Starting phenix.real_space_refine on Fri Mar 22 03:21:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.69 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpe_32684/03_2024/7wpe_32684_neut.pdb" } resolution = 2.69 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.021 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 135 5.16 5 C 20408 2.51 5 N 5282 2.21 5 O 6213 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 301": "OE1" <-> "OE2" Residue "A GLU 409": "OE1" <-> "OE2" Residue "A PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 586": "OE1" <-> "OE2" Residue "A GLU 728": "OE1" <-> "OE2" Residue "A GLU 1075": "OE1" <-> "OE2" Residue "B PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 327": "OE1" <-> "OE2" Residue "B GLU 657": "OE1" <-> "OE2" Residue "B GLU 728": "OE1" <-> "OE2" Residue "B GLU 1034": "OE1" <-> "OE2" Residue "C GLU 191": "OE1" <-> "OE2" Residue "C GLU 301": "OE1" <-> "OE2" Residue "C GLU 622": "OE1" <-> "OE2" Residue "C GLU 657": "OE1" <-> "OE2" Residue "C GLU 728": "OE1" <-> "OE2" Residue "C GLU 921": "OE1" <-> "OE2" Residue "C GLU 1114": "OE1" <-> "OE2" Residue "X ARG 38": "NH1" <-> "NH2" Residue "X ARG 50": "NH1" <-> "NH2" Residue "X ARG 67": "NH1" <-> "NH2" Residue "X ARG 87": "NH1" <-> "NH2" Residue "Y ARG 285": "NH1" <-> "NH2" Residue "Y ARG 291": "NH1" <-> "NH2" Residue "Y ARG 328": "NH1" <-> "NH2" Residue "Y ARG 375": "NH1" <-> "NH2" Residue "Y ARG 409": "NH1" <-> "NH2" Residue "Y ARG 478": "NH1" <-> "NH2" Residue "Z ARG 28": "NH1" <-> "NH2" Residue "Z ARG 36": "NH1" <-> "NH2" Residue "Z ARG 40": "NH1" <-> "NH2" Residue "Z ARG 47": "NH1" <-> "NH2" Residue "Z ARG 54": "NH1" <-> "NH2" Residue "Z ARG 61": "NH1" <-> "NH2" Residue "Z ARG 62": "NH1" <-> "NH2" Residue "Z ARG 76": "NH1" <-> "NH2" Residue "Z ARG 81": "NH1" <-> "NH2" Residue "U ARG 38": "NH1" <-> "NH2" Residue "U ARG 50": "NH1" <-> "NH2" Residue "U ARG 67": "NH1" <-> "NH2" Residue "U ARG 87": "NH1" <-> "NH2" Residue "U GLU 107": "OE1" <-> "OE2" Residue "V ARG 285": "NH1" <-> "NH2" Residue "V ARG 291": "NH1" <-> "NH2" Residue "V ARG 328": "NH1" <-> "NH2" Residue "V ARG 375": "NH1" <-> "NH2" Residue "V ARG 409": "NH1" <-> "NH2" Residue "V ARG 478": "NH1" <-> "NH2" Residue "W GLU 15": "OE1" <-> "OE2" Residue "W ARG 28": "NH1" <-> "NH2" Residue "W ARG 36": "NH1" <-> "NH2" Residue "W ARG 40": "NH1" <-> "NH2" Residue "W ARG 47": "NH1" <-> "NH2" Residue "W ARG 54": "NH1" <-> "NH2" Residue "W ARG 61": "NH1" <-> "NH2" Residue "W ARG 62": "NH1" <-> "NH2" Residue "W ARG 76": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 32038 Number of models: 1 Model: "" Number of chains: 14 Chain: "A" Number of atoms: 7701 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1021, 7701 Classifications: {'peptide': 1021} Incomplete info: {'truncation_to_alanine': 89} Link IDs: {'PCIS': 1, 'PTRANS': 51, 'TRANS': 968} Chain breaks: 7 Unresolved non-hydrogen bonds: 303 Unresolved non-hydrogen angles: 373 Unresolved non-hydrogen dihedrals: 243 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 9, 'ASP:plan': 10, 'PHE:plan': 2, 'GLU:plan': 9, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 185 Chain: "B" Number of atoms: 7681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 7681 Classifications: {'peptide': 1024} Incomplete info: {'truncation_to_alanine': 92} Link IDs: {'PTRANS': 52, 'TRANS': 971} Chain breaks: 7 Unresolved non-hydrogen bonds: 351 Unresolved non-hydrogen angles: 430 Unresolved non-hydrogen dihedrals: 293 Unresolved non-hydrogen chiralities: 21 Planarities with less than four sites: {'GLN:plan1': 7, 'TYR:plan': 5, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 3, 'GLU:plan': 9, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 194 Chain: "C" Number of atoms: 7642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 7642 Classifications: {'peptide': 1024} Incomplete info: {'truncation_to_alanine': 102} Link IDs: {'PCIS': 1, 'PTRANS': 51, 'TRANS': 971} Chain breaks: 7 Unresolved non-hydrogen bonds: 380 Unresolved non-hydrogen angles: 459 Unresolved non-hydrogen dihedrals: 316 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 1, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 13, 'PHE:plan': 2, 'GLU:plan': 14, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 226 Chain: "X" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1665 Classifications: {'peptide': 225} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 212} Chain: "Y" Number of atoms: 1637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1637 Classifications: {'peptide': 214} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 202} Chain: "Z" Number of atoms: 925 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 925 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 3, 'TRANS': 116} Chain: "U" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1665 Classifications: {'peptide': 225} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 212} Chain: "V" Number of atoms: 1637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1637 Classifications: {'peptide': 214} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 202} Chain: "W" Number of atoms: 925 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 925 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 3, 'TRANS': 116} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "B" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "C" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Time building chain proxies: 16.56, per 1000 atoms: 0.52 Number of scatterers: 32038 At special positions: 0 Unit cell: (194.464, 140.904, 233.192, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 135 16.00 O 6213 8.00 N 5282 7.00 C 20408 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=49, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.05 Simple disulfide: pdb=" SG CYS A 294 " - pdb=" SG CYS A 304 " distance=2.03 Simple disulfide: pdb=" SG CYS A 339 " - pdb=" SG CYS A 364 " distance=1.91 Simple disulfide: pdb=" SG CYS A 382 " - pdb=" SG CYS A 435 " distance=2.03 Simple disulfide: pdb=" SG CYS A 394 " - pdb=" SG CYS A 528 " distance=2.03 Simple disulfide: pdb=" SG CYS A 483 " - pdb=" SG CYS A 491 " distance=2.03 Simple disulfide: pdb=" SG CYS A 541 " - pdb=" SG CYS A 593 " distance=2.04 Simple disulfide: pdb=" SG CYS A 620 " - pdb=" SG CYS A 652 " distance=2.03 Simple disulfide: pdb=" SG CYS A 665 " - pdb=" SG CYS A 674 " distance=2.03 Simple disulfide: pdb=" SG CYS A 741 " - pdb=" SG CYS A 763 " distance=1.85 Simple disulfide: pdb=" SG CYS A 746 " - pdb=" SG CYS A 752 " distance=2.04 Simple disulfide: pdb=" SG CYS A1035 " - pdb=" SG CYS A1046 " distance=2.03 Simple disulfide: pdb=" SG CYS A1085 " - pdb=" SG CYS A1129 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 294 " - pdb=" SG CYS B 304 " distance=2.03 Simple disulfide: pdb=" SG CYS B 339 " - pdb=" SG CYS B 364 " distance=2.03 Simple disulfide: pdb=" SG CYS B 382 " - pdb=" SG CYS B 435 " distance=2.03 Simple disulfide: pdb=" SG CYS B 394 " - pdb=" SG CYS B 528 " distance=2.03 Simple disulfide: pdb=" SG CYS B 483 " - pdb=" SG CYS B 491 " distance=2.04 Simple disulfide: pdb=" SG CYS B 541 " - pdb=" SG CYS B 593 " distance=2.04 Simple disulfide: pdb=" SG CYS B 620 " - pdb=" SG CYS B 652 " distance=2.03 Simple disulfide: pdb=" SG CYS B 665 " - pdb=" SG CYS B 674 " distance=2.03 Simple disulfide: pdb=" SG CYS B 741 " - pdb=" SG CYS B 763 " distance=2.03 Simple disulfide: pdb=" SG CYS B 746 " - pdb=" SG CYS B 752 " distance=2.03 Simple disulfide: pdb=" SG CYS B1035 " - pdb=" SG CYS B1046 " distance=2.03 Simple disulfide: pdb=" SG CYS B1085 " - pdb=" SG CYS B1129 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 294 " - pdb=" SG CYS C 304 " distance=2.03 Simple disulfide: pdb=" SG CYS C 339 " - pdb=" SG CYS C 364 " distance=2.03 Simple disulfide: pdb=" SG CYS C 382 " - pdb=" SG CYS C 435 " distance=2.03 Simple disulfide: pdb=" SG CYS C 394 " - pdb=" SG CYS C 528 " distance=2.03 Simple disulfide: pdb=" SG CYS C 483 " - pdb=" SG CYS C 491 " distance=2.03 Simple disulfide: pdb=" SG CYS C 541 " - pdb=" SG CYS C 593 " distance=1.52 Simple disulfide: pdb=" SG CYS C 620 " - pdb=" SG CYS C 652 " distance=2.03 Simple disulfide: pdb=" SG CYS C 665 " - pdb=" SG CYS C 674 " distance=2.03 Simple disulfide: pdb=" SG CYS C 741 " - pdb=" SG CYS C 763 " distance=2.03 Simple disulfide: pdb=" SG CYS C 746 " - pdb=" SG CYS C 752 " distance=2.03 Simple disulfide: pdb=" SG CYS C1035 " - pdb=" SG CYS C1046 " distance=2.03 Simple disulfide: pdb=" SG CYS C1085 " - pdb=" SG CYS C1129 " distance=2.03 Simple disulfide: pdb=" SG CYS X 22 " - pdb=" SG CYS X 96 " distance=2.03 Simple disulfide: pdb=" SG CYS X 150 " - pdb=" SG CYS X 206 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 290 " - pdb=" SG CYS Y 355 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 401 " - pdb=" SG CYS Y 461 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 31 " - pdb=" SG CYS Z 105 " distance=2.03 Simple disulfide: pdb=" SG CYS U 22 " - pdb=" SG CYS U 96 " distance=2.03 Simple disulfide: pdb=" SG CYS U 150 " - pdb=" SG CYS U 206 " distance=2.03 Simple disulfide: pdb=" SG CYS V 290 " - pdb=" SG CYS V 355 " distance=2.03 Simple disulfide: pdb=" SG CYS V 401 " - pdb=" SG CYS V 461 " distance=2.03 Simple disulfide: pdb=" SG CYS W 31 " - pdb=" SG CYS W 105 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " NAG-ASN " NAG A1301 " - " ASN A 660 " " NAG A1302 " - " ASN A 334 " " NAG A1303 " - " ASN A 237 " " NAG A1304 " - " ASN A 606 " " NAG A1305 " - " ASN A1077 " " NAG A1306 " - " ASN A1137 " " NAG A1307 " - " ASN A1101 " " NAG A1308 " - " ASN A 165 " " NAG A1309 " - " ASN A 619 " " NAG A1310 " - " ASN A 712 " " NAG A1311 " - " ASN A 804 " " NAG A1312 " - " ASN A 285 " " NAG B1301 " - " ASN B1077 " " NAG B1302 " - " ASN B 237 " " NAG B1303 " - " ASN B 285 " " NAG B1304 " - " ASN B1101 " " NAG B1305 " - " ASN B 804 " " NAG B1306 " - " ASN B 712 " " NAG B1307 " - " ASN B 660 " " NAG B1308 " - " ASN B 619 " " NAG B1309 " - " ASN B 606 " " NAG B1310 " - " ASN B 334 " " NAG B1311 " - " ASN B 165 " " NAG B1312 " - " ASN B1137 " " NAG C1301 " - " ASN C 606 " " NAG C1302 " - " ASN C 285 " " NAG C1303 " - " ASN C 660 " " NAG C1304 " - " ASN C 334 " " NAG C1305 " - " ASN C1137 " " NAG C1306 " - " ASN C 237 " " NAG C1307 " - " ASN C 712 " " NAG C1308 " - " ASN C 165 " " NAG C1309 " - " ASN C1101 " " NAG C1310 " - " ASN C 804 " " NAG C1311 " - " ASN C1077 " " NAG C1312 " - " ASN C 619 " " NAG D 1 " - " ASN A 720 " " NAG E 1 " - " ASN B 720 " Time building additional restraints: 12.62 Conformation dependent library (CDL) restraints added in 6.0 seconds 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7802 Finding SS restraints... Secondary structure from input PDB file: 81 helices and 70 sheets defined 20.6% alpha, 32.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.59 Creating SS restraints... Processing helix chain 'A' and resid 111 through 115 removed outlier: 3.728A pdb=" N GLN A 115 " --> pdb=" O SER A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 297 through 307 Processing helix chain 'A' and resid 340 through 346 removed outlier: 3.789A pdb=" N VAL A 344 " --> pdb=" O PRO A 340 " (cutoff:3.500A) Processing helix chain 'A' and resid 368 through 373 Processing helix chain 'A' and resid 386 through 392 removed outlier: 4.478A pdb=" N ASN A 391 " --> pdb=" O THR A 388 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 413 removed outlier: 3.997A pdb=" N ARG A 411 " --> pdb=" O ASP A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 419 through 425 removed outlier: 3.535A pdb=" N ASN A 425 " --> pdb=" O ILE A 421 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 574 No H-bonds generated for 'chain 'A' and resid 572 through 574' Processing helix chain 'A' and resid 740 through 747 Processing helix chain 'A' and resid 749 through 757 removed outlier: 3.602A pdb=" N SER A 753 " --> pdb=" O SER A 749 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ASN A 754 " --> pdb=" O THR A 750 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU A 755 " --> pdb=" O GLU A 751 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU A 757 " --> pdb=" O SER A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 760 No H-bonds generated for 'chain 'A' and resid 758 through 760' Processing helix chain 'A' and resid 761 through 786 Processing helix chain 'A' and resid 819 through 829 removed outlier: 3.702A pdb=" N VAL A 829 " --> pdb=" O LEU A 825 " (cutoff:3.500A) Processing helix chain 'A' and resid 869 through 888 Processing helix chain 'A' and resid 889 through 893 Processing helix chain 'A' and resid 900 through 912 removed outlier: 3.611A pdb=" N ILE A 912 " --> pdb=" O ARG A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 916 through 921 Processing helix chain 'A' and resid 922 through 944 removed outlier: 3.691A pdb=" N GLN A 938 " --> pdb=" O ILE A 934 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP A 939 " --> pdb=" O GLY A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 968 Processing helix chain 'A' and resid 969 through 971 No H-bonds generated for 'chain 'A' and resid 969 through 971' Processing helix chain 'A' and resid 979 through 987 Processing helix chain 'A' and resid 988 through 1036 removed outlier: 4.493A pdb=" N VAL A 994 " --> pdb=" O PRO A 990 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLN A 995 " --> pdb=" O GLU A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1143 through 1148 removed outlier: 4.050A pdb=" N GLU A1147 " --> pdb=" O PRO A1143 " (cutoff:3.500A) Processing helix chain 'B' and resid 297 through 307 Processing helix chain 'B' and resid 340 through 348 removed outlier: 3.873A pdb=" N ASN B 346 " --> pdb=" O ASP B 342 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR B 348 " --> pdb=" O VAL B 344 " (cutoff:3.500A) Processing helix chain 'B' and resid 386 through 393 removed outlier: 3.865A pdb=" N LEU B 390 " --> pdb=" O SER B 386 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASN B 391 " --> pdb=" O PRO B 387 " (cutoff:3.500A) Processing helix chain 'B' and resid 409 through 413 removed outlier: 3.801A pdb=" N ILE B 413 " --> pdb=" O VAL B 410 " (cutoff:3.500A) Processing helix chain 'B' and resid 419 through 425 Processing helix chain 'B' and resid 740 through 746 Processing helix chain 'B' and resid 749 through 757 Processing helix chain 'B' and resid 758 through 760 No H-bonds generated for 'chain 'B' and resid 758 through 760' Processing helix chain 'B' and resid 761 through 786 Processing helix chain 'B' and resid 819 through 829 Processing helix chain 'B' and resid 869 through 888 Processing helix chain 'B' and resid 889 through 893 Processing helix chain 'B' and resid 900 through 912 Processing helix chain 'B' and resid 916 through 921 Processing helix chain 'B' and resid 922 through 944 Processing helix chain 'B' and resid 948 through 968 removed outlier: 4.334A pdb=" N VAL B 954 " --> pdb=" O LYS B 950 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N VAL B 955 " --> pdb=" O LEU B 951 " (cutoff:3.500A) Processing helix chain 'B' and resid 969 through 971 No H-bonds generated for 'chain 'B' and resid 969 through 971' Processing helix chain 'B' and resid 979 through 987 Processing helix chain 'B' and resid 988 through 1036 removed outlier: 4.591A pdb=" N VAL B 994 " --> pdb=" O PRO B 990 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLN B 995 " --> pdb=" O GLU B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1143 through 1149 removed outlier: 4.251A pdb=" N GLU B1147 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 297 through 307 Processing helix chain 'C' and resid 340 through 346 Processing helix chain 'C' and resid 367 through 374 Processing helix chain 'C' and resid 386 through 392 removed outlier: 4.372A pdb=" N ASN C 391 " --> pdb=" O THR C 388 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 413 removed outlier: 3.811A pdb=" N VAL C 410 " --> pdb=" O GLY C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 419 through 425 Processing helix chain 'C' and resid 480 through 484 Processing helix chain 'C' and resid 740 through 747 Processing helix chain 'C' and resid 749 through 757 removed outlier: 3.779A pdb=" N LEU C 755 " --> pdb=" O GLU C 751 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU C 757 " --> pdb=" O SER C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 760 No H-bonds generated for 'chain 'C' and resid 758 through 760' Processing helix chain 'C' and resid 761 through 786 removed outlier: 3.546A pdb=" N GLN C 777 " --> pdb=" O ILE C 773 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ASP C 778 " --> pdb=" O ALA C 774 " (cutoff:3.500A) Processing helix chain 'C' and resid 819 through 829 removed outlier: 3.775A pdb=" N VAL C 829 " --> pdb=" O LEU C 825 " (cutoff:3.500A) Processing helix chain 'C' and resid 869 through 887 Processing helix chain 'C' and resid 888 through 893 removed outlier: 3.822A pdb=" N PHE C 891 " --> pdb=" O GLY C 888 " (cutoff:3.500A) Processing helix chain 'C' and resid 900 through 912 Processing helix chain 'C' and resid 916 through 921 Processing helix chain 'C' and resid 922 through 944 Processing helix chain 'C' and resid 948 through 969 removed outlier: 4.393A pdb=" N VAL C 954 " --> pdb=" O LYS C 950 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU C 969 " --> pdb=" O LEU C 965 " (cutoff:3.500A) Processing helix chain 'C' and resid 979 through 987 Processing helix chain 'C' and resid 988 through 1036 removed outlier: 4.360A pdb=" N VAL C 994 " --> pdb=" O PRO C 990 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLN C 995 " --> pdb=" O GLU C 991 " (cutoff:3.500A) Processing helix chain 'X' and resid 28 through 32 Processing helix chain 'X' and resid 62 through 65 removed outlier: 3.671A pdb=" N GLN X 65 " --> pdb=" O GLN X 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 62 through 65' Processing helix chain 'X' and resid 87 through 91 Processing helix chain 'X' and resid 137 through 141 Processing helix chain 'X' and resid 166 through 168 No H-bonds generated for 'chain 'X' and resid 166 through 168' Processing helix chain 'Y' and resid 346 through 350 Processing helix chain 'Y' and resid 388 through 393 Processing helix chain 'Y' and resid 417 through 420 Processing helix chain 'Y' and resid 450 through 456 removed outlier: 3.692A pdb=" N HIS Y 456 " --> pdb=" O ASP Y 452 " (cutoff:3.500A) Processing helix chain 'U' and resid 28 through 32 Processing helix chain 'U' and resid 87 through 91 Processing helix chain 'U' and resid 137 through 141 Processing helix chain 'U' and resid 166 through 168 No H-bonds generated for 'chain 'U' and resid 166 through 168' Processing helix chain 'U' and resid 197 through 202 removed outlier: 4.486A pdb=" N THR U 201 " --> pdb=" O SER U 197 " (cutoff:3.500A) Processing helix chain 'V' and resid 346 through 350 removed outlier: 3.658A pdb=" N ILE V 350 " --> pdb=" O PRO V 347 " (cutoff:3.500A) Processing helix chain 'V' and resid 388 through 393 Processing helix chain 'V' and resid 417 through 420 Processing helix chain 'V' and resid 450 through 456 removed outlier: 3.730A pdb=" N HIS V 456 " --> pdb=" O ASP V 452 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 8.239A pdb=" N ASN A 61 " --> pdb=" O TYR A 272 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N TYR A 272 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N PHE A 201 " --> pdb=" O ASP A 231 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ASP A 231 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ILE A 203 " --> pdb=" O LEU A 229 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N HIS A 207 " --> pdb=" O ALA A 225 " (cutoff:3.500A) removed outlier: 9.458A pdb=" N ALA A 225 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N VAL A 36 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.985A pdb=" N ASP A 290 " --> pdb=" O LYS A 281 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.883A pdb=" N GLY A 103 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 314 through 322 removed outlier: 7.317A pdb=" N VAL A 598 " --> pdb=" O THR A 318 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ASN A 320 " --> pdb=" O GLY A 596 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N GLY A 596 " --> pdb=" O ASN A 320 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 327 through 331 removed outlier: 4.222A pdb=" N GLU A 327 " --> pdb=" O CYS A 541 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N ASP A 577 " --> pdb=" O ILE A 590 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ALA A 578 " --> pdb=" O GLY A 569 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 357 through 361 removed outlier: 3.647A pdb=" N ASN A 357 " --> pdb=" O SER A 402 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASN A 397 " --> pdb=" O GLU A 519 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 364 through 365 removed outlier: 6.497A pdb=" N CYS A 364 " --> pdb=" O CYS A 528 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 455 through 457 Processing sheet with id=AB1, first strand: chain 'A' and resid 657 through 658 removed outlier: 6.166A pdb=" N GLU A 657 " --> pdb=" O ALA A 697 " (cutoff:3.500A) removed outlier: 8.694A pdb=" N THR A 699 " --> pdb=" O GLU A 657 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N ILE A 673 " --> pdb=" O ILE A 669 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 705 through 706 Processing sheet with id=AB3, first strand: chain 'A' and resid 714 through 731 removed outlier: 6.536A pdb=" N SER A 714 " --> pdb=" O THR A1079 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N THR A1079 " --> pdb=" O SER A 714 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ALA A 716 " --> pdb=" O ASN A1077 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN A1077 " --> pdb=" O ALA A 716 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N GLU A1075 " --> pdb=" O PRO A 718 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N TYR A1070 " --> pdb=" O HIS A1051 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N HIS A1051 " --> pdb=" O TYR A1070 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 714 through 731 removed outlier: 6.536A pdb=" N SER A 714 " --> pdb=" O THR A1079 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N THR A1079 " --> pdb=" O SER A 714 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ALA A 716 " --> pdb=" O ASN A1077 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN A1077 " --> pdb=" O ALA A 716 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N GLU A1075 " --> pdb=" O PRO A 718 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 736 through 739 removed outlier: 4.268A pdb=" N LYS A 736 " --> pdb=" O LEU A 864 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 791 through 793 Processing sheet with id=AB7, first strand: chain 'A' and resid 1123 through 1128 removed outlier: 5.507A pdb=" N VAL A1125 " --> pdb=" O PHE A1092 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N PHE A1092 " --> pdb=" O VAL A1125 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N GLY A1127 " --> pdb=" O ALA A1090 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.211A pdb=" N ASN B 61 " --> pdb=" O TYR B 272 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N TYR B 272 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA B 267 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN B 188 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N PHE B 201 " --> pdb=" O ASP B 231 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ASP B 231 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ILE B 203 " --> pdb=" O LEU B 229 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N HIS B 207 " --> pdb=" O ALA B 225 " (cutoff:3.500A) removed outlier: 9.247A pdb=" N ALA B 225 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N VAL B 36 " --> pdb=" O LEU B 226 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.976A pdb=" N ASP B 290 " --> pdb=" O LYS B 281 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.800A pdb=" N GLY B 103 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 134 through 135 removed outlier: 7.092A pdb=" N GLN B 134 " --> pdb=" O SER B 162 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 314 through 322 removed outlier: 7.258A pdb=" N VAL B 598 " --> pdb=" O THR B 318 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ASN B 320 " --> pdb=" O GLY B 596 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N GLY B 596 " --> pdb=" O ASN B 320 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLY B 597 " --> pdb=" O GLN B 616 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 327 through 328 removed outlier: 6.617A pdb=" N GLU B 327 " --> pdb=" O ASN B 543 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ASP B 577 " --> pdb=" O ILE B 590 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA B 578 " --> pdb=" O GLY B 569 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 357 through 362 removed outlier: 3.577A pdb=" N ASN B 357 " --> pdb=" O SER B 402 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER B 402 " --> pdb=" O ASN B 357 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN B 397 " --> pdb=" O GLU B 519 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N CYS B 435 " --> pdb=" O LEU B 516 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA B 438 " --> pdb=" O THR B 379 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 364 through 365 removed outlier: 6.310A pdb=" N CYS B 364 " --> pdb=" O CYS B 528 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'B' and resid 455 through 457 Processing sheet with id=AC8, first strand: chain 'B' and resid 657 through 658 removed outlier: 6.692A pdb=" N ILE B 673 " --> pdb=" O ILE B 669 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 704 through 707 Processing sheet with id=AD1, first strand: chain 'B' and resid 714 through 731 removed outlier: 6.791A pdb=" N GLN B1074 " --> pdb=" O THR B 719 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N PHE B 721 " --> pdb=" O PRO B1072 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N ILE B 723 " --> pdb=" O TYR B1070 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N TYR B1070 " --> pdb=" O ILE B 723 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N VAL B 725 " --> pdb=" O VAL B1068 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N VAL B1068 " --> pdb=" O VAL B 725 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR B 727 " --> pdb=" O LEU B1066 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N LEU B1066 " --> pdb=" O THR B 727 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N ILE B 729 " --> pdb=" O VAL B1064 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL B1064 " --> pdb=" O ILE B 729 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N GLY B1062 " --> pdb=" O PRO B 731 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N TYR B1070 " --> pdb=" O HIS B1051 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N HIS B1051 " --> pdb=" O TYR B1070 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 714 through 731 removed outlier: 6.791A pdb=" N GLN B1074 " --> pdb=" O THR B 719 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N PHE B 721 " --> pdb=" O PRO B1072 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N ILE B 723 " --> pdb=" O TYR B1070 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N TYR B1070 " --> pdb=" O ILE B 723 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N VAL B 725 " --> pdb=" O VAL B1068 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N VAL B1068 " --> pdb=" O VAL B 725 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR B 727 " --> pdb=" O LEU B1066 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N LEU B1066 " --> pdb=" O THR B 727 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N ILE B 729 " --> pdb=" O VAL B1064 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL B1064 " --> pdb=" O ILE B 729 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N GLY B1062 " --> pdb=" O PRO B 731 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 736 through 739 removed outlier: 4.180A pdb=" N LYS B 736 " --> pdb=" O LEU B 864 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 1123 through 1128 removed outlier: 4.390A pdb=" N ALA B1090 " --> pdb=" O SER B1126 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 28 through 30 removed outlier: 8.255A pdb=" N ASN C 61 " --> pdb=" O TYR C 272 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N TYR C 272 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N PHE C 201 " --> pdb=" O ASP C 231 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ASP C 231 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N ILE C 203 " --> pdb=" O LEU C 229 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 47 through 55 removed outlier: 3.920A pdb=" N ASP C 290 " --> pdb=" O LYS C 281 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 84 through 85 removed outlier: 4.236A pdb=" N ASP C 142 " --> pdb=" O LEU C 245 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.607A pdb=" N GLY C 103 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ALA C 246 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILE C 101 " --> pdb=" O ALA C 246 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 134 through 135 removed outlier: 3.656A pdb=" N GLN C 134 " --> pdb=" O SER C 162 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 314 through 322 removed outlier: 5.398A pdb=" N ILE C 315 " --> pdb=" O THR C 602 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N THR C 602 " --> pdb=" O ILE C 315 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N GLN C 317 " --> pdb=" O VAL C 600 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL C 600 " --> pdb=" O GLN C 317 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N SER C 319 " --> pdb=" O VAL C 598 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLY C 597 " --> pdb=" O GLN C 616 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 328 through 331 Processing sheet with id=AE3, first strand: chain 'C' and resid 360 through 361 removed outlier: 4.028A pdb=" N VAL C 398 " --> pdb=" O ILE C 361 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ASN C 397 " --> pdb=" O GLU C 519 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER C 517 " --> pdb=" O TYR C 399 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASP C 401 " --> pdb=" O VAL C 515 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N ALA C 438 " --> pdb=" O PHE C 378 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 360 through 361 removed outlier: 4.028A pdb=" N VAL C 398 " --> pdb=" O ILE C 361 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ASN C 397 " --> pdb=" O GLU C 519 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER C 517 " --> pdb=" O TYR C 399 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASP C 401 " --> pdb=" O VAL C 515 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 364 through 365 removed outlier: 6.469A pdb=" N CYS C 364 " --> pdb=" O CYS C 528 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 455 through 457 Processing sheet with id=AE7, first strand: chain 'C' and resid 476 through 477 Processing sheet with id=AE8, first strand: chain 'C' and resid 657 through 658 removed outlier: 6.086A pdb=" N GLU C 657 " --> pdb=" O ALA C 697 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N THR C 699 " --> pdb=" O GLU C 657 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ILE C 673 " --> pdb=" O ILE C 669 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 715 through 731 removed outlier: 6.770A pdb=" N GLN C1074 " --> pdb=" O THR C 719 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N PHE C 721 " --> pdb=" O PRO C1072 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ILE C 723 " --> pdb=" O TYR C1070 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N TYR C1070 " --> pdb=" O ILE C 723 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N VAL C 725 " --> pdb=" O VAL C1068 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL C1068 " --> pdb=" O VAL C 725 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N THR C 727 " --> pdb=" O LEU C1066 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N LEU C1066 " --> pdb=" O THR C 727 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N ILE C 729 " --> pdb=" O VAL C1064 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N VAL C1064 " --> pdb=" O ILE C 729 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N GLY C1062 " --> pdb=" O PRO C 731 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N GLY C1062 " --> pdb=" O SER C1058 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N SER C1058 " --> pdb=" O GLY C1062 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N VAL C1064 " --> pdb=" O PRO C1056 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N LEU C1066 " --> pdb=" O SER C1054 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N SER C1054 " --> pdb=" O LEU C1066 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N VAL C1068 " --> pdb=" O LEU C1052 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 736 through 739 removed outlier: 4.266A pdb=" N LYS C 736 " --> pdb=" O LEU C 864 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 1123 through 1125 Processing sheet with id=AF3, first strand: chain 'C' and resid 1097 through 1099 Processing sheet with id=AF4, first strand: chain 'X' and resid 3 through 6 removed outlier: 3.526A pdb=" N VAL X 20 " --> pdb=" O MET X 81 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'X' and resid 10 through 12 removed outlier: 3.708A pdb=" N THR X 120 " --> pdb=" O GLU X 10 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS X 12 " --> pdb=" O THR X 120 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ILE X 34 " --> pdb=" O ARG X 50 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N ARG X 50 " --> pdb=" O ILE X 34 " (cutoff:3.500A) removed outlier: 7.647A pdb=" N TRP X 36 " --> pdb=" O MET X 48 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N MET X 48 " --> pdb=" O TRP X 36 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'X' and resid 130 through 133 removed outlier: 6.244A pdb=" N TYR X 186 " --> pdb=" O ASP X 154 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N SER X 187 " --> pdb=" O ALA X 178 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ALA X 178 " --> pdb=" O SER X 187 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N SER X 189 " --> pdb=" O PHE X 176 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'X' and resid 161 through 164 Processing sheet with id=AF8, first strand: chain 'Y' and resid 272 through 274 removed outlier: 3.628A pdb=" N THR Y 289 " --> pdb=" O SER Y 274 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N THR Y 336 " --> pdb=" O ALA Y 292 " (cutoff:3.500A) removed outlier: 9.994A pdb=" N GLN Y 294 " --> pdb=" O SER Y 334 " (cutoff:3.500A) removed outlier: 9.564A pdb=" N SER Y 334 " --> pdb=" O GLN Y 294 " (cutoff:3.500A) removed outlier: 11.252A pdb=" N ILE Y 296 " --> pdb=" O SER Y 332 " (cutoff:3.500A) removed outlier: 11.042A pdb=" N SER Y 332 " --> pdb=" O ILE Y 296 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'Y' and resid 277 through 280 removed outlier: 5.775A pdb=" N LEU Y 300 " --> pdb=" O ASP Y 317 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ASP Y 317 " --> pdb=" O LEU Y 300 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N GLN Y 304 " --> pdb=" O LEU Y 313 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N LEU Y 313 " --> pdb=" O GLN Y 304 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ASP Y 317 " --> pdb=" O ASN Y 320 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'Y' and resid 277 through 280 removed outlier: 3.727A pdb=" N THR Y 364 " --> pdb=" O GLN Y 357 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'Y' and resid 381 through 385 removed outlier: 5.489A pdb=" N TYR Y 440 " --> pdb=" O ASN Y 405 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'Y' and resid 413 through 415 Processing sheet with id=AG4, first strand: chain 'Z' and resid 14 through 17 removed outlier: 3.642A pdb=" N GLN Z 14 " --> pdb=" O ALA Z 32 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU Z 29 " --> pdb=" O LEU Z 90 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU Z 90 " --> pdb=" O LEU Z 29 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR Z 78 " --> pdb=" O GLN Z 91 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'Z' and resid 19 through 21 removed outlier: 5.778A pdb=" N TRP Z 120 " --> pdb=" O ILE Z 107 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N ILE Z 107 " --> pdb=" O TRP Z 120 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN Z 122 " --> pdb=" O CYS Z 105 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA Z 42 " --> pdb=" O ASP Z 108 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N MET Z 43 " --> pdb=" O VAL Z 59 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL Z 59 " --> pdb=" O MET Z 43 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N TRP Z 45 " --> pdb=" O VAL Z 57 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N PHE Z 68 " --> pdb=" O VAL Z 59 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'U' and resid 2 through 6 removed outlier: 3.515A pdb=" N CYS U 22 " --> pdb=" O ALA U 79 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA U 79 " --> pdb=" O CYS U 22 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'U' and resid 10 through 12 removed outlier: 3.698A pdb=" N THR U 120 " --> pdb=" O GLU U 10 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS U 12 " --> pdb=" O THR U 120 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N ILE U 34 " --> pdb=" O ARG U 50 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N ARG U 50 " --> pdb=" O ILE U 34 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N TRP U 36 " --> pdb=" O MET U 48 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 130 through 133 removed outlier: 5.977A pdb=" N TYR U 186 " --> pdb=" O ASP U 154 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N SER U 187 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ALA U 178 " --> pdb=" O SER U 187 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N SER U 189 " --> pdb=" O PHE U 176 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 161 through 164 Processing sheet with id=AH1, first strand: chain 'V' and resid 271 through 274 removed outlier: 5.819A pdb=" N THR V 336 " --> pdb=" O ALA V 292 " (cutoff:3.500A) removed outlier: 10.065A pdb=" N GLN V 294 " --> pdb=" O SER V 334 " (cutoff:3.500A) removed outlier: 10.103A pdb=" N SER V 334 " --> pdb=" O GLN V 294 " (cutoff:3.500A) removed outlier: 12.098A pdb=" N ILE V 296 " --> pdb=" O SER V 332 " (cutoff:3.500A) removed outlier: 12.508A pdb=" N SER V 332 " --> pdb=" O ILE V 296 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 277 through 280 removed outlier: 3.742A pdb=" N ALA V 351 " --> pdb=" O VAL V 371 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N TRP V 302 " --> pdb=" O LEU V 314 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 277 through 280 removed outlier: 3.742A pdb=" N ALA V 351 " --> pdb=" O VAL V 371 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN V 357 " --> pdb=" O THR V 364 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N THR V 364 " --> pdb=" O GLN V 357 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'V' and resid 381 through 385 removed outlier: 5.204A pdb=" N TYR V 440 " --> pdb=" O ASN V 405 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'V' and resid 412 through 415 removed outlier: 3.916A pdb=" N LYS V 412 " --> pdb=" O THR V 464 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N THR V 464 " --> pdb=" O LYS V 412 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 14 through 17 removed outlier: 3.528A pdb=" N GLN W 14 " --> pdb=" O ALA W 32 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'W' and resid 19 through 21 removed outlier: 5.810A pdb=" N TRP W 120 " --> pdb=" O ILE W 107 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N ILE W 107 " --> pdb=" O TRP W 120 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN W 122 " --> pdb=" O CYS W 105 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA W 42 " --> pdb=" O ASP W 108 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N MET W 43 " --> pdb=" O VAL W 59 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N VAL W 59 " --> pdb=" O MET W 43 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N TRP W 45 " --> pdb=" O VAL W 57 " (cutoff:3.500A) 1337 hydrogen bonds defined for protein. 3570 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: 16.36 Time building geometry restraints manager: 13.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 10211 1.34 - 1.47: 8383 1.47 - 1.59: 14004 1.59 - 1.72: 1 1.72 - 1.85: 170 Bond restraints: 32769 Sorted by residual: bond pdb=" CA SER U 104 " pdb=" CB SER U 104 " ideal model delta sigma weight residual 1.524 1.471 0.054 1.22e-02 6.72e+03 1.93e+01 bond pdb=" N SER U 101 " pdb=" CA SER U 101 " ideal model delta sigma weight residual 1.457 1.513 -0.055 1.29e-02 6.01e+03 1.83e+01 bond pdb=" N GLU U 107 " pdb=" CA GLU U 107 " ideal model delta sigma weight residual 1.454 1.500 -0.046 1.18e-02 7.18e+03 1.52e+01 bond pdb=" CA SER U 103 " pdb=" CB SER U 103 " ideal model delta sigma weight residual 1.538 1.498 0.040 1.22e-02 6.72e+03 1.06e+01 bond pdb=" N ASP U 108 " pdb=" CA ASP U 108 " ideal model delta sigma weight residual 1.457 1.495 -0.038 1.29e-02 6.01e+03 8.69e+00 ... (remaining 32764 not shown) Histogram of bond angle deviations from ideal: 97.42 - 104.80: 552 104.80 - 112.19: 16664 112.19 - 119.58: 10180 119.58 - 126.96: 16956 126.96 - 134.35: 352 Bond angle restraints: 44704 Sorted by residual: angle pdb=" N PRO X 177 " pdb=" CA PRO X 177 " pdb=" C PRO X 177 " ideal model delta sigma weight residual 111.33 121.41 -10.08 1.43e+00 4.89e-01 4.97e+01 angle pdb=" CA PRO Y 326 " pdb=" N PRO Y 326 " pdb=" CD PRO Y 326 " ideal model delta sigma weight residual 112.00 103.96 8.04 1.40e+00 5.10e-01 3.30e+01 angle pdb=" OG1 THR X 28 " pdb=" CB THR X 28 " pdb=" CG2 THR X 28 " ideal model delta sigma weight residual 109.30 120.57 -11.27 2.00e+00 2.50e-01 3.17e+01 angle pdb=" OG1 THR X 126 " pdb=" CB THR X 126 " pdb=" CG2 THR X 126 " ideal model delta sigma weight residual 109.30 120.45 -11.15 2.00e+00 2.50e-01 3.11e+01 angle pdb=" O LEU U 99 " pdb=" C LEU U 99 " pdb=" N ALA U 100 " ideal model delta sigma weight residual 122.82 115.89 6.93 1.28e+00 6.10e-01 2.93e+01 ... (remaining 44699 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 18271 17.86 - 35.72: 1273 35.72 - 53.59: 266 53.59 - 71.45: 68 71.45 - 89.31: 19 Dihedral angle restraints: 19897 sinusoidal: 7755 harmonic: 12142 Sorted by residual: dihedral pdb=" CB CYS A 746 " pdb=" SG CYS A 746 " pdb=" SG CYS A 752 " pdb=" CB CYS A 752 " ideal model delta sinusoidal sigma weight residual -86.00 -159.08 73.08 1 1.00e+01 1.00e-02 6.81e+01 dihedral pdb=" CB CYS C 741 " pdb=" SG CYS C 741 " pdb=" SG CYS C 763 " pdb=" CB CYS C 763 " ideal model delta sinusoidal sigma weight residual -86.00 -146.01 60.01 1 1.00e+01 1.00e-02 4.80e+01 dihedral pdb=" CB CYS C 541 " pdb=" SG CYS C 541 " pdb=" SG CYS C 593 " pdb=" CB CYS C 593 " ideal model delta sinusoidal sigma weight residual -86.00 -31.69 -54.31 1 1.00e+01 1.00e-02 4.00e+01 ... (remaining 19894 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.340: 5224 0.340 - 0.680: 22 0.680 - 1.021: 1 1.021 - 1.361: 0 1.361 - 1.701: 7 Chirality restraints: 5254 Sorted by residual: chirality pdb=" CG LEU Z 29 " pdb=" CB LEU Z 29 " pdb=" CD1 LEU Z 29 " pdb=" CD2 LEU Z 29 " both_signs ideal model delta sigma weight residual False -2.59 -0.89 -1.70 2.00e-01 2.50e+01 7.23e+01 chirality pdb=" CB ILE Y 384 " pdb=" CA ILE Y 384 " pdb=" CG1 ILE Y 384 " pdb=" CG2 ILE Y 384 " both_signs ideal model delta sigma weight residual False 2.64 1.00 1.64 2.00e-01 2.50e+01 6.75e+01 chirality pdb=" CB ILE X 112 " pdb=" CA ILE X 112 " pdb=" CG1 ILE X 112 " pdb=" CG2 ILE X 112 " both_signs ideal model delta sigma weight residual False 2.64 1.01 1.63 2.00e-01 2.50e+01 6.67e+01 ... (remaining 5251 not shown) Planarity restraints: 5763 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B1137 " 0.148 2.00e-02 2.50e+03 2.97e-01 1.10e+03 pdb=" CG ASN B1137 " -0.077 2.00e-02 2.50e+03 pdb=" OD1 ASN B1137 " 0.125 2.00e-02 2.50e+03 pdb=" ND2 ASN B1137 " -0.532 2.00e-02 2.50e+03 pdb=" C1 NAG B1312 " 0.337 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 712 " 0.076 2.00e-02 2.50e+03 1.29e-01 2.08e+02 pdb=" CG ASN A 712 " -0.037 2.00e-02 2.50e+03 pdb=" OD1 ASN A 712 " 0.050 2.00e-02 2.50e+03 pdb=" ND2 ASN A 712 " -0.231 2.00e-02 2.50e+03 pdb=" C1 NAG A1310 " 0.142 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU U 99 " -0.040 2.00e-02 2.50e+03 7.65e-02 5.85e+01 pdb=" C LEU U 99 " 0.132 2.00e-02 2.50e+03 pdb=" O LEU U 99 " -0.050 2.00e-02 2.50e+03 pdb=" N ALA U 100 " -0.042 2.00e-02 2.50e+03 ... (remaining 5760 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.49: 130 2.49 - 3.09: 23219 3.09 - 3.70: 46999 3.70 - 4.30: 69192 4.30 - 4.90: 116918 Nonbonded interactions: 256458 Sorted by model distance: nonbonded pdb=" OG SER U 17 " pdb=" OE2 GLU U 82 " model vdw 1.889 2.440 nonbonded pdb=" O LYS X 63 " pdb=" NH1 ARG X 67 " model vdw 1.983 2.520 nonbonded pdb=" OH TYR A 759 " pdb=" OD1 ASP A 997 " model vdw 1.991 2.440 nonbonded pdb=" OG SER V 281 " pdb=" OD2 ASP V 284 " model vdw 2.039 2.440 nonbonded pdb=" NH2 ARG W 47 " pdb=" O GLU W 98 " model vdw 2.083 2.520 ... (remaining 256453 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 67 or (resid 68 and (name N or name CA or name \ C or name O or name CB )) or resid 81 through 95 or (resid 96 through 98 and (na \ me N or name CA or name C or name O or name CB )) or resid 99 through 107 or (re \ sid 108 through 113 and (name N or name CA or name C or name O or name CB )) or \ resid 114 through 123 or (resid 124 and (name N or name CA or name C or name O o \ r name CB )) or resid 125 through 135 or (resid 136 through 138 and (name N or n \ ame CA or name C or name O or name CB )) or resid 139 through 142 or resid 158 t \ hrough 175 or (resid 176 through 187 and (name N or name CA or name C or name O \ or name CB )) or resid 188 through 199 or (resid 200 and (name N or name CA or n \ ame C or name O or name CB )) or resid 201 through 205 or (resid 206 and (name N \ or name CA or name C or name O or name CB )) or resid 207 through 220 or (resid \ 221 and (name N or name CA or name C or name O or name CB )) or resid 222 throu \ gh 226 or (resid 227 and (name N or name CA or name C or name O or name CB )) or \ resid 228 through 247 or (resid 248 through 249 and (name N or name CA or name \ C or name O or name CB )) or resid 250 through 251 or (resid 252 through 253 and \ (name N or name CA or name C or name O or name CB )) or resid 254 through 283 o \ r (resid 284 and (name N or name CA or name C or name O or name CB )) or resid 2 \ 85 through 289 or (resid 290 through 291 and (name N or name CA or name C or nam \ e O or name CB )) or resid 292 through 306 or (resid 307 and (name N or name CA \ or name C or name O or name CB )) or resid 308 through 311 or (resid 312 through \ 313 and (name N or name CA or name C or name O or name CB )) or resid 314 throu \ gh 323 or (resid 324 and (name N or name CA or name C or name O or name CB )) or \ resid 325 through 326 or (resid 327 and (name N or name CA or name C or name O \ or name CB )) or resid 328 through 348 or (resid 349 and (name N or name CA or n \ ame C or name O or name CB )) or resid 350 through 371 or (resid 372 and (name N \ or name CA or name C or name O or name CB )) or resid 373 through 388 or (resid \ 389 and (name N or name CA or name C or name O or name CB )) or resid 390 throu \ gh 405 or (resid 406 and (name N or name CA or name C or name O or name CB )) or \ (resid 407 through 409 and (name N or name CA or name C or name O or name CB )) \ or resid 410 or (resid 411 and (name N or name CA or name C or name O or name C \ B )) or resid 412 through 426 or (resid 427 and (name N or name CA or name C or \ name O or name CB )) or resid 428 through 430 or (resid 431 and (name N or name \ CA or name C or name O or name CB )) or resid 432 through 441 or (resid 442 and \ (name N or name CA or name C or name O or name CB )) or resid 443 or (resid 444 \ through 445 and (name N or name CA or name C or name O or name CB )) or resid 44 \ 6 or (resid 447 through 448 and (name N or name CA or name C or name O or name C \ B )) or resid 449 through 464 or (resid 465 and (name N or name CA or name C or \ name O or name CB )) or resid 466 through 511 or (resid 512 and (name N or name \ CA or name C or name O or name CB )) or resid 513 through 517 or (resid 518 thro \ ugh 519 and (name N or name CA or name C or name O or name CB )) or resid 520 th \ rough 534 or (resid 535 and (name N or name CA or name C or name O or name CB )) \ or resid 536 through 539 or (resid 540 and (name N or name CA or name C or name \ O or name CB )) or resid 541 through 559 or (resid 560 through 561 and (name N \ or name CA or name C or name O or name CB )) or resid 562 through 571 or (resid \ 572 through 575 and (name N or name CA or name C or name O or name CB )) or resi \ d 576 through 615 or (resid 616 and (name N or name CA or name C or name O or na \ me CB )) or resid 617 through 665 or (resid 666 and (name N or name CA or name C \ or name O or name CB )) or resid 667 through 704 or (resid 705 and (name N or n \ ame CA or name C or name O or name CB )) or resid 706 through 739 or (resid 740 \ and (name N or name CA or name C or name O or name CB )) or resid 741 through 74 \ 2 or (resid 743 and (name N or name CA or name C or name O or name CB )) or resi \ d 744 through 747 or (resid 748 and (name N or name CA or name C or name O or na \ me CB )) or resid 749 through 778 or (resid 779 and (name N or name CA or name C \ or name O or name CB )) or resid 780 through 781 or (resid 782 through 783 and \ (name N or name CA or name C or name O or name CB )) or resid 784 through 797 or \ (resid 798 and (name N or name CA or name C or name O or name CB )) or resid 79 \ 9 through 810 or (resid 811 and (name N or name CA or name C or name O or name C \ B )) or resid 812 through 813 or (resid 814 and (name N or name CA or name C or \ name O or name CB )) or resid 815 through 821 or (resid 822 and (name N or name \ CA or name C or name O or name CB )) or resid 823 through 827 or (resid 828 and \ (name N or name CA or name C or name O or name CB )) or resid 829 through 831 or \ (resid 858 and (name N or name CA or name C or name O or name CB )) or resid 85 \ 9 through 870 or (resid 871 and (name N or name CA or name C or name O or name C \ B )) or resid 872 through 920 or (resid 921 and (name N or name CA or name C or \ name O or name CB )) or resid 922 through 941 or (resid 942 through 947 and (nam \ e N or name CA or name C or name O or name CB )) or resid 948 through 949 or (re \ sid 950 and (name N or name CA or name C or name O or name CB )) or resid 951 th \ rough 966 or (resid 967 and (name N or name CA or name C or name O or name CB )) \ or resid 968 through 997 or (resid 998 and (name N or name CA or name C or name \ O or name CB )) or resid 999 through 1016 or (resid 1017 through 1019 and (name \ N or name CA or name C or name O or name CB )) or resid 1020 through 1021 or (r \ esid 1022 through 1023 and (name N or name CA or name C or name O or name CB )) \ or resid 1024 through 1075 or (resid 1076 and (name N or name CA or name C or na \ me O or name CB )) or resid 1077 through 1094 or (resid 1095 and (name N or name \ CA or name C or name O or name CB )) or resid 1096 through 1140 or (resid 1141 \ and (name N or name CA or name C or name O or name CB )) or resid 1142 through 1 \ 143 or (resid 1144 through 1145 and (name N or name CA or name C or name O or na \ me CB )) or resid 1146 through 1148 or (resid 1149 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1301 through 1312)) selection = (chain 'B' and (resid 27 through 39 or (resid 40 and (name N or name CA or name \ C or name O or name CB )) or resid 41 through 45 or (resid 46 and (name N or nam \ e CA or name C or name O or name CB )) or resid 47 through 51 or (resid 52 throu \ gh 53 and (name N or name CA or name C or name O or name CB )) or resid 54 throu \ gh 68 or resid 81 through 86 or (resid 87 and (name N or name CA or name C or na \ me O or name CB )) or resid 88 through 95 or (resid 96 through 98 and (name N or \ name CA or name C or name O or name CB )) or resid 99 through 114 or (resid 115 \ and (name N or name CA or name C or name O or name CB )) or resid 116 through 1 \ 23 or (resid 124 and (name N or name CA or name C or name O or name CB )) or res \ id 125 through 133 or (resid 134 and (name N or name CA or name C or name O or n \ ame CB )) or resid 135 or (resid 136 through 138 and (name N or name CA or name \ C or name O or name CB )) or resid 139 through 142 or resid 158 through 160 or ( \ resid 161 through 164 and (name N or name CA or name C or name O or name CB )) o \ r resid 165 through 205 or (resid 206 and (name N or name CA or name C or name O \ or name CB )) or resid 207 through 209 or (resid 210 and (name N or name CA or \ name C or name O or name CB )) or resid 218 through 247 or (resid 248 through 24 \ 9 and (name N or name CA or name C or name O or name CB )) or resid 250 through \ 256 or (resid 257 and (name N or name CA or name C or name O or name CB )) or re \ sid 258 through 283 or (resid 284 and (name N or name CA or name C or name O or \ name CB )) or resid 285 through 289 or (resid 290 through 291 and (name N or nam \ e CA or name C or name O or name CB )) or resid 292 through 311 or (resid 312 th \ rough 313 and (name N or name CA or name C or name O or name CB )) or resid 314 \ through 321 or (resid 322 and (name N or name CA or name C or name O or name CB \ )) or resid 323 through 326 or (resid 327 and (name N or name CA or name C or na \ me O or name CB )) or resid 328 through 334 or (resid 335 and (name N or name CA \ or name C or name O or name CB )) or resid 336 through 348 or (resid 349 and (n \ ame N or name CA or name C or name O or name CB )) or resid 350 through 358 or ( \ resid 359 through 360 and (name N or name CA or name C or name O or name CB )) o \ r resid 361 through 388 or (resid 389 and (name N or name CA or name C or name O \ or name CB )) or resid 390 or (resid 391 and (name N or name CA or name C or na \ me O or name CB )) or resid 392 through 407 or (resid 408 through 409 and (name \ N or name CA or name C or name O or name CB )) or resid 410 through 443 or (resi \ d 444 through 445 and (name N or name CA or name C or name O or name CB )) or re \ sid 446 through 461 or (resid 462 and (name N or name CA or name C or name O or \ name CB )) or resid 463 through 530 or (resid 531 through 532 and (name N or nam \ e CA or name C or name O or name CB )) or resid 533 through 534 or (resid 535 an \ d (name N or name CA or name C or name O or name CB )) or resid 536 through 539 \ or (resid 540 and (name N or name CA or name C or name O or name CB )) or resid \ 541 through 556 or (resid 557 and (name N or name CA or name C or name O or name \ CB )) or resid 558 or (resid 559 through 561 and (name N or name CA or name C o \ r name O or name CB )) or resid 562 through 566 or (resid 567 and (name N or nam \ e CA or name C or name O or name CB )) or resid 568 through 573 or (resid 574 th \ rough 575 and (name N or name CA or name C or name O or name CB )) or resid 576 \ through 615 or (resid 616 and (name N or name CA or name C or name O or name CB \ )) or resid 617 through 623 or resid 644 through 679 or resid 694 through 739 or \ (resid 740 and (name N or name CA or name C or name O or name CB )) or resid 74 \ 1 through 747 or (resid 748 and (name N or name CA or name C or name O or name C \ B )) or resid 749 through 750 or (resid 751 and (name N or name CA or name C or \ name O or name CB )) or resid 752 through 778 or (resid 779 and (name N or name \ CA or name C or name O or name CB )) or resid 780 through 781 or (resid 782 thro \ ugh 783 and (name N or name CA or name C or name O or name CB )) or resid 784 th \ rough 813 or (resid 814 and (name N or name CA or name C or name O or name CB )) \ or resid 815 through 830 or (resid 831 and (name N or name CA or name C or name \ O or name CB )) or (resid 858 and (name N or name CA or name C or name O or nam \ e CB )) or resid 859 through 870 or (resid 871 and (name N or name CA or name C \ or name O or name CB )) or resid 872 through 941 or (resid 942 through 947 and ( \ name N or name CA or name C or name O or name CB )) or resid 948 through 987 or \ (resid 988 and (name N or name CA or name C or name O or name CB )) or resid 989 \ through 990 or (resid 991 through 992 and (name N or name CA or name C or name \ O or name CB )) or resid 993 through 997 or (resid 998 and (name N or name CA or \ name C or name O or name CB )) or resid 999 through 1016 or (resid 1017 through \ 1019 and (name N or name CA or name C or name O or name CB )) or resid 1020 thr \ ough 1021 or (resid 1022 through 1023 and (name N or name CA or name C or name O \ or name CB )) or resid 1024 through 1040 or (resid 1041 and (name N or name CA \ or name C or name O or name CB )) or resid 1042 through 1053 or (resid 1054 and \ (name N or name CA or name C or name O or name CB )) or resid 1055 through 1094 \ or (resid 1095 and (name N or name CA or name C or name O or name CB )) or resid \ 1096 through 1113 or (resid 1114 and (name N or name CA or name C or name O or \ name CB )) or resid 1115 through 1146 or (resid 1147 through 1149 and (name N or \ name CA or name C or name O or name CB )) or resid 1301 through 1312)) selection = (chain 'C' and (resid 27 through 39 or (resid 40 and (name N or name CA or name \ C or name O or name CB )) or resid 41 through 51 or (resid 52 through 53 and (na \ me N or name CA or name C or name O or name CB )) or resid 54 through 67 or (res \ id 68 and (name N or name CA or name C or name O or name CB )) or resid 81 throu \ gh 86 or (resid 87 and (name N or name CA or name C or name O or name CB )) or r \ esid 88 through 107 or (resid 108 through 113 and (name N or name CA or name C o \ r name O or name CB )) or resid 114 or (resid 115 and (name N or name CA or name \ C or name O or name CB )) or resid 116 through 120 or (resid 121 through 124 an \ d (name N or name CA or name C or name O or name CB )) or resid 125 through 160 \ or (resid 161 through 164 and (name N or name CA or name C or name O or name CB \ )) or resid 165 through 199 or (resid 200 and (name N or name CA or name C or na \ me O or name CB )) or resid 201 through 220 or (resid 221 and (name N or name CA \ or name C or name O or name CB )) or resid 222 through 226 or (resid 227 and (n \ ame N or name CA or name C or name O or name CB )) or resid 228 through 251 or ( \ resid 252 through 253 and (name N or name CA or name C or name O or name CB )) o \ r resid 254 through 256 or (resid 257 and (name N or name CA or name C or name O \ or name CB )) or resid 258 through 323 or (resid 324 and (name N or name CA or \ name C or name O or name CB )) or resid 325 or (resid 326 through 327 and (name \ N or name CA or name C or name O or name CB )) or resid 328 through 334 or (resi \ d 335 and (name N or name CA or name C or name O or name CB )) or resid 336 thro \ ugh 359 or (resid 360 and (name N or name CA or name C or name O or name CB )) o \ r resid 361 through 405 or (resid 406 and (name N or name CA or name C or name O \ or name CB )) or resid 407 or (resid 408 through 409 and (name N or name CA or \ name C or name O or name CB )) or resid 410 or (resid 411 and (name N or name CA \ or name C or name O or name CB )) or resid 412 through 417 or (resid 418 and (n \ ame N or name CA or name C or name O or name CB )) or resid 419 through 426 or ( \ resid 427 and (name N or name CA or name C or name O or name CB )) or resid 428 \ through 447 or (resid 448 and (name N or name CA or name C or name O or name CB \ )) or resid 449 through 460 or (resid 461 through 462 and (name N or name CA or \ name C or name O or name CB )) or resid 463 through 467 or (resid 468 and (name \ N or name CA or name C or name O or name CB )) or resid 469 through 489 or (resi \ d 490 and (name N or name CA or name C or name O or name CB )) or resid 491 thro \ ugh 502 or (resid 503 and (name N or name CA or name C or name O or name CB )) o \ r resid 504 through 511 or (resid 512 and (name N or name CA or name C or name O \ or name CB )) or resid 513 through 517 or (resid 518 through 519 and (name N or \ name CA or name C or name O or name CB )) or resid 520 through 566 or (resid 56 \ 7 and (name N or name CA or name C or name O or name CB )) or resid 568 through \ 571 or (resid 572 through 575 and (name N or name CA or name C or name O or name \ CB )) or resid 576 through 582 or (resid 583 and (name N or name CA or name C o \ r name O or name CB )) or resid 584 through 620 or (resid 621 and (name N or nam \ e CA or name C or name O or name CB )) or resid 622 through 623 or resid 644 thr \ ough 679 or resid 694 through 742 or (resid 743 and (name N or name CA or name C \ or name O or name CB )) or resid 744 through 750 or (resid 751 and (name N or n \ ame CA or name C or name O or name CB )) or resid 752 through 810 or (resid 811 \ and (name N or name CA or name C or name O or name CB )) or resid 812 through 82 \ 1 or (resid 822 and (name N or name CA or name C or name O or name CB )) or resi \ d 823 through 827 or (resid 828 and (name N or name CA or name C or name O or na \ me CB )) or resid 829 through 831 or resid 858 through 920 or (resid 921 and (na \ me N or name CA or name C or name O or name CB )) or resid 922 through 923 or (r \ esid 924 and (name N or name CA or name C or name O or name CB )) or resid 925 t \ hrough 935 or (resid 936 and (name N or name CA or name C or name O or name CB ) \ ) or resid 937 through 938 or (resid 939 and (name N or name CA or name C or nam \ e O or name CB )) or resid 940 through 943 or (resid 944 through 947 and (name N \ or name CA or name C or name O or name CB )) or resid 948 through 949 or (resid \ 950 and (name N or name CA or name C or name O or name CB )) or resid 951 throu \ gh 966 or (resid 967 and (name N or name CA or name C or name O or name CB )) or \ resid 968 through 1053 or (resid 1054 and (name N or name CA or name C or name \ O or name CB )) or resid 1055 through 1109 or (resid 1110 and (name N or name CA \ or name C or name O or name CB )) or resid 1111 through 1113 or (resid 1114 and \ (name N or name CA or name C or name O or name CB )) or resid 1115 through 1140 \ or (resid 1141 and (name N or name CA or name C or name O or name CB )) or resi \ d 1142 through 1146 or (resid 1147 through 1149 and (name N or name CA or name C \ or name O or name CB )) or resid 1301 through 1312)) } ncs_group { reference = chain 'D' selection = chain 'E' } ncs_group { reference = chain 'U' selection = chain 'X' } ncs_group { reference = chain 'V' selection = chain 'Y' } ncs_group { reference = chain 'W' selection = chain 'Z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.860 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 23.280 Check model and map are aligned: 0.470 Set scattering table: 0.280 Process input model: 86.820 Find NCS groups from input model: 2.650 Set up NCS constraints: 0.250 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:13.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 133.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7254 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.104 32769 Z= 0.195 Angle : 0.607 15.573 44704 Z= 0.324 Chirality : 0.077 1.701 5254 Planarity : 0.004 0.095 5725 Dihedral : 13.022 89.309 11948 Min Nonbonded Distance : 1.889 Molprobity Statistics. All-atom Clashscore : 4.63 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.17 % Favored : 96.78 % Rotamer: Outliers : 0.12 % Allowed : 9.08 % Favored : 90.80 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.13), residues: 4127 helix: 1.95 (0.21), residues: 688 sheet: 0.54 (0.14), residues: 1226 loop : -0.51 (0.13), residues: 2213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP X 106 HIS 0.001 0.000 HIS B 248 PHE 0.029 0.001 PHE B 168 TYR 0.019 0.001 TYR X 94 ARG 0.011 0.000 ARG W 61 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 527 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 523 time to evaluate : 3.299 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: A 312 GLU cc_start: 0.7647 (mt-10) cc_final: 0.7372 (mp0) REVERT: A 511 TYR cc_start: 0.7954 (m-80) cc_final: 0.7554 (m-80) REVERT: A 584 THR cc_start: 0.8711 (p) cc_final: 0.8395 (t) REVERT: A 606 ASN cc_start: 0.7087 (t0) cc_final: 0.6785 (t160) REVERT: A 907 TYR cc_start: 0.8046 (m-10) cc_final: 0.7544 (m-10) REVERT: A 1076 LYS cc_start: 0.8490 (ttmm) cc_final: 0.8231 (mttp) REVERT: B 1034 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7441 (mt-10) REVERT: C 190 ARG cc_start: 0.7676 (mtm-85) cc_final: 0.7443 (mtt-85) REVERT: C 606 ASN cc_start: 0.7393 (t0) cc_final: 0.7190 (t0) REVERT: Y 344 SER cc_start: 0.4980 (t) cc_final: 0.4641 (m) REVERT: U 48 MET cc_start: 0.4336 (mpp) cc_final: 0.3936 (mpp) REVERT: U 57 THR cc_start: 0.6665 (p) cc_final: 0.6415 (p) outliers start: 4 outliers final: 2 residues processed: 524 average time/residue: 1.1485 time to fit residues: 734.8411 Evaluate side-chains 487 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 484 time to evaluate : 3.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1034 GLU Chi-restraints excluded: chain U residue 106 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 351 optimal weight: 30.0000 chunk 315 optimal weight: 8.9990 chunk 174 optimal weight: 1.9990 chunk 107 optimal weight: 0.5980 chunk 212 optimal weight: 4.9990 chunk 168 optimal weight: 1.9990 chunk 326 optimal weight: 30.0000 chunk 126 optimal weight: 1.9990 chunk 198 optimal weight: 0.3980 chunk 242 optimal weight: 50.0000 chunk 377 optimal weight: 8.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 324 GLN A 609 ASN A 765 GLN A 782 GLN A 963 ASN A1008 GLN B 30 ASN B 706 ASN B 875 GLN ** B 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1091 HIS C 121 ASN C 188 ASN C 196 ASN C 543 ASN Y 346 GLN V 391 GLN ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7391 moved from start: 0.1365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.110 32769 Z= 0.445 Angle : 0.650 10.030 44704 Z= 0.344 Chirality : 0.050 0.211 5254 Planarity : 0.005 0.059 5725 Dihedral : 5.921 54.463 5309 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 4.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 2.55 % Allowed : 9.89 % Favored : 87.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.13), residues: 4127 helix: 1.63 (0.21), residues: 686 sheet: 0.59 (0.14), residues: 1226 loop : -0.68 (0.13), residues: 2215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP X 106 HIS 0.010 0.001 HIS A 207 PHE 0.026 0.002 PHE A 546 TYR 0.034 0.002 TYR A 268 ARG 0.008 0.001 ARG U 67 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 583 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 498 time to evaluate : 3.725 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 386 SER cc_start: 0.8111 (p) cc_final: 0.7896 (t) REVERT: A 412 GLN cc_start: 0.8368 (mt0) cc_final: 0.7776 (tt0) REVERT: A 511 TYR cc_start: 0.7956 (m-80) cc_final: 0.7529 (m-80) REVERT: A 577 ASP cc_start: 0.7752 (t0) cc_final: 0.7420 (t0) REVERT: A 584 THR cc_start: 0.8664 (p) cc_final: 0.8453 (t) REVERT: A 606 ASN cc_start: 0.7179 (t0) cc_final: 0.6904 (t160) REVERT: A 743 MET cc_start: 0.8583 (OUTLIER) cc_final: 0.8171 (ttt) REVERT: A 817 LYS cc_start: 0.8153 (OUTLIER) cc_final: 0.7721 (mtmm) REVERT: A 1076 LYS cc_start: 0.8506 (ttmm) cc_final: 0.8255 (mtpt) REVERT: B 368 TYR cc_start: 0.7772 (m-80) cc_final: 0.7570 (m-80) REVERT: B 767 LYS cc_start: 0.8611 (ttmm) cc_final: 0.8401 (ttpp) REVERT: B 903 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8489 (mtm) REVERT: B 1022 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7591 (ttm-80) REVERT: C 52 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7539 (tm-30) REVERT: C 188 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7418 (p0) REVERT: C 190 ARG cc_start: 0.7913 (mtm-85) cc_final: 0.7325 (mtt-85) REVERT: C 602 THR cc_start: 0.8709 (p) cc_final: 0.8451 (p) REVERT: C 606 ASN cc_start: 0.7478 (t0) cc_final: 0.7246 (t0) REVERT: C 734 MET cc_start: 0.8725 (OUTLIER) cc_final: 0.8522 (ptp) REVERT: C 764 THR cc_start: 0.8421 (m) cc_final: 0.8191 (m) REVERT: C 878 SER cc_start: 0.8807 (t) cc_final: 0.8584 (m) REVERT: C 919 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8174 (tt) REVERT: X 118 MET cc_start: 0.3061 (tpt) cc_final: 0.0838 (tpt) REVERT: Y 344 SER cc_start: 0.4931 (t) cc_final: 0.4532 (m) REVERT: U 48 MET cc_start: 0.4807 (mpp) cc_final: 0.4563 (mpp) REVERT: U 70 ILE cc_start: 0.7092 (tp) cc_final: 0.6837 (tp) REVERT: U 118 MET cc_start: 0.5930 (tpt) cc_final: 0.5177 (tpt) REVERT: V 271 MET cc_start: 0.5967 (OUTLIER) cc_final: 0.5743 (ptp) outliers start: 85 outliers final: 38 residues processed: 532 average time/residue: 1.1247 time to fit residues: 734.2801 Evaluate side-chains 517 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 470 time to evaluate : 3.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 396 THR Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 708 VAL Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 903 MET Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1022 ARG Chi-restraints excluded: chain B residue 1136 VAL Chi-restraints excluded: chain C residue 52 GLN Chi-restraints excluded: chain C residue 88 ASP Chi-restraints excluded: chain C residue 188 ASN Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 552 THR Chi-restraints excluded: chain C residue 734 MET Chi-restraints excluded: chain C residue 766 LEU Chi-restraints excluded: chain C residue 811 ASP Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 919 LEU Chi-restraints excluded: chain C residue 1126 SER Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 398 SER Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 271 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 209 optimal weight: 0.2980 chunk 117 optimal weight: 0.6980 chunk 314 optimal weight: 5.9990 chunk 257 optimal weight: 0.3980 chunk 104 optimal weight: 1.9990 chunk 378 optimal weight: 1.9990 chunk 408 optimal weight: 0.8980 chunk 337 optimal weight: 4.9990 chunk 375 optimal weight: 20.0000 chunk 129 optimal weight: 4.9990 chunk 303 optimal weight: 0.0980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN A 324 GLN A 543 ASN A 765 GLN A1008 GLN A1128 ASN B 807 GLN C 196 ASN ** C 706 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 910 ASN C 952 GLN ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7356 moved from start: 0.1571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 32769 Z= 0.195 Angle : 0.554 8.429 44704 Z= 0.290 Chirality : 0.045 0.339 5254 Planarity : 0.004 0.053 5725 Dihedral : 5.457 53.597 5304 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 4.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 2.28 % Allowed : 12.04 % Favored : 85.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.13), residues: 4127 helix: 1.76 (0.21), residues: 678 sheet: 0.58 (0.14), residues: 1208 loop : -0.63 (0.13), residues: 2241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP X 106 HIS 0.003 0.001 HIS A1091 PHE 0.015 0.001 PHE A 568 TYR 0.019 0.001 TYR A 268 ARG 0.006 0.000 ARG A 986 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 568 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 492 time to evaluate : 2.833 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: A 386 SER cc_start: 0.8067 (p) cc_final: 0.7866 (t) REVERT: A 412 GLN cc_start: 0.8319 (mt0) cc_final: 0.7784 (tt0) REVERT: A 511 TYR cc_start: 0.7932 (m-80) cc_final: 0.7519 (m-80) REVERT: A 577 ASP cc_start: 0.7724 (t0) cc_final: 0.7418 (t0) REVERT: A 606 ASN cc_start: 0.7196 (t0) cc_final: 0.6922 (t160) REVERT: A 727 THR cc_start: 0.8656 (OUTLIER) cc_final: 0.8377 (m) REVERT: A 743 MET cc_start: 0.8564 (OUTLIER) cc_final: 0.8116 (ttt) REVERT: A 1076 LYS cc_start: 0.8483 (ttmm) cc_final: 0.8278 (mttp) REVERT: B 53 ASP cc_start: 0.7973 (t0) cc_final: 0.7751 (t70) REVERT: B 283 ASN cc_start: 0.7971 (p0) cc_final: 0.7706 (p0) REVERT: B 1075 GLU cc_start: 0.8159 (pm20) cc_final: 0.7791 (pm20) REVERT: C 602 THR cc_start: 0.8691 (p) cc_final: 0.8449 (p) REVERT: C 606 ASN cc_start: 0.7477 (t0) cc_final: 0.7272 (t0) REVERT: C 878 SER cc_start: 0.8795 (t) cc_final: 0.8562 (m) REVERT: X 118 MET cc_start: 0.2856 (tpt) cc_final: 0.0721 (tpt) REVERT: Y 271 MET cc_start: 0.2910 (OUTLIER) cc_final: 0.2580 (mpp) REVERT: Y 344 SER cc_start: 0.5011 (t) cc_final: 0.4620 (m) REVERT: U 48 MET cc_start: 0.4724 (mpp) cc_final: 0.4474 (mpp) REVERT: U 118 MET cc_start: 0.6085 (tpt) cc_final: 0.5555 (tpt) REVERT: U 119 VAL cc_start: 0.3606 (p) cc_final: 0.2881 (m) outliers start: 76 outliers final: 40 residues processed: 524 average time/residue: 1.1505 time to fit residues: 740.8471 Evaluate side-chains 531 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 488 time to evaluate : 3.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 727 THR Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 938 GLN Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 997 ASP Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 708 VAL Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 766 LEU Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 106 TRP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 373 optimal weight: 0.9990 chunk 284 optimal weight: 0.9990 chunk 196 optimal weight: 0.0370 chunk 41 optimal weight: 8.9990 chunk 180 optimal weight: 0.0670 chunk 254 optimal weight: 0.8980 chunk 379 optimal weight: 20.0000 chunk 402 optimal weight: 4.9990 chunk 198 optimal weight: 0.2980 chunk 359 optimal weight: 30.0000 chunk 108 optimal weight: 1.9990 overall best weight: 0.4598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN A 324 GLN A 357 ASN A 644 ASN A 765 GLN A 782 GLN A 790 GLN A 963 ASN A1008 GLN C 121 ASN C 196 ASN C 706 ASN ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7354 moved from start: 0.1829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 32769 Z= 0.189 Angle : 0.531 8.607 44704 Z= 0.278 Chirality : 0.045 0.472 5254 Planarity : 0.004 0.055 5725 Dihedral : 5.266 54.225 5304 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 2.73 % Allowed : 12.91 % Favored : 84.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.13), residues: 4127 helix: 1.87 (0.21), residues: 674 sheet: 0.67 (0.14), residues: 1195 loop : -0.63 (0.13), residues: 2258 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP X 106 HIS 0.003 0.001 HIS C1067 PHE 0.022 0.001 PHE C 168 TYR 0.020 0.001 TYR C 170 ARG 0.006 0.000 ARG C 331 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 584 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 493 time to evaluate : 3.072 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 386 SER cc_start: 0.8067 (p) cc_final: 0.7866 (t) REVERT: A 412 GLN cc_start: 0.8310 (mt0) cc_final: 0.7793 (tt0) REVERT: A 491 CYS cc_start: 0.4096 (OUTLIER) cc_final: 0.3697 (m) REVERT: A 511 TYR cc_start: 0.7944 (m-80) cc_final: 0.7529 (m-80) REVERT: A 577 ASP cc_start: 0.7732 (t0) cc_final: 0.7407 (t0) REVERT: A 606 ASN cc_start: 0.7244 (t0) cc_final: 0.6964 (t160) REVERT: A 727 THR cc_start: 0.8627 (OUTLIER) cc_final: 0.8380 (m) REVERT: A 743 MET cc_start: 0.8557 (OUTLIER) cc_final: 0.8088 (ttt) REVERT: A 1076 LYS cc_start: 0.8478 (ttmm) cc_final: 0.8263 (mttm) REVERT: B 53 ASP cc_start: 0.7975 (t0) cc_final: 0.7747 (t70) REVERT: B 283 ASN cc_start: 0.7961 (p0) cc_final: 0.7710 (p0) REVERT: B 1017 ARG cc_start: 0.8416 (mtm-85) cc_final: 0.8177 (mtm-85) REVERT: B 1075 GLU cc_start: 0.8142 (pm20) cc_final: 0.7720 (pm20) REVERT: C 878 SER cc_start: 0.8790 (t) cc_final: 0.8559 (m) REVERT: X 118 MET cc_start: 0.2900 (tpt) cc_final: 0.0627 (tpt) REVERT: Y 271 MET cc_start: 0.3022 (OUTLIER) cc_final: 0.2764 (mpp) REVERT: U 48 MET cc_start: 0.4912 (mpp) cc_final: 0.4698 (mpp) REVERT: U 52 ILE cc_start: 0.8866 (mp) cc_final: 0.8621 (mm) REVERT: U 118 MET cc_start: 0.6065 (tpt) cc_final: 0.5560 (tpt) REVERT: U 119 VAL cc_start: 0.3538 (p) cc_final: 0.2860 (m) REVERT: V 271 MET cc_start: 0.4428 (OUTLIER) cc_final: 0.3707 (mtp) outliers start: 91 outliers final: 51 residues processed: 537 average time/residue: 1.1135 time to fit residues: 735.0037 Evaluate side-chains 538 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 482 time to evaluate : 3.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 727 THR Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 997 ASP Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1042 ARG Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 743 MET Chi-restraints excluded: chain C residue 757 LEU Chi-restraints excluded: chain C residue 811 ASP Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain C residue 1117 ILE Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 271 MET Chi-restraints excluded: chain V residue 339 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 334 optimal weight: 20.0000 chunk 228 optimal weight: 0.5980 chunk 5 optimal weight: 1.9990 chunk 299 optimal weight: 0.9990 chunk 165 optimal weight: 0.9980 chunk 343 optimal weight: 0.0040 chunk 277 optimal weight: 0.9980 chunk 0 optimal weight: 1.9990 chunk 205 optimal weight: 0.9990 chunk 360 optimal weight: 0.9990 chunk 101 optimal weight: 0.6980 overall best weight: 0.6592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN A 324 GLN A 357 ASN A 782 GLN A 963 ASN A1008 GLN B 30 ASN B 188 ASN B 706 ASN ** B 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 196 ASN C 706 ASN ** Z 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7373 moved from start: 0.2071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 32769 Z= 0.234 Angle : 0.547 9.178 44704 Z= 0.285 Chirality : 0.046 0.522 5254 Planarity : 0.004 0.067 5725 Dihedral : 5.349 54.150 5304 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 2.97 % Allowed : 13.06 % Favored : 83.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.13), residues: 4127 helix: 1.78 (0.21), residues: 681 sheet: 0.69 (0.14), residues: 1213 loop : -0.65 (0.13), residues: 2233 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP X 106 HIS 0.004 0.001 HIS C1067 PHE 0.024 0.001 PHE A 646 TYR 0.023 0.001 TYR A 268 ARG 0.007 0.000 ARG C 331 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 595 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 496 time to evaluate : 3.431 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: A 412 GLN cc_start: 0.8327 (mt0) cc_final: 0.7773 (tt0) REVERT: A 491 CYS cc_start: 0.4177 (OUTLIER) cc_final: 0.3770 (m) REVERT: A 577 ASP cc_start: 0.7762 (t0) cc_final: 0.7434 (t0) REVERT: A 606 ASN cc_start: 0.7290 (t0) cc_final: 0.7011 (t160) REVERT: A 727 THR cc_start: 0.8633 (OUTLIER) cc_final: 0.8405 (m) REVERT: A 743 MET cc_start: 0.8566 (OUTLIER) cc_final: 0.8147 (ttt) REVERT: A 1076 LYS cc_start: 0.8470 (ttmm) cc_final: 0.8219 (mtpt) REVERT: B 53 ASP cc_start: 0.7981 (t0) cc_final: 0.7757 (t70) REVERT: B 283 ASN cc_start: 0.7976 (p0) cc_final: 0.7707 (p0) REVERT: B 1017 ARG cc_start: 0.8424 (mtm-85) cc_final: 0.8172 (mtm-85) REVERT: B 1075 GLU cc_start: 0.8136 (pm20) cc_final: 0.7755 (pm20) REVERT: C 773 ILE cc_start: 0.8417 (pt) cc_final: 0.8199 (mt) REVERT: C 878 SER cc_start: 0.8795 (t) cc_final: 0.8585 (m) REVERT: X 118 MET cc_start: 0.2769 (tpt) cc_final: 0.0546 (tpt) REVERT: Y 271 MET cc_start: 0.3069 (OUTLIER) cc_final: 0.2817 (mpp) REVERT: U 52 ILE cc_start: 0.8927 (mp) cc_final: 0.8708 (mm) REVERT: U 70 ILE cc_start: 0.6977 (tp) cc_final: 0.6654 (tp) REVERT: U 118 MET cc_start: 0.6062 (tpt) cc_final: 0.5339 (tpt) REVERT: V 271 MET cc_start: 0.5005 (OUTLIER) cc_final: 0.3765 (mtp) outliers start: 99 outliers final: 61 residues processed: 550 average time/residue: 1.1605 time to fit residues: 785.5029 Evaluate side-chains 548 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 482 time to evaluate : 3.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 648 THR Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 727 THR Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 997 ASP Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain A residue 1139 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 533 SER Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 534 THR Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 811 ASP Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain C residue 1117 ILE Chi-restraints excluded: chain C residue 1125 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 271 MET Chi-restraints excluded: chain V residue 339 THR Chi-restraints excluded: chain V residue 364 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 135 optimal weight: 10.0000 chunk 362 optimal weight: 3.9990 chunk 79 optimal weight: 0.9990 chunk 236 optimal weight: 0.5980 chunk 99 optimal weight: 1.9990 chunk 402 optimal weight: 6.9990 chunk 334 optimal weight: 6.9990 chunk 186 optimal weight: 0.9990 chunk 33 optimal weight: 1.9990 chunk 133 optimal weight: 6.9990 chunk 211 optimal weight: 3.9990 overall best weight: 1.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN A 320 ASN A 324 GLN A 357 ASN A 543 ASN ** A 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 904 GLN A 938 GLN A1008 GLN B 661 ASN B 706 ASN B 904 GLN C 196 ASN C 346 ASN ** C 706 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 904 GLN ** Z 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7428 moved from start: 0.2455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.105 32769 Z= 0.416 Angle : 0.612 10.392 44704 Z= 0.321 Chirality : 0.049 0.589 5254 Planarity : 0.005 0.081 5725 Dihedral : 5.487 55.053 5304 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer: Outliers : 3.33 % Allowed : 13.72 % Favored : 82.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.13), residues: 4127 helix: 1.48 (0.20), residues: 687 sheet: 0.64 (0.14), residues: 1191 loop : -0.80 (0.13), residues: 2249 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP U 36 HIS 0.006 0.001 HIS C1067 PHE 0.032 0.002 PHE A 646 TYR 0.031 0.002 TYR A 268 ARG 0.010 0.001 ARG C 190 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 617 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 506 time to evaluate : 3.324 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: A 412 GLN cc_start: 0.8388 (mt0) cc_final: 0.8032 (tt0) REVERT: A 491 CYS cc_start: 0.4156 (OUTLIER) cc_final: 0.3791 (m) REVERT: A 511 TYR cc_start: 0.8014 (m-80) cc_final: 0.7668 (m-80) REVERT: A 577 ASP cc_start: 0.7792 (t0) cc_final: 0.7539 (t0) REVERT: A 743 MET cc_start: 0.8572 (ttt) cc_final: 0.8137 (ttt) REVERT: A 817 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7719 (mtmm) REVERT: A 982 ASP cc_start: 0.7373 (t70) cc_final: 0.7022 (t0) REVERT: A 986 ARG cc_start: 0.7902 (ptm-80) cc_final: 0.7416 (ptm-80) REVERT: A 1076 LYS cc_start: 0.8475 (ttmm) cc_final: 0.8225 (mtpt) REVERT: B 53 ASP cc_start: 0.7996 (t0) cc_final: 0.7773 (t70) REVERT: B 129 LYS cc_start: 0.7870 (ttmt) cc_final: 0.7411 (tppp) REVERT: B 1022 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7850 (ttm-80) REVERT: B 1075 GLU cc_start: 0.8167 (pm20) cc_final: 0.7768 (pm20) REVERT: C 52 GLN cc_start: 0.8192 (OUTLIER) cc_final: 0.7437 (tm-30) REVERT: C 170 TYR cc_start: 0.7444 (t80) cc_final: 0.6697 (t80) REVERT: C 764 THR cc_start: 0.8464 (m) cc_final: 0.8263 (m) REVERT: C 878 SER cc_start: 0.8798 (t) cc_final: 0.8588 (m) REVERT: C 976 ILE cc_start: 0.8451 (tp) cc_final: 0.8181 (tp) REVERT: X 118 MET cc_start: 0.2826 (tpt) cc_final: 0.0560 (tpt) REVERT: Y 271 MET cc_start: 0.3109 (OUTLIER) cc_final: 0.2876 (mpp) REVERT: U 118 MET cc_start: 0.6070 (tpt) cc_final: 0.5411 (tpt) REVERT: V 271 MET cc_start: 0.4834 (OUTLIER) cc_final: 0.4304 (mtp) outliers start: 111 outliers final: 73 residues processed: 563 average time/residue: 1.1537 time to fit residues: 803.3428 Evaluate side-chains 566 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 487 time to evaluate : 3.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 779 LYS Chi-restraints excluded: chain A residue 783 GLU Chi-restraints excluded: chain A residue 794 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain A residue 1099 VAL Chi-restraints excluded: chain A residue 1139 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 734 MET Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 788 VAL Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1022 ARG Chi-restraints excluded: chain B residue 1136 VAL Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 52 GLN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 88 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 534 THR Chi-restraints excluded: chain C residue 608 SER Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 707 SER Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 712 ASN Chi-restraints excluded: chain C residue 723 ILE Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain C residue 1125 VAL Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 271 MET Chi-restraints excluded: chain V residue 339 THR Chi-restraints excluded: chain V residue 364 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 388 optimal weight: 3.9990 chunk 45 optimal weight: 0.9980 chunk 229 optimal weight: 1.9990 chunk 293 optimal weight: 0.5980 chunk 227 optimal weight: 0.6980 chunk 338 optimal weight: 9.9990 chunk 224 optimal weight: 0.9990 chunk 400 optimal weight: 5.9990 chunk 250 optimal weight: 0.5980 chunk 244 optimal weight: 50.0000 chunk 185 optimal weight: 0.9980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 324 GLN A 357 ASN A 765 GLN A 782 GLN A 910 ASN A1008 GLN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 125 ASN C 196 ASN C 706 ASN C 904 GLN ** Z 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 65 GLN ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7404 moved from start: 0.2527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 32769 Z= 0.265 Angle : 0.555 9.274 44704 Z= 0.290 Chirality : 0.046 0.517 5254 Planarity : 0.005 0.066 5725 Dihedral : 5.310 54.739 5304 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 2.85 % Allowed : 14.80 % Favored : 82.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.13), residues: 4127 helix: 1.55 (0.20), residues: 689 sheet: 0.69 (0.15), residues: 1183 loop : -0.74 (0.13), residues: 2255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP X 106 HIS 0.004 0.001 HIS C1067 PHE 0.038 0.002 PHE A 646 TYR 0.023 0.001 TYR A 268 ARG 0.011 0.000 ARG C 190 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 578 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 483 time to evaluate : 3.495 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 412 GLN cc_start: 0.8353 (mt0) cc_final: 0.8092 (tt0) REVERT: A 491 CYS cc_start: 0.4196 (OUTLIER) cc_final: 0.3807 (m) REVERT: A 501 ARG cc_start: 0.7174 (ptp90) cc_final: 0.6733 (ptp90) REVERT: A 577 ASP cc_start: 0.7771 (t0) cc_final: 0.7508 (t0) REVERT: A 743 MET cc_start: 0.8563 (OUTLIER) cc_final: 0.8175 (ttt) REVERT: A 982 ASP cc_start: 0.7414 (t70) cc_final: 0.7063 (t0) REVERT: A 1076 LYS cc_start: 0.8469 (ttmm) cc_final: 0.8216 (mtpt) REVERT: B 53 ASP cc_start: 0.7986 (t0) cc_final: 0.7765 (t70) REVERT: B 312 GLU cc_start: 0.7631 (mp0) cc_final: 0.7383 (mp0) REVERT: B 540 LYS cc_start: 0.8594 (OUTLIER) cc_final: 0.8349 (ptmm) REVERT: B 1075 GLU cc_start: 0.8117 (pm20) cc_final: 0.7764 (pm20) REVERT: C 125 ASN cc_start: 0.7145 (m-40) cc_final: 0.6779 (m-40) REVERT: C 878 SER cc_start: 0.8792 (t) cc_final: 0.8576 (m) REVERT: X 118 MET cc_start: 0.2778 (tpt) cc_final: 0.0517 (tpt) REVERT: Y 271 MET cc_start: 0.3100 (OUTLIER) cc_final: 0.2897 (mpp) outliers start: 95 outliers final: 70 residues processed: 535 average time/residue: 1.1171 time to fit residues: 731.1011 Evaluate side-chains 554 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 480 time to evaluate : 3.128 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 305 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 349 ARG Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 794 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 997 ASP Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain A residue 1139 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 239 THR Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 540 LYS Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 734 MET Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 919 LEU Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1136 VAL Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 88 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 534 THR Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 707 SER Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 712 ASN Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 969 LEU Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain C residue 1117 ILE Chi-restraints excluded: chain C residue 1125 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 339 THR Chi-restraints excluded: chain V residue 364 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 248 optimal weight: 10.0000 chunk 160 optimal weight: 0.9990 chunk 239 optimal weight: 40.0000 chunk 120 optimal weight: 0.9980 chunk 78 optimal weight: 0.1980 chunk 77 optimal weight: 0.1980 chunk 254 optimal weight: 0.9980 chunk 273 optimal weight: 0.4980 chunk 198 optimal weight: 0.2980 chunk 37 optimal weight: 0.0370 chunk 315 optimal weight: 20.0000 overall best weight: 0.2458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 324 GLN A 357 ASN A 910 ASN A1008 GLN A1128 ASN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 196 ASN C 904 GLN ** Z 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7365 moved from start: 0.2592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.075 32769 Z= 0.157 Angle : 0.531 9.890 44704 Z= 0.275 Chirality : 0.046 0.689 5254 Planarity : 0.004 0.071 5725 Dihedral : 5.214 58.870 5304 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 2.19 % Allowed : 15.52 % Favored : 82.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.13), residues: 4127 helix: 1.76 (0.21), residues: 678 sheet: 0.81 (0.14), residues: 1203 loop : -0.67 (0.13), residues: 2246 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP X 106 HIS 0.002 0.000 HIS A1051 PHE 0.036 0.001 PHE A 646 TYR 0.021 0.001 TYR C 170 ARG 0.010 0.000 ARG C 190 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 558 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 485 time to evaluate : 3.693 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 491 CYS cc_start: 0.4146 (OUTLIER) cc_final: 0.3722 (m) REVERT: A 501 ARG cc_start: 0.7090 (ptp90) cc_final: 0.6753 (ptp90) REVERT: A 577 ASP cc_start: 0.7739 (t0) cc_final: 0.7485 (t0) REVERT: A 817 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7704 (mtmm) REVERT: A 1076 LYS cc_start: 0.8446 (ttmm) cc_final: 0.8204 (mtpt) REVERT: B 53 ASP cc_start: 0.7966 (t0) cc_final: 0.7740 (t70) REVERT: B 283 ASN cc_start: 0.7955 (p0) cc_final: 0.7731 (p0) REVERT: B 301 GLU cc_start: 0.7910 (tp30) cc_final: 0.7401 (tp30) REVERT: B 312 GLU cc_start: 0.7637 (mp0) cc_final: 0.7394 (mp0) REVERT: B 663 TYR cc_start: 0.8279 (m-80) cc_final: 0.7956 (m-80) REVERT: B 1075 GLU cc_start: 0.8079 (pm20) cc_final: 0.7752 (pm20) REVERT: C 125 ASN cc_start: 0.7179 (m-40) cc_final: 0.6858 (m-40) REVERT: C 878 SER cc_start: 0.8777 (t) cc_final: 0.8563 (m) REVERT: X 118 MET cc_start: 0.2795 (tpt) cc_final: 0.0536 (tpt) REVERT: Y 271 MET cc_start: 0.3090 (OUTLIER) cc_final: 0.2793 (mpp) outliers start: 73 outliers final: 52 residues processed: 522 average time/residue: 1.1504 time to fit residues: 743.0760 Evaluate side-chains 520 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 465 time to evaluate : 3.251 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 648 THR Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 997 ASP Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 734 MET Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 937 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 712 ASN Chi-restraints excluded: chain C residue 723 ILE Chi-restraints excluded: chain C residue 937 ILE Chi-restraints excluded: chain C residue 996 ILE Chi-restraints excluded: chain C residue 1117 ILE Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 106 TRP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 364 optimal weight: 0.9980 chunk 384 optimal weight: 9.9990 chunk 350 optimal weight: 6.9990 chunk 373 optimal weight: 10.0000 chunk 224 optimal weight: 1.9990 chunk 162 optimal weight: 1.9990 chunk 293 optimal weight: 0.9980 chunk 114 optimal weight: 1.9990 chunk 337 optimal weight: 20.0000 chunk 353 optimal weight: 9.9990 chunk 372 optimal weight: 1.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 706 ASN A1008 GLN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 547 ASN B 609 ASN B 661 ASN B 706 ASN C 196 ASN C 706 ASN ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.2854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.117 32769 Z= 0.498 Angle : 0.651 18.199 44704 Z= 0.339 Chirality : 0.062 2.523 5254 Planarity : 0.005 0.067 5725 Dihedral : 5.589 54.563 5304 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 2.49 % Allowed : 15.79 % Favored : 81.73 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.00 (0.13), residues: 4127 helix: 1.38 (0.20), residues: 688 sheet: 0.68 (0.14), residues: 1194 loop : -0.83 (0.13), residues: 2245 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 889 HIS 0.007 0.001 HIS B1067 PHE 0.051 0.002 PHE A 646 TYR 0.037 0.002 TYR A 268 ARG 0.012 0.001 ARG B 190 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 563 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 480 time to evaluate : 3.496 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: A 412 GLN cc_start: 0.8502 (tt0) cc_final: 0.8206 (tt0) REVERT: A 491 CYS cc_start: 0.4169 (OUTLIER) cc_final: 0.3785 (m) REVERT: A 501 ARG cc_start: 0.7254 (ptp90) cc_final: 0.6828 (ptp90) REVERT: A 577 ASP cc_start: 0.7783 (t0) cc_final: 0.7514 (t0) REVERT: A 723 ILE cc_start: 0.8464 (OUTLIER) cc_final: 0.8034 (mm) REVERT: A 743 MET cc_start: 0.8410 (OUTLIER) cc_final: 0.7963 (ttt) REVERT: A 817 LYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7715 (mtmm) REVERT: A 982 ASP cc_start: 0.7410 (t70) cc_final: 0.7025 (t0) REVERT: A 1076 LYS cc_start: 0.8483 (ttmm) cc_final: 0.8234 (mtpt) REVERT: B 53 ASP cc_start: 0.7990 (t0) cc_final: 0.7767 (t70) REVERT: B 129 LYS cc_start: 0.7905 (ttmt) cc_final: 0.7437 (tppp) REVERT: B 312 GLU cc_start: 0.7671 (mp0) cc_final: 0.7421 (mp0) REVERT: B 540 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8407 (ptmm) REVERT: B 1075 GLU cc_start: 0.8163 (pm20) cc_final: 0.7781 (pm20) REVERT: C 125 ASN cc_start: 0.7238 (m-40) cc_final: 0.6690 (t0) REVERT: C 878 SER cc_start: 0.8796 (t) cc_final: 0.8586 (m) REVERT: C 976 ILE cc_start: 0.8488 (tp) cc_final: 0.8215 (tp) REVERT: X 118 MET cc_start: 0.2849 (tpt) cc_final: 0.0572 (tpt) REVERT: Y 271 MET cc_start: 0.3207 (OUTLIER) cc_final: 0.2889 (mpp) outliers start: 83 outliers final: 63 residues processed: 522 average time/residue: 1.1868 time to fit residues: 760.7609 Evaluate side-chains 546 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 477 time to evaluate : 3.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 349 ARG Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 783 GLU Chi-restraints excluded: chain A residue 794 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain A residue 1139 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 540 LYS Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 734 MET Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 919 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 81 ASN Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 568 PHE Chi-restraints excluded: chain C residue 593 CYS Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 706 ASN Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 104 SER Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 330 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 245 optimal weight: 9.9990 chunk 395 optimal weight: 1.9990 chunk 241 optimal weight: 50.0000 chunk 187 optimal weight: 0.5980 chunk 274 optimal weight: 0.8980 chunk 414 optimal weight: 30.0000 chunk 381 optimal weight: 8.9990 chunk 330 optimal weight: 3.9990 chunk 34 optimal weight: 0.3980 chunk 254 optimal weight: 0.8980 chunk 202 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 508 HIS A 706 ASN A 910 ASN A1008 GLN A1014 GLN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 547 ASN C 188 ASN C 196 ASN C 706 ASN ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.2865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.753 32769 Z= 0.432 Angle : 0.786 59.200 44704 Z= 0.428 Chirality : 0.066 2.909 5254 Planarity : 0.005 0.086 5725 Dihedral : 5.617 54.557 5304 Min Nonbonded Distance : 1.317 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 2.37 % Allowed : 15.85 % Favored : 81.79 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.13), residues: 4127 helix: 1.38 (0.20), residues: 688 sheet: 0.65 (0.14), residues: 1194 loop : -0.84 (0.13), residues: 2245 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 889 HIS 0.006 0.001 HIS B1067 PHE 0.050 0.002 PHE A 646 TYR 0.034 0.002 TYR A 268 ARG 0.011 0.000 ARG B 190 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8254 Ramachandran restraints generated. 4127 Oldfield, 0 Emsley, 4127 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 555 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 476 time to evaluate : 2.955 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 412 GLN cc_start: 0.8502 (tt0) cc_final: 0.8230 (tt0) REVERT: A 491 CYS cc_start: 0.4163 (OUTLIER) cc_final: 0.3778 (m) REVERT: A 501 ARG cc_start: 0.7245 (ptp90) cc_final: 0.6816 (ptp90) REVERT: A 577 ASP cc_start: 0.7767 (t0) cc_final: 0.7496 (t0) REVERT: A 723 ILE cc_start: 0.8457 (OUTLIER) cc_final: 0.8026 (mm) REVERT: A 743 MET cc_start: 0.8408 (OUTLIER) cc_final: 0.7951 (ttt) REVERT: A 817 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7711 (mtmm) REVERT: A 982 ASP cc_start: 0.7411 (t70) cc_final: 0.7026 (t0) REVERT: A 1076 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8230 (mtpt) REVERT: B 53 ASP cc_start: 0.7983 (t0) cc_final: 0.7762 (t70) REVERT: B 129 LYS cc_start: 0.7895 (ttmt) cc_final: 0.7427 (tppp) REVERT: B 312 GLU cc_start: 0.7667 (mp0) cc_final: 0.7420 (mp0) REVERT: B 540 LYS cc_start: 0.8677 (OUTLIER) cc_final: 0.8399 (ptmm) REVERT: B 1075 GLU cc_start: 0.8153 (pm20) cc_final: 0.7762 (pm20) REVERT: C 125 ASN cc_start: 0.7230 (m-40) cc_final: 0.6690 (t0) REVERT: C 878 SER cc_start: 0.8794 (t) cc_final: 0.8582 (m) REVERT: C 976 ILE cc_start: 0.8480 (tp) cc_final: 0.8209 (tp) REVERT: X 118 MET cc_start: 0.2851 (tpt) cc_final: 0.0573 (tpt) REVERT: Y 271 MET cc_start: 0.3202 (OUTLIER) cc_final: 0.2884 (mpp) REVERT: U 62 GLN cc_start: 0.7539 (OUTLIER) cc_final: 0.7289 (mm110) outliers start: 79 outliers final: 63 residues processed: 512 average time/residue: 1.1682 time to fit residues: 729.2805 Evaluate side-chains 542 residues out of total 3621 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 472 time to evaluate : 3.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 348 THR Chi-restraints excluded: chain A residue 349 ARG Chi-restraints excluded: chain A residue 371 LEU Chi-restraints excluded: chain A residue 453 ASN Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 534 THR Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain A residue 580 ARG Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 712 ASN Chi-restraints excluded: chain A residue 723 ILE Chi-restraints excluded: chain A residue 743 MET Chi-restraints excluded: chain A residue 783 GLU Chi-restraints excluded: chain A residue 794 THR Chi-restraints excluded: chain A residue 817 LYS Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 ILE Chi-restraints excluded: chain A residue 1095 GLU Chi-restraints excluded: chain A residue 1139 THR Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 230 VAL Chi-restraints excluded: chain B residue 284 GLU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 540 LYS Chi-restraints excluded: chain B residue 554 VAL Chi-restraints excluded: chain B residue 589 ASP Chi-restraints excluded: chain B residue 591 THR Chi-restraints excluded: chain B residue 593 CYS Chi-restraints excluded: chain B residue 726 THR Chi-restraints excluded: chain B residue 734 MET Chi-restraints excluded: chain B residue 750 THR Chi-restraints excluded: chain B residue 751 GLU Chi-restraints excluded: chain B residue 859 LYS Chi-restraints excluded: chain B residue 919 LEU Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain B residue 1136 VAL Chi-restraints excluded: chain B residue 1137 ASN Chi-restraints excluded: chain C residue 63 THR Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 165 ASN Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain C residue 321 PHE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 483 CYS Chi-restraints excluded: chain C residue 533 SER Chi-restraints excluded: chain C residue 568 PHE Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 706 ASN Chi-restraints excluded: chain C residue 707 SER Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 881 LEU Chi-restraints excluded: chain C residue 1125 VAL Chi-restraints excluded: chain X residue 109 VAL Chi-restraints excluded: chain Y residue 271 MET Chi-restraints excluded: chain Y residue 330 SER Chi-restraints excluded: chain Y residue 343 SER Chi-restraints excluded: chain Z residue 21 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 62 GLN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 106 TRP Chi-restraints excluded: chain V residue 330 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 416 random chunks: chunk 262 optimal weight: 0.8980 chunk 351 optimal weight: 40.0000 chunk 101 optimal weight: 0.9980 chunk 304 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 91 optimal weight: 0.8980 chunk 330 optimal weight: 0.0770 chunk 138 optimal weight: 1.9990 chunk 339 optimal weight: 8.9990 chunk 41 optimal weight: 8.9990 chunk 60 optimal weight: 1.9990 overall best weight: 0.9740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 508 HIS A 706 ASN A 910 ASN A1008 GLN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 196 ASN ** C 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 706 ASN ** C 712 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4481 r_free = 0.4481 target = 0.204503 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.145849 restraints weight = 50430.720| |-----------------------------------------------------------------------------| r_work (start): 0.3732 rms_B_bonded: 2.33 r_work: 0.3553 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3395 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3395 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7743 moved from start: 0.2863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.753 32769 Z= 0.432 Angle : 0.760 47.233 44704 Z= 0.410 Chirality : 0.077 2.971 5254 Planarity : 0.005 0.086 5725 Dihedral : 5.617 54.557 5304 Min Nonbonded Distance : 1.770 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 2.10 % Allowed : 16.06 % Favored : 81.85 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 4.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.13), residues: 4127 helix: 1.38 (0.20), residues: 688 sheet: 0.65 (0.14), residues: 1194 loop : -0.84 (0.13), residues: 2245 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 889 HIS 0.006 0.001 HIS B1067 PHE 0.050 0.002 PHE A 646 TYR 0.034 0.002 TYR A 268 ARG 0.011 0.000 ARG B 190 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 14002.65 seconds wall clock time: 247 minutes 52.99 seconds (14872.99 seconds total)