023 0.001 PHE B 543 TRP 0.008 0.001 TRP D 263 HIS 0.003 0.001 HIS C 718 Details of bonding type rmsd covalent geometry : bond 0.00265 (22617) covalent geometry : angle 0.46056 (31052) hydrogen bonds : bond 0.03743 ( 2011) hydrogen bonds : angle 3.47857 ( 5970) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 296 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 261 time to evaluate : 1.205 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 563 PHE cc_start: 0.9071 (t80) cc_final: 0.8645 (t80) REVERT: C 522 MET cc_start: 0.9144 (mmm) cc_final: 0.8602 (mmm) REVERT: D 522 MET cc_start: 0.9191 (mmm) cc_final: 0.8784 (mmm) REVERT: D 563 PHE cc_start: 0.9041 (t80) cc_final: 0.8633 (t80) REVERT: D 678 MET cc_start: 0.8342 (ptt) cc_final: 0.8135 (ptt) REVERT: E 522 MET cc_start: 0.9216 (mmm) cc_final: 0.8690 (mmm) REVERT: E 563 PHE cc_start: 0.9058 (t80) cc_final: 0.8654 (t80) REVERT: F 593 MET cc_start: 0.8822 (mtp) cc_final: 0.8557 (mtm) REVERT: G 522 MET cc_start: 0.9176 (mmm) cc_final: 0.8703 (mmm) REVERT: G 563 PHE cc_start: 0.9123 (t80) cc_final: 0.8701 (t80) outliers start: 35 outliers final: 33 residues processed: 277 average time/residue: 0.2292 time to fit residues: 111.1903 Evaluate side-chains 291 residues out of total 2996 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 258 time to evaluate : 1.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 626 SER Chi-restraints excluded: chain E residue 632 THR Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 655 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 192 optimal weight: 0.9990 chunk 153 optimal weight: 20.0000 chunk 239 optimal weight: 9.9990 chunk 5 optimal weight: 20.0000 chunk 235 optimal weight: 20.0000 chunk 290 optimal weight: 10.0000 chunk 193 optimal weight: 10.0000 chunk 207 optimal weight: 20.0000 chunk 167 optimal weight: 6.9990 chunk 213 optimal weight: 4.9990 chunk 249 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.097352 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3184 r_free = 0.3184 target = 0.067687 restraints weight = 254504.797| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.069998 restraints weight = 97854.790| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.071347 restraints weight = 55519.163| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.072092 restraints weight = 40839.029| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3273 r_free = 0.3273 target = 0.072334 restraints weight = 35159.578| |-----------------------------------------------------------------------------| r_work (final): 0.3184 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 0.3680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.046 22617 Z= 0.360 Angle : 0.569 6.392 31052 Z= 0.327 Chirality : 0.039 0.153 4032 Planarity : 0.003 0.042 3927 Dihedral : 3.358 13.540 3346 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 2.40 % Allowed : 15.01 % Favored : 82.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.92 (0.15), residues: 3213 helix: 3.64 (0.10), residues: 2205 sheet: -0.73 (0.29), residues: 273 loop : 0.52 (0.27), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG B 702 TYR 0.009 0.001 TYR C 609 PHE 0.017 0.001 PHE B 543 TRP 0.005 0.001 TRP E 529 HIS 0.007 0.001 HIS G 668 Details of bonding type rmsd covalent geometry : bond 0.00737 (22617) covalent geometry : angle 0.56945 (31052) hydrogen bonds : bond 0.04024 ( 2011) hydrogen bonds : angle 3.82455 ( 5970) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6128.50 seconds wall clock time: 105 minutes 12.74 seconds (6312.74 seconds total)