Starting phenix.real_space_refine on Thu Mar 21 14:26:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.16 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dlw_27518/03_2024/8dlw_27518.pdb" } resolution = 2.16 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= 0.047 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 147 5.16 5 C 19254 2.51 5 N 4947 2.21 5 O 5919 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1089": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 30267 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 7978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1029, 7978 Classifications: {'peptide': 1029} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 56, 'TRANS': 972} Chain breaks: 7 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 5, 'ASN:plan1': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 39 Chain: "B" Number of atoms: 7978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1029, 7978 Classifications: {'peptide': 1029} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 56, 'TRANS': 972} Chain breaks: 7 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 5, 'ASN:plan1': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 39 Chain: "C" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 962 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 4, 'TRANS': 117} Chain: "D" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 792 Classifications: {'peptide': 105} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 98} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 7978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1029, 7978 Classifications: {'peptide': 1029} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 56, 'TRANS': 972} Chain breaks: 7 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 5, 'ASN:plan1': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 39 Chain: "F" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 962 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 4, 'TRANS': 117} Chain: "G" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 792 Classifications: {'peptide': 105} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 98} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 962 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 4, 'TRANS': 117} Chain: "L" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 792 Classifications: {'peptide': 105} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 98} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" 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: "J" 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: "K" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 49 Unusual residues: {'BMA': 1, 'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "M" 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: "N" 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: "O" 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: "P" 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: "Q" 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: "R" 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: "S" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 49 Unusual residues: {'BMA': 1, 'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "T" 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: "U" 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: "V" 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: "W" 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: "X" 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: "Y" 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: "Z" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 49 Unusual residues: {'BMA': 1, 'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "a" 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: "b" 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: "c" 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: "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: "A" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "E" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Time building chain proxies: 16.43, per 1000 atoms: 0.54 Number of scatterers: 30267 At special positions: 0 Unit cell: (136, 141, 187, 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 147 16.00 O 5919 8.00 N 4947 7.00 C 19254 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.02 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.02 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.02 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.02 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.02 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.02 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.02 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.02 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.04 Simple disulfide: pdb=" SG CYS D 23 " - pdb=" SG CYS D 89 " distance=2.04 Simple disulfide: pdb=" SG CYS E 15 " - pdb=" SG CYS E 136 " distance=2.03 Simple disulfide: pdb=" SG CYS E 131 " - pdb=" SG CYS E 166 " distance=2.03 Simple disulfide: pdb=" SG CYS E 291 " - pdb=" SG CYS E 301 " distance=2.02 Simple disulfide: pdb=" SG CYS E 336 " - pdb=" SG CYS E 361 " distance=2.03 Simple disulfide: pdb=" SG CYS E 379 " - pdb=" SG CYS E 432 " distance=2.04 Simple disulfide: pdb=" SG CYS E 391 " - pdb=" SG CYS E 525 " distance=2.03 Simple disulfide: pdb=" SG CYS E 480 " - pdb=" SG CYS E 488 " distance=2.02 Simple disulfide: pdb=" SG CYS E 538 " - pdb=" SG CYS E 590 " distance=2.02 Simple disulfide: pdb=" SG CYS E 617 " - pdb=" SG CYS E 649 " distance=2.03 Simple disulfide: pdb=" SG CYS E 662 " - pdb=" SG CYS E 671 " distance=2.03 Simple disulfide: pdb=" SG CYS E 738 " - pdb=" SG CYS E 760 " distance=2.03 Simple disulfide: pdb=" SG CYS E 743 " - pdb=" SG CYS E 749 " distance=2.03 Simple disulfide: pdb=" SG CYS E1032 " - pdb=" SG CYS E1043 " distance=2.02 Simple disulfide: pdb=" SG CYS E1082 " - pdb=" SG CYS E1126 " distance=2.02 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.04 Simple disulfide: pdb=" SG CYS G 23 " - pdb=" SG CYS G 89 " distance=2.04 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.04 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 89 " distance=2.04 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 I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG K 2 " - " BMA K 3 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG Z 2 " - " BMA Z 3 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " BETA1-6 " NAG K 1 " - " FUC K 4 " ~> Even though FUC is an alpha isomer, a beta linkage is required... " NAG S 1 " - " FUC S 4 " " NAG Z 1 " - " FUC Z 4 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 234 " " NAG A1303 " - " ASN A 165 " " NAG A1304 " - " ASN A 282 " " NAG A1305 " - " ASN A 331 " " NAG A1306 " - " ASN A 603 " " NAG A1307 " - " ASN A 616 " " NAG A1308 " - " ASN A 657 " " NAG A1309 " - " ASN A 709 " " NAG A1310 " - " ASN A1074 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 234 " " NAG B1303 " - " ASN B 165 " " NAG B1304 " - " ASN B 282 " " NAG B1305 " - " ASN B 331 " " NAG B1306 " - " ASN B 603 " " NAG B1307 " - " ASN B 616 " " NAG B1308 " - " ASN B 657 " " NAG B1309 " - " ASN B 709 " " NAG B1310 " - " ASN B1074 " " NAG E1301 " - " ASN E 61 " " NAG E1302 " - " ASN E 234 " " NAG E1303 " - " ASN E 165 " " NAG E1304 " - " ASN E 282 " " NAG E1305 " - " ASN E 331 " " NAG E1306 " - " ASN E 603 " " NAG E1307 " - " ASN E 616 " " NAG E1308 " - " ASN E 657 " " NAG E1309 " - " ASN E 709 " " NAG E1310 " - " ASN E1074 " " NAG I 1 " - " ASN A 17 " " NAG J 1 " - " ASN A 122 " " NAG K 1 " - " ASN A 343 " " NAG M 1 " - " ASN A 717 " " NAG N 1 " - " ASN A 801 " " NAG O 1 " - " ASN A1098 " " NAG P 1 " - " ASN A1134 " " NAG Q 1 " - " ASN B 17 " " NAG R 1 " - " ASN B 122 " " NAG S 1 " - " ASN B 343 " " NAG T 1 " - " ASN B 717 " " NAG U 1 " - " ASN B 801 " " NAG V 1 " - " ASN B1098 " " NAG W 1 " - " ASN B1134 " " NAG X 1 " - " ASN E 17 " " NAG Y 1 " - " ASN E 122 " " NAG Z 1 " - " ASN E 343 " " NAG a 1 " - " ASN E 717 " " NAG b 1 " - " ASN E 801 " " NAG c 1 " - " ASN E1098 " " NAG d 1 " - " ASN E1134 " Time building additional restraints: 12.31 Conformation dependent library (CDL) restraints added in 5.8 seconds 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7008 Finding SS restraints... Secondary structure from input PDB file: 89 helices and 66 sheets defined 23.4% alpha, 31.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.93 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.647A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 386 through 389 Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.238A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 422 Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 502 through 505 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 850 through 855 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.010A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.699A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.696A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.644A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 386 through 389 Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.227A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 502 through 505 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 850 through 855 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.020A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.706A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.697A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 32 removed outlier: 3.686A pdb=" N TYR C 32 " --> pdb=" O PHE C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 62 through 65 Processing helix chain 'C' and resid 87 through 91 removed outlier: 3.612A pdb=" N THR C 91 " --> pdb=" O SER C 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 111 removed outlier: 3.925A pdb=" N TYR C 111 " --> pdb=" O GLY C 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 32 No H-bonds generated for 'chain 'D' and resid 30 through 32' Processing helix chain 'D' and resid 80 through 84 removed outlier: 3.526A pdb=" N PHE D 84 " --> pdb=" O PRO D 81 " (cutoff:3.500A) Processing helix chain 'E' and resid 294 through 304 Processing helix chain 'E' and resid 338 through 343 Processing helix chain 'E' and resid 349 through 353 removed outlier: 3.662A pdb=" N TRP E 353 " --> pdb=" O VAL E 350 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 370 Processing helix chain 'E' and resid 386 through 389 Processing helix chain 'E' and resid 405 through 410 removed outlier: 4.230A pdb=" N ARG E 408 " --> pdb=" O ASP E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 417 through 422 Processing helix chain 'E' and resid 438 through 443 Processing helix chain 'E' and resid 502 through 505 Processing helix chain 'E' and resid 737 through 744 Processing helix chain 'E' and resid 746 through 754 Processing helix chain 'E' and resid 755 through 757 No H-bonds generated for 'chain 'E' and resid 755 through 757' Processing helix chain 'E' and resid 758 through 783 Processing helix chain 'E' and resid 816 through 826 Processing helix chain 'E' and resid 850 through 855 Processing helix chain 'E' and resid 866 through 885 Processing helix chain 'E' and resid 886 through 890 Processing helix chain 'E' and resid 897 through 909 Processing helix chain 'E' and resid 912 through 919 removed outlier: 4.015A pdb=" N LEU E 916 " --> pdb=" O THR E 912 " (cutoff:3.500A) Processing helix chain 'E' and resid 919 through 941 Processing helix chain 'E' and resid 945 through 965 removed outlier: 3.690A pdb=" N VAL E 951 " --> pdb=" O LYS E 947 " (cutoff:3.500A) Processing helix chain 'E' and resid 966 through 968 No H-bonds generated for 'chain 'E' and resid 966 through 968' Processing helix chain 'E' and resid 976 through 984 Processing helix chain 'E' and resid 985 through 1033 removed outlier: 4.697A pdb=" N VAL E 991 " --> pdb=" O PRO E 987 " (cutoff:3.500A) Processing helix chain 'F' and resid 28 through 32 removed outlier: 3.677A pdb=" N TYR F 32 " --> pdb=" O PHE F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 65 Processing helix chain 'F' and resid 87 through 91 removed outlier: 3.608A pdb=" N THR F 91 " --> pdb=" O SER F 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 30 through 32 No H-bonds generated for 'chain 'G' and resid 30 through 32' Processing helix chain 'G' and resid 80 through 84 removed outlier: 3.545A pdb=" N PHE G 84 " --> pdb=" O PRO G 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 32 removed outlier: 3.636A pdb=" N TYR H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 65 Processing helix chain 'H' and resid 87 through 91 removed outlier: 3.608A pdb=" N THR H 91 " --> pdb=" O SER H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 111 removed outlier: 3.928A pdb=" N TYR H 111 " --> pdb=" O GLY H 108 " (cutoff:3.500A) Processing helix chain 'L' and resid 30 through 32 No H-bonds generated for 'chain 'L' and resid 30 through 32' Processing helix chain 'L' and resid 80 through 84 removed outlier: 3.538A pdb=" N PHE L 84 " --> pdb=" O PRO L 81 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 7.886A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N HIS A 207 " --> pdb=" O ALA A 222 " (cutoff:3.500A) removed outlier: 9.084A pdb=" N ALA A 222 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.214A pdb=" N PHE A 43 " --> pdb=" O ARG E 567 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N ASP E 574 " --> pdb=" O ILE E 587 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N GLU E 324 " --> pdb=" O CYS E 538 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.925A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 5.542A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 132 through 141 removed outlier: 4.288A pdb=" N SER A 162 " --> pdb=" O GLN A 134 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N CYS A 136 " --> pdb=" O TYR A 160 " (cutoff:3.500A) removed outlier: 7.027A pdb=" N TYR A 160 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N ASP A 138 " --> pdb=" O ARG A 158 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARG A 158 " --> pdb=" O ASP A 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.719A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 328 removed outlier: 4.325A pdb=" N GLU A 324 " --> pdb=" O CYS A 538 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.161A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.671A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.511A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 704 removed outlier: 6.609A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N LYS B 790 " --> pdb=" O ALA A 701 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N ASN A 703 " --> pdb=" O LYS B 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 713 removed outlier: 3.939A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 718 through 728 removed outlier: 5.940A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.554A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 removed outlier: 3.790A pdb=" N LYS A 790 " --> pdb=" O ASN E 703 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.678A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 27 through 30 removed outlier: 7.870A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N HIS B 207 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 9.105A pdb=" N ALA B 222 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.925A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 5.537A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 132 through 141 removed outlier: 4.289A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N CYS B 136 " --> pdb=" O TYR B 160 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N TYR B 160 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ASP B 138 " --> pdb=" O ARG B 158 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N ARG B 158 " --> pdb=" O ASP B 138 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 319 removed outlier: 6.710A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 324 through 328 removed outlier: 4.348A pdb=" N GLU B 324 " --> pdb=" O CYS B 538 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.157A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.673A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD1, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD2, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.505A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 702 through 704 removed outlier: 3.760A pdb=" N LYS E 790 " --> pdb=" O ASN B 703 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 711 through 713 removed outlier: 3.949A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 718 through 728 removed outlier: 5.947A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.552A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.655A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 3 through 6 Processing sheet with id=AD9, first strand: chain 'C' and resid 10 through 11 removed outlier: 6.667A pdb=" N MET C 34 " --> pdb=" O TRP C 50 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N TRP C 50 " --> pdb=" O MET C 34 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N TRP C 36 " --> pdb=" O MET C 48 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 10 through 11 removed outlier: 3.916A pdb=" N TYR C 114 " --> pdb=" O ARG C 98 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 4 through 7 Processing sheet with id=AE3, first strand: chain 'D' and resid 54 through 55 removed outlier: 6.498A pdb=" N TRP D 36 " --> pdb=" O LEU D 48 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N TYR D 50 " --> pdb=" O LEU D 34 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N LEU D 34 " --> pdb=" O TYR D 50 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 54 through 55 removed outlier: 6.498A pdb=" N TRP D 36 " --> pdb=" O LEU D 48 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N TYR D 50 " --> pdb=" O LEU D 34 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N LEU D 34 " --> pdb=" O TYR D 50 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 27 through 30 removed outlier: 7.890A pdb=" N ASN E 61 " --> pdb=" O TYR E 269 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N TYR E 269 " --> pdb=" O ASN E 61 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N PHE E 201 " --> pdb=" O ASP E 228 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ASP E 228 " --> pdb=" O PHE E 201 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE E 203 " --> pdb=" O LEU E 226 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N HIS E 207 " --> pdb=" O ALA E 222 " (cutoff:3.500A) removed outlier: 9.167A pdb=" N ALA E 222 " --> pdb=" O HIS E 207 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N VAL E 36 " --> pdb=" O LEU E 223 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 47 through 55 removed outlier: 3.922A pdb=" N ASP E 287 " --> pdb=" O LYS E 278 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 84 through 85 removed outlier: 5.473A pdb=" N ARG E 102 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 132 through 141 removed outlier: 4.271A pdb=" N SER E 162 " --> pdb=" O GLN E 134 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N CYS E 136 " --> pdb=" O TYR E 160 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N TYR E 160 " --> pdb=" O CYS E 136 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ASP E 138 " --> pdb=" O ARG E 158 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N ARG E 158 " --> pdb=" O ASP E 138 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 311 through 319 removed outlier: 6.717A pdb=" N VAL E 595 " --> pdb=" O THR E 315 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASN E 317 " --> pdb=" O GLY E 593 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N GLY E 593 " --> pdb=" O ASN E 317 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLY E 594 " --> pdb=" O GLN E 613 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 354 through 358 removed outlier: 4.167A pdb=" N ASN E 394 " --> pdb=" O GLU E 516 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 361 through 362 removed outlier: 6.682A pdb=" N CYS E 361 " --> pdb=" O CYS E 525 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 452 through 454 Processing sheet with id=AF4, first strand: chain 'E' and resid 473 through 474 Processing sheet with id=AF5, first strand: chain 'E' and resid 654 through 655 removed outlier: 6.509A pdb=" N ILE E 670 " --> pdb=" O ILE E 666 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 711 through 713 removed outlier: 3.931A pdb=" N ALA E1078 " --> pdb=" O PHE E1095 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N PHE E1095 " --> pdb=" O ALA E1078 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 718 through 728 removed outlier: 5.928A pdb=" N TYR E1067 " --> pdb=" O HIS E1048 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N HIS E1048 " --> pdb=" O TYR E1067 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 733 through 736 removed outlier: 4.545A pdb=" N LYS E 733 " --> pdb=" O LEU E 861 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 1120 through 1125 removed outlier: 4.661A pdb=" N ALA E1087 " --> pdb=" O SER E1123 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 3 through 6 Processing sheet with id=AG2, first strand: chain 'F' and resid 10 through 11 removed outlier: 6.657A pdb=" N MET F 34 " --> pdb=" O TRP F 50 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N TRP F 50 " --> pdb=" O MET F 34 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N TRP F 36 " --> pdb=" O MET F 48 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 10 through 11 removed outlier: 3.895A pdb=" N TYR F 114 " --> pdb=" O ARG F 98 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'G' and resid 4 through 7 Processing sheet with id=AG5, first strand: chain 'G' and resid 54 through 55 removed outlier: 6.534A pdb=" N TRP G 36 " --> pdb=" O LEU G 48 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N TYR G 50 " --> pdb=" O LEU G 34 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N LEU G 34 " --> pdb=" O TYR G 50 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 54 through 55 removed outlier: 6.534A pdb=" N TRP G 36 " --> pdb=" O LEU G 48 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N TYR G 50 " --> pdb=" O LEU G 34 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N LEU G 34 " --> pdb=" O TYR G 50 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AG8, first strand: chain 'H' and resid 10 through 11 removed outlier: 6.610A pdb=" N MET H 34 " --> pdb=" O TRP H 50 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N TRP H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N TRP H 36 " --> pdb=" O MET H 48 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'H' and resid 10 through 11 removed outlier: 4.125A pdb=" N TYR H 114 " --> pdb=" O ARG H 98 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'L' and resid 4 through 7 Processing sheet with id=AH2, first strand: chain 'L' and resid 54 through 55 removed outlier: 6.486A pdb=" N TRP L 36 " --> pdb=" O LEU L 48 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR L 50 " --> pdb=" O LEU L 34 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEU L 34 " --> pdb=" O TYR L 50 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'L' and resid 54 through 55 removed outlier: 6.486A pdb=" N TRP L 36 " --> pdb=" O LEU L 48 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR L 50 " --> pdb=" O LEU L 34 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEU L 34 " --> pdb=" O TYR L 50 " (cutoff:3.500A) 1365 hydrogen bonds defined for protein. 3603 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: 16.08 Time building geometry restraints manager: 13.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 9335 1.34 - 1.46: 8087 1.46 - 1.59: 13355 1.59 - 1.71: 0 1.71 - 1.83: 192 Bond restraints: 30969 Sorted by residual: bond pdb=" C1 NAG K 2 " pdb=" O5 NAG K 2 " ideal model delta sigma weight residual 1.406 1.466 -0.060 2.00e-02 2.50e+03 8.91e+00 bond pdb=" C1 NAG Z 2 " pdb=" O5 NAG Z 2 " ideal model delta sigma weight residual 1.406 1.465 -0.059 2.00e-02 2.50e+03 8.67e+00 bond pdb=" C1 NAG S 2 " pdb=" O5 NAG S 2 " ideal model delta sigma weight residual 1.406 1.465 -0.059 2.00e-02 2.50e+03 8.61e+00 bond pdb=" CG LEU B 916 " pdb=" CD2 LEU B 916 " ideal model delta sigma weight residual 1.521 1.428 0.093 3.30e-02 9.18e+02 7.90e+00 bond pdb=" C1 NAG a 2 " pdb=" O5 NAG a 2 " ideal model delta sigma weight residual 1.406 1.461 -0.055 2.00e-02 2.50e+03 7.54e+00 ... (remaining 30964 not shown) Histogram of bond angle deviations from ideal: 95.97 - 103.89: 509 103.89 - 111.81: 14356 111.81 - 119.73: 11928 119.73 - 127.66: 15120 127.66 - 135.58: 243 Bond angle restraints: 42156 Sorted by residual: angle pdb=" N PRO A 986 " pdb=" CA PRO A 986 " pdb=" C PRO A 986 " ideal model delta sigma weight residual 110.70 117.50 -6.80 1.22e+00 6.72e-01 3.11e+01 angle pdb=" N PRO E 986 " pdb=" CA PRO E 986 " pdb=" C PRO E 986 " ideal model delta sigma weight residual 110.70 117.47 -6.77 1.22e+00 6.72e-01 3.08e+01 angle pdb=" N PRO B 986 " pdb=" CA PRO B 986 " pdb=" C PRO B 986 " ideal model delta sigma weight residual 110.70 117.33 -6.63 1.22e+00 6.72e-01 2.96e+01 angle pdb=" CA TYR H 103 " pdb=" CB TYR H 103 " pdb=" CG TYR H 103 " ideal model delta sigma weight residual 113.90 122.95 -9.05 1.80e+00 3.09e-01 2.53e+01 angle pdb=" C GLY G 51 " pdb=" N ALA G 52 " pdb=" CA ALA G 52 " ideal model delta sigma weight residual 121.54 130.83 -9.29 1.91e+00 2.74e-01 2.37e+01 ... (remaining 42151 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.33: 18604 21.33 - 42.67: 551 42.67 - 64.00: 132 64.00 - 85.34: 54 85.34 - 106.67: 24 Dihedral angle restraints: 19365 sinusoidal: 8436 harmonic: 10929 Sorted by residual: dihedral pdb=" CD1 TYR E 449 " pdb=" CE1 TYR E 449 " pdb=" CZ TYR E 449 " pdb=" OH TYR E 449 " ideal model delta harmonic sigma weight residual -180.00 -158.03 -21.97 0 5.00e+00 4.00e-02 1.93e+01 dihedral pdb=" CD1 TYR B 449 " pdb=" CE1 TYR B 449 " pdb=" CZ TYR B 449 " pdb=" OH TYR B 449 " ideal model delta harmonic sigma weight residual 180.00 -158.09 -21.91 0 5.00e+00 4.00e-02 1.92e+01 dihedral pdb=" SG CYS A 131 " pdb=" CB CYS A 166 " pdb=" SG CYS A 166 " pdb=" CA CYS A 166 " ideal model delta sinusoidal sigma weight residual 79.00 9.23 69.77 1 2.00e+01 2.50e-03 1.57e+01 ... (remaining 19362 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 4365 0.094 - 0.189: 547 0.189 - 0.283: 36 0.283 - 0.377: 5 0.377 - 0.472: 3 Chirality restraints: 4956 Sorted by residual: chirality pdb=" CG LEU E 916 " pdb=" CB LEU E 916 " pdb=" CD1 LEU E 916 " pdb=" CD2 LEU E 916 " both_signs ideal model delta sigma weight residual False -2.59 -2.12 -0.47 2.00e-01 2.50e+01 5.56e+00 chirality pdb=" CG LEU B 916 " pdb=" CB LEU B 916 " pdb=" CD1 LEU B 916 " pdb=" CD2 LEU B 916 " both_signs ideal model delta sigma weight residual False -2.59 -2.14 -0.45 2.00e-01 2.50e+01 5.08e+00 chirality pdb=" CG LEU A 916 " pdb=" CB LEU A 916 " pdb=" CD1 LEU A 916 " pdb=" CD2 LEU A 916 " both_signs ideal model delta sigma weight residual False -2.59 -2.14 -0.45 2.00e-01 2.50e+01 5.05e+00 ... (remaining 4953 not shown) Planarity restraints: 5391 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR E 449 " 0.007 2.00e-02 2.50e+03 7.73e-02 1.20e+02 pdb=" CG TYR E 449 " -0.003 2.00e-02 2.50e+03 pdb=" CD1 TYR E 449 " 0.107 2.00e-02 2.50e+03 pdb=" CD2 TYR E 449 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 TYR E 449 " -0.108 2.00e-02 2.50e+03 pdb=" CE2 TYR E 449 " 0.001 2.00e-02 2.50e+03 pdb=" CZ TYR E 449 " -0.110 2.00e-02 2.50e+03 pdb=" OH TYR E 449 " 0.112 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 449 " -0.007 2.00e-02 2.50e+03 7.72e-02 1.19e+02 pdb=" CG TYR B 449 " 0.005 2.00e-02 2.50e+03 pdb=" CD1 TYR B 449 " -0.108 2.00e-02 2.50e+03 pdb=" CD2 TYR B 449 " 0.005 2.00e-02 2.50e+03 pdb=" CE1 TYR B 449 " 0.108 2.00e-02 2.50e+03 pdb=" CE2 TYR B 449 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 449 " 0.109 2.00e-02 2.50e+03 pdb=" OH TYR B 449 " -0.111 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS E 356 " -0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C LYS E 356 " 0.059 2.00e-02 2.50e+03 pdb=" O LYS E 356 " -0.022 2.00e-02 2.50e+03 pdb=" N ARG E 357 " -0.020 2.00e-02 2.50e+03 ... (remaining 5388 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.81: 8035 2.81 - 3.33: 25392 3.33 - 3.86: 51390 3.86 - 4.38: 59345 4.38 - 4.90: 103153 Nonbonded interactions: 247315 Sorted by model distance: nonbonded pdb=" OH TYR A 37 " pdb=" O LEU A 54 " model vdw 2.290 2.440 nonbonded pdb=" OH TYR E 37 " pdb=" O LEU E 54 " model vdw 2.292 2.440 nonbonded pdb=" OH TYR B 37 " pdb=" O LEU B 54 " model vdw 2.294 2.440 nonbonded pdb=" OH TYR A 369 " pdb=" OD2 ASP E 420 " model vdw 2.342 2.440 nonbonded pdb=" NE2 GLN B 493 " pdb=" OH TYR C 103 " model vdw 2.349 2.520 ... (remaining 247310 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'E' } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'H' } ncs_group { reference = chain 'D' selection = chain 'G' selection = chain 'L' } ncs_group { reference = chain 'I' selection = chain 'J' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } ncs_group { reference = chain 'K' selection = chain 'S' 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: 4.720 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: 0.030 Extract box with map and model: 14.840 Check model and map are aligned: 0.470 Set scattering table: 0.270 Process input model: 85.030 Find NCS groups from input model: 2.050 Set up NCS constraints: 0.500 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 120.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8443 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.093 30969 Z= 0.438 Angle : 1.053 12.789 42156 Z= 0.598 Chirality : 0.063 0.472 4956 Planarity : 0.008 0.077 5340 Dihedral : 11.949 106.672 12213 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 1.95 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.29 % Favored : 97.65 % Rotamer: Outliers : 0.19 % Allowed : 2.10 % Favored : 97.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.82 (0.13), residues: 3708 helix: 1.46 (0.18), residues: 669 sheet: 0.94 (0.15), residues: 1020 loop : 0.10 (0.13), residues: 2019 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP F 106 HIS 0.014 0.002 HIS B1048 PHE 0.039 0.003 PHE A 329 TYR 0.112 0.004 TYR E 449 ARG 0.013 0.001 ARG H 98 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 425 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 419 time to evaluate : 3.349 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: C 11 VAL cc_start: 0.8725 (t) cc_final: 0.8137 (m) REVERT: C 12 LYS cc_start: 0.8947 (mmtt) cc_final: 0.8572 (ttmm) REVERT: E 869 MET cc_start: 0.9311 (mtt) cc_final: 0.9083 (mtm) REVERT: F 46 GLU cc_start: 0.7868 (tt0) cc_final: 0.7537 (tt0) REVERT: F 67 ARG cc_start: 0.6421 (mtp180) cc_final: 0.6103 (ttp80) REVERT: G 38 GLN cc_start: 0.7495 (tt0) cc_final: 0.7126 (tm130) REVERT: L 83 ASP cc_start: 0.7673 (m-30) cc_final: 0.7054 (m-30) outliers start: 6 outliers final: 0 residues processed: 425 average time/residue: 1.5536 time to fit residues: 765.8771 Evaluate side-chains 229 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 229 time to evaluate : 3.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 314 optimal weight: 2.9990 chunk 281 optimal weight: 0.6980 chunk 156 optimal weight: 0.8980 chunk 96 optimal weight: 3.9990 chunk 190 optimal weight: 2.9990 chunk 150 optimal weight: 0.9990 chunk 291 optimal weight: 1.9990 chunk 112 optimal weight: 6.9990 chunk 177 optimal weight: 0.0270 chunk 217 optimal weight: 10.0000 chunk 337 optimal weight: 20.0000 overall best weight: 0.9242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 ASN A 185 ASN A 207 HIS A 762 GLN A 901 GLN A 907 ASN A1010 GLN ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN B 185 ASN B 762 GLN B 901 GLN B1010 GLN ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 ASN E 762 GLN E 901 GLN E1010 GLN H 43 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8491 moved from start: 0.1749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 30969 Z= 0.208 Angle : 0.606 9.744 42156 Z= 0.313 Chirality : 0.044 0.244 4956 Planarity : 0.005 0.076 5340 Dihedral : 7.173 67.849 5682 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 2.25 % Allowed : 6.57 % Favored : 91.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 1.10 (0.13), residues: 3708 helix: 2.30 (0.19), residues: 684 sheet: 0.99 (0.15), residues: 1017 loop : 0.10 (0.13), residues: 2007 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP F 106 HIS 0.003 0.001 HIS E1048 PHE 0.020 0.001 PHE B 133 TYR 0.025 0.002 TYR B1138 ARG 0.011 0.001 ARG C 85 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 258 time to evaluate : 3.412 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 227 VAL cc_start: 0.9328 (p) cc_final: 0.9119 (m) REVERT: C 10 GLU cc_start: 0.7433 (tm-30) cc_final: 0.7057 (tm-30) REVERT: C 19 LYS cc_start: 0.8968 (ttmm) cc_final: 0.8728 (ttmm) REVERT: C 41 PRO cc_start: 0.8376 (Cg_exo) cc_final: 0.8132 (Cg_endo) REVERT: C 46 GLU cc_start: 0.7883 (tt0) cc_final: 0.7527 (tt0) REVERT: E 227 VAL cc_start: 0.9267 (p) cc_final: 0.9050 (m) REVERT: F 46 GLU cc_start: 0.8170 (tt0) cc_final: 0.7673 (tt0) REVERT: G 55 ARG cc_start: 0.8121 (ttm110) cc_final: 0.7920 (ttm110) REVERT: G 88 TYR cc_start: 0.8577 (m-80) cc_final: 0.8107 (m-80) REVERT: L 38 GLN cc_start: 0.6942 (tm130) cc_final: 0.6727 (tm-30) REVERT: L 48 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8459 (mm) REVERT: L 62 ARG cc_start: 0.7535 (ttm170) cc_final: 0.7045 (mtm110) outliers start: 72 outliers final: 21 residues processed: 297 average time/residue: 1.4867 time to fit residues: 517.4434 Evaluate side-chains 240 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 218 time to evaluate : 3.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 87 ARG Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 57 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 445 VAL Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain G residue 34 LEU Chi-restraints excluded: chain G residue 57 THR Chi-restraints excluded: chain G residue 61 ASP Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain L residue 48 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 187 optimal weight: 2.9990 chunk 104 optimal weight: 0.2980 chunk 281 optimal weight: 3.9990 chunk 230 optimal weight: 0.6980 chunk 93 optimal weight: 1.9990 chunk 338 optimal weight: 1.9990 chunk 365 optimal weight: 7.9990 chunk 301 optimal weight: 2.9990 chunk 335 optimal weight: 5.9990 chunk 115 optimal weight: 9.9990 chunk 271 optimal weight: 0.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 321 GLN ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 137 ASN ** F 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8526 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 30969 Z= 0.231 Angle : 0.588 8.374 42156 Z= 0.298 Chirality : 0.044 0.242 4956 Planarity : 0.004 0.060 5340 Dihedral : 5.899 58.257 5682 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 2.13 % Allowed : 8.01 % Favored : 89.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 1.13 (0.13), residues: 3708 helix: 2.47 (0.19), residues: 684 sheet: 0.96 (0.15), residues: 1011 loop : 0.09 (0.13), residues: 2013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP F 106 HIS 0.004 0.001 HIS E1064 PHE 0.017 0.001 PHE A 133 TYR 0.022 0.001 TYR B1067 ARG 0.008 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 309 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 241 time to evaluate : 3.417 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 646 ARG cc_start: 0.7497 (OUTLIER) cc_final: 0.6963 (tpm170) REVERT: B 900 MET cc_start: 0.8863 (OUTLIER) cc_final: 0.8564 (ttm) REVERT: C 19 LYS cc_start: 0.8965 (ttmm) cc_final: 0.8716 (ttmm) REVERT: C 41 PRO cc_start: 0.8497 (Cg_exo) cc_final: 0.8270 (Cg_endo) REVERT: D 78 ARG cc_start: 0.8111 (ptm-80) cc_final: 0.7580 (ppt90) REVERT: E 242 LEU cc_start: 0.8744 (mp) cc_final: 0.8148 (tp) REVERT: F 19 LYS cc_start: 0.8935 (ttmm) cc_final: 0.8593 (tppp) REVERT: F 46 GLU cc_start: 0.8204 (tt0) cc_final: 0.7766 (tt0) REVERT: F 98 ARG cc_start: 0.8465 (OUTLIER) cc_final: 0.7475 (ttt180) REVERT: G 55 ARG cc_start: 0.8189 (ttm110) cc_final: 0.7919 (ttm110) REVERT: G 80 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7559 (mp0) REVERT: G 88 TYR cc_start: 0.8554 (m-80) cc_final: 0.8080 (m-80) REVERT: G 104 LYS cc_start: 0.8659 (tptt) cc_final: 0.7718 (tmmt) REVERT: H 23 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8610 (tptp) REVERT: L 38 GLN cc_start: 0.6805 (tm130) cc_final: 0.6369 (tm-30) REVERT: L 48 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8407 (mm) REVERT: L 84 PHE cc_start: 0.7442 (OUTLIER) cc_final: 0.6957 (m-80) outliers start: 68 outliers final: 26 residues processed: 274 average time/residue: 1.6018 time to fit residues: 510.3007 Evaluate side-chains 242 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 210 time to evaluate : 3.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 532 ASN Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 34 LEU Chi-restraints excluded: chain G residue 61 ASP Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 23 LYS Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain L residue 34 LEU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 84 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 334 optimal weight: 6.9990 chunk 254 optimal weight: 0.9980 chunk 175 optimal weight: 2.9990 chunk 37 optimal weight: 3.9990 chunk 161 optimal weight: 2.9990 chunk 227 optimal weight: 0.9980 chunk 339 optimal weight: 7.9990 chunk 359 optimal weight: 6.9990 chunk 177 optimal weight: 2.9990 chunk 321 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 overall best weight: 2.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.2783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 30969 Z= 0.369 Angle : 0.629 11.563 42156 Z= 0.321 Chirality : 0.045 0.190 4956 Planarity : 0.005 0.073 5340 Dihedral : 5.222 53.328 5682 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 2.53 % Allowed : 8.10 % Favored : 89.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.95 (0.13), residues: 3708 helix: 2.33 (0.19), residues: 678 sheet: 0.77 (0.15), residues: 1014 loop : 0.03 (0.13), residues: 2016 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP F 106 HIS 0.006 0.001 HIS E1064 PHE 0.017 0.001 PHE E 898 TYR 0.026 0.002 TYR E1067 ARG 0.015 0.001 ARG B 237 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 325 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 244 time to evaluate : 3.696 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 319 ARG cc_start: 0.7927 (ttm110) cc_final: 0.7665 (ttm-80) REVERT: A 565 PHE cc_start: 0.8897 (p90) cc_final: 0.8688 (p90) REVERT: C 10 GLU cc_start: 0.7303 (tm-30) cc_final: 0.6878 (tm-30) REVERT: C 41 PRO cc_start: 0.8643 (Cg_exo) cc_final: 0.8426 (Cg_endo) REVERT: C 48 MET cc_start: 0.8086 (OUTLIER) cc_final: 0.7851 (mtp) REVERT: D 2 ILE cc_start: 0.7537 (OUTLIER) cc_final: 0.7220 (mp) REVERT: D 27 GLN cc_start: 0.8919 (mp10) cc_final: 0.8711 (pm20) REVERT: D 62 ARG cc_start: 0.8283 (ttp-110) cc_final: 0.7492 (ttp-110) REVERT: D 78 ARG cc_start: 0.8220 (OUTLIER) cc_final: 0.7494 (pmt-80) REVERT: E 242 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8137 (tp) REVERT: F 46 GLU cc_start: 0.8208 (tt0) cc_final: 0.7798 (tt0) REVERT: F 98 ARG cc_start: 0.8535 (OUTLIER) cc_final: 0.7442 (ttt180) REVERT: G 88 TYR cc_start: 0.8496 (m-80) cc_final: 0.8128 (m-80) REVERT: H 12 LYS cc_start: 0.8403 (mmmm) cc_final: 0.8190 (mtmm) REVERT: H 23 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8621 (tptp) REVERT: H 81 MET cc_start: 0.7845 (tpp) cc_final: 0.6489 (tpp) REVERT: H 82 GLU cc_start: 0.8273 (tp30) cc_final: 0.8069 (tp30) REVERT: L 38 GLN cc_start: 0.6900 (tm130) cc_final: 0.6389 (tm-30) REVERT: L 48 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8465 (mm) REVERT: L 84 PHE cc_start: 0.7248 (OUTLIER) cc_final: 0.6666 (m-80) outliers start: 81 outliers final: 33 residues processed: 285 average time/residue: 1.5562 time to fit residues: 519.3537 Evaluate side-chains 259 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 218 time to evaluate : 3.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 57 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 78 ARG Chi-restraints excluded: chain D residue 83 ASP Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 242 LEU Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 445 VAL Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 34 LEU Chi-restraints excluded: chain G residue 61 ASP Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 23 LYS Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 83 ASP Chi-restraints excluded: chain L residue 84 PHE Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 299 optimal weight: 6.9990 chunk 204 optimal weight: 7.9990 chunk 5 optimal weight: 9.9990 chunk 267 optimal weight: 3.9990 chunk 148 optimal weight: 0.5980 chunk 306 optimal weight: 0.7980 chunk 248 optimal weight: 4.9990 chunk 0 optimal weight: 40.0000 chunk 183 optimal weight: 3.9990 chunk 322 optimal weight: 6.9990 chunk 90 optimal weight: 3.9990 overall best weight: 2.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 321 GLN D 27 GLN ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN E 955 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8602 moved from start: 0.3164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 30969 Z= 0.419 Angle : 0.632 7.966 42156 Z= 0.324 Chirality : 0.045 0.196 4956 Planarity : 0.005 0.073 5340 Dihedral : 5.074 46.924 5682 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 2.35 % Allowed : 8.85 % Favored : 88.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.80 (0.13), residues: 3708 helix: 2.22 (0.19), residues: 684 sheet: 0.63 (0.16), residues: 993 loop : -0.05 (0.13), residues: 2031 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP F 106 HIS 0.005 0.001 HIS E1064 PHE 0.026 0.002 PHE B 133 TYR 0.025 0.002 TYR E1067 ARG 0.007 0.001 ARG G 78 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 303 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 228 time to evaluate : 3.759 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 10 GLU cc_start: 0.7431 (tm-30) cc_final: 0.7067 (tm-30) REVERT: C 12 LYS cc_start: 0.8277 (OUTLIER) cc_final: 0.7952 (mtpp) REVERT: C 48 MET cc_start: 0.8184 (OUTLIER) cc_final: 0.7966 (mtp) REVERT: E 242 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8064 (tp) REVERT: F 98 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.7341 (ttt180) REVERT: G 46 ARG cc_start: 0.8675 (ptt90) cc_final: 0.8466 (ptt90) REVERT: G 88 TYR cc_start: 0.8415 (m-80) cc_final: 0.8044 (m-80) REVERT: G 104 LYS cc_start: 0.8692 (tptt) cc_final: 0.7645 (tmmt) REVERT: H 12 LYS cc_start: 0.8572 (mmmm) cc_final: 0.8172 (mtmm) REVERT: L 48 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8539 (mm) REVERT: L 78 ARG cc_start: 0.8347 (pmm-80) cc_final: 0.7998 (pmm150) REVERT: L 84 PHE cc_start: 0.7372 (OUTLIER) cc_final: 0.6742 (m-80) outliers start: 75 outliers final: 31 residues processed: 268 average time/residue: 1.4379 time to fit residues: 449.1519 Evaluate side-chains 249 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 212 time to evaluate : 4.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 12 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain D residue 4 MET Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 83 ASP Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 242 LEU Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 916 LEU Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 105 VAL Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 89 ASP Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 83 ASP Chi-restraints excluded: chain L residue 84 PHE Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 120 optimal weight: 2.9990 chunk 323 optimal weight: 0.5980 chunk 71 optimal weight: 0.9990 chunk 211 optimal weight: 0.3980 chunk 88 optimal weight: 0.9980 chunk 359 optimal weight: 5.9990 chunk 298 optimal weight: 0.8980 chunk 166 optimal weight: 3.9990 chunk 29 optimal weight: 0.3980 chunk 119 optimal weight: 0.9990 chunk 188 optimal weight: 0.6980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN F 65 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 moved from start: 0.3180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 30969 Z= 0.165 Angle : 0.558 8.704 42156 Z= 0.283 Chirality : 0.043 0.168 4956 Planarity : 0.004 0.052 5340 Dihedral : 4.649 39.965 5682 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 1.81 % Allowed : 9.85 % Favored : 88.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.89 (0.13), residues: 3708 helix: 2.58 (0.19), residues: 666 sheet: 0.57 (0.15), residues: 1014 loop : -0.01 (0.13), residues: 2028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 106 HIS 0.002 0.000 HIS A1048 PHE 0.016 0.001 PHE B 133 TYR 0.017 0.001 TYR A1067 ARG 0.011 0.001 ARG H 87 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 230 time to evaluate : 3.750 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 242 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.7909 (tp) REVERT: B 242 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8093 (tp) REVERT: C 10 GLU cc_start: 0.7403 (tm-30) cc_final: 0.6806 (tm-30) REVERT: C 12 LYS cc_start: 0.8209 (OUTLIER) cc_final: 0.7857 (mtpp) REVERT: C 23 LYS cc_start: 0.9070 (OUTLIER) cc_final: 0.8682 (tptm) REVERT: E 242 LEU cc_start: 0.8585 (mp) cc_final: 0.8159 (tp) REVERT: F 46 GLU cc_start: 0.8320 (tt0) cc_final: 0.7954 (tt0) REVERT: F 98 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.7572 (ttt180) REVERT: G 46 ARG cc_start: 0.8669 (ptt90) cc_final: 0.8467 (ptt90) REVERT: G 55 ARG cc_start: 0.8148 (ttm110) cc_final: 0.7899 (ttm110) REVERT: G 88 TYR cc_start: 0.8359 (m-80) cc_final: 0.7990 (m-80) REVERT: G 104 LYS cc_start: 0.8646 (tptt) cc_final: 0.7612 (tmmt) REVERT: H 23 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8650 (tptp) REVERT: H 70 MET cc_start: 0.8362 (mtt) cc_final: 0.7715 (mtt) REVERT: L 48 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8394 (mm) REVERT: L 78 ARG cc_start: 0.8463 (pmm-80) cc_final: 0.8177 (pmm150) REVERT: L 84 PHE cc_start: 0.7209 (OUTLIER) cc_final: 0.6592 (m-80) outliers start: 58 outliers final: 25 residues processed: 264 average time/residue: 1.5982 time to fit residues: 492.0511 Evaluate side-chains 240 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 207 time to evaluate : 3.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 12 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain D residue 4 MET Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 900 MET Chi-restraints excluded: chain E residue 916 LEU Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 34 LEU Chi-restraints excluded: chain G residue 61 ASP Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 23 LYS Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 84 PHE Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 347 optimal weight: 10.0000 chunk 40 optimal weight: 0.2980 chunk 205 optimal weight: 30.0000 chunk 262 optimal weight: 3.9990 chunk 203 optimal weight: 4.9990 chunk 302 optimal weight: 3.9990 chunk 200 optimal weight: 2.9990 chunk 358 optimal weight: 2.9990 chunk 224 optimal weight: 9.9990 chunk 218 optimal weight: 7.9990 chunk 165 optimal weight: 0.9990 overall best weight: 2.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN L 38 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8598 moved from start: 0.3357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 30969 Z= 0.373 Angle : 0.616 9.437 42156 Z= 0.314 Chirality : 0.045 0.187 4956 Planarity : 0.004 0.067 5340 Dihedral : 4.668 36.038 5682 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 2.00 % Allowed : 9.88 % Favored : 88.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.86 (0.13), residues: 3708 helix: 2.51 (0.19), residues: 663 sheet: 0.54 (0.15), residues: 1023 loop : 0.00 (0.13), residues: 2022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP F 106 HIS 0.005 0.001 HIS E1064 PHE 0.018 0.001 PHE E 898 TYR 0.025 0.002 TYR E1067 ARG 0.011 0.001 ARG H 85 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 208 time to evaluate : 3.264 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 242 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.7854 (tp) REVERT: B 242 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8043 (tp) REVERT: C 10 GLU cc_start: 0.7463 (tm-30) cc_final: 0.6896 (tm-30) REVERT: C 12 LYS cc_start: 0.8284 (OUTLIER) cc_final: 0.7909 (mtpp) REVERT: C 23 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8716 (tptm) REVERT: E 242 LEU cc_start: 0.8568 (mp) cc_final: 0.8090 (tp) REVERT: F 98 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.7342 (ttt180) REVERT: G 4 MET cc_start: 0.8533 (mmm) cc_final: 0.7629 (mmm) REVERT: G 46 ARG cc_start: 0.8650 (ptt90) cc_final: 0.8442 (ptt90) REVERT: G 55 ARG cc_start: 0.8111 (ttm110) cc_final: 0.7862 (ttm110) REVERT: G 88 TYR cc_start: 0.8411 (m-80) cc_final: 0.8079 (m-80) REVERT: G 104 LYS cc_start: 0.8717 (tptt) cc_final: 0.7687 (tmmt) REVERT: H 19 LYS cc_start: 0.8890 (ttmm) cc_final: 0.8387 (ttmm) REVERT: H 23 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8537 (tptp) REVERT: H 70 MET cc_start: 0.8465 (mtt) cc_final: 0.7849 (mtt) REVERT: L 48 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8618 (mm) REVERT: L 78 ARG cc_start: 0.8578 (pmm-80) cc_final: 0.8370 (pmm150) outliers start: 64 outliers final: 31 residues processed: 243 average time/residue: 1.5523 time to fit residues: 438.0856 Evaluate side-chains 242 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 204 time to evaluate : 3.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 12 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain D residue 4 MET Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 916 LEU Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 89 ASP Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 23 LYS Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 221 optimal weight: 5.9990 chunk 143 optimal weight: 0.0060 chunk 214 optimal weight: 1.9990 chunk 108 optimal weight: 3.9990 chunk 70 optimal weight: 2.9990 chunk 69 optimal weight: 0.0970 chunk 227 optimal weight: 3.9990 chunk 244 optimal weight: 10.0000 chunk 177 optimal weight: 0.6980 chunk 33 optimal weight: 2.9990 chunk 281 optimal weight: 0.9990 overall best weight: 0.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 804 GLN ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 804 GLN ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN F 65 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8557 moved from start: 0.3381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 30969 Z= 0.178 Angle : 0.555 9.035 42156 Z= 0.282 Chirality : 0.043 0.163 4956 Planarity : 0.004 0.054 5340 Dihedral : 4.355 36.961 5682 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.29 % Favored : 97.71 % Rotamer: Outliers : 1.66 % Allowed : 10.32 % Favored : 88.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.94 (0.13), residues: 3708 helix: 2.63 (0.19), residues: 666 sheet: 0.59 (0.15), residues: 1017 loop : 0.03 (0.14), residues: 2025 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 106 HIS 0.002 0.001 HIS A1048 PHE 0.015 0.001 PHE B 133 TYR 0.018 0.001 TYR A1067 ARG 0.012 0.001 ARG F 87 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 265 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 212 time to evaluate : 3.414 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 242 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.7855 (tp) REVERT: B 242 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.8046 (tp) REVERT: C 10 GLU cc_start: 0.7512 (tm-30) cc_final: 0.7000 (tm-30) REVERT: C 12 LYS cc_start: 0.8146 (OUTLIER) cc_final: 0.7782 (mtpp) REVERT: C 23 LYS cc_start: 0.9086 (OUTLIER) cc_final: 0.8710 (tptm) REVERT: E 242 LEU cc_start: 0.8512 (mp) cc_final: 0.8172 (tp) REVERT: F 46 GLU cc_start: 0.8350 (tt0) cc_final: 0.7839 (tt0) REVERT: F 87 ARG cc_start: 0.8717 (mtm110) cc_final: 0.8423 (mtm-85) REVERT: F 98 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7653 (ttt180) REVERT: G 4 MET cc_start: 0.8525 (mmm) cc_final: 0.7664 (mmm) REVERT: G 88 TYR cc_start: 0.8379 (m-80) cc_final: 0.8037 (m-80) REVERT: G 104 LYS cc_start: 0.8690 (tptt) cc_final: 0.7653 (tmmt) REVERT: H 13 LYS cc_start: 0.7506 (mmtt) cc_final: 0.7180 (mmtt) REVERT: H 23 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8627 (tptp) REVERT: H 70 MET cc_start: 0.8364 (mtt) cc_final: 0.7763 (mtt) REVERT: L 18 ARG cc_start: 0.8135 (ttp80) cc_final: 0.7892 (ttp80) REVERT: L 48 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8587 (mm) REVERT: L 55 ARG cc_start: 0.8341 (ttm110) cc_final: 0.8130 (ttm110) REVERT: L 78 ARG cc_start: 0.8550 (pmm-80) cc_final: 0.8284 (pmm150) outliers start: 53 outliers final: 24 residues processed: 243 average time/residue: 1.6492 time to fit residues: 465.1023 Evaluate side-chains 234 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 203 time to evaluate : 3.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 12 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 23 LYS Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 326 optimal weight: 2.9990 chunk 343 optimal weight: 6.9990 chunk 313 optimal weight: 0.7980 chunk 334 optimal weight: 1.9990 chunk 201 optimal weight: 3.9990 chunk 145 optimal weight: 0.8980 chunk 262 optimal weight: 2.9990 chunk 102 optimal weight: 50.0000 chunk 301 optimal weight: 0.0570 chunk 316 optimal weight: 3.9990 chunk 332 optimal weight: 7.9990 overall best weight: 1.3502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8574 moved from start: 0.3452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 30969 Z= 0.247 Angle : 0.568 8.552 42156 Z= 0.289 Chirality : 0.043 0.176 4956 Planarity : 0.004 0.053 5340 Dihedral : 4.304 36.121 5682 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 1.41 % Allowed : 10.57 % Favored : 88.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.95 (0.14), residues: 3708 helix: 2.63 (0.19), residues: 666 sheet: 0.62 (0.16), residues: 1011 loop : 0.02 (0.14), residues: 2031 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP F 106 HIS 0.003 0.001 HIS E1064 PHE 0.015 0.001 PHE E 898 TYR 0.021 0.001 TYR E1067 ARG 0.017 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 204 time to evaluate : 3.434 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 242 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.7883 (tp) REVERT: B 242 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8129 (tp) REVERT: C 10 GLU cc_start: 0.7552 (tm-30) cc_final: 0.7076 (tm-30) REVERT: C 12 LYS cc_start: 0.8233 (OUTLIER) cc_final: 0.7885 (mtpp) REVERT: C 23 LYS cc_start: 0.9091 (OUTLIER) cc_final: 0.8694 (tptm) REVERT: D 70 THR cc_start: 0.9168 (t) cc_final: 0.8857 (m) REVERT: E 242 LEU cc_start: 0.8538 (mp) cc_final: 0.8174 (tp) REVERT: F 46 GLU cc_start: 0.8342 (tt0) cc_final: 0.7985 (tt0) REVERT: F 98 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7465 (ttt180) REVERT: G 4 MET cc_start: 0.8505 (mmm) cc_final: 0.7806 (mmm) REVERT: G 88 TYR cc_start: 0.8394 (m-80) cc_final: 0.8054 (m-80) REVERT: G 104 LYS cc_start: 0.8703 (tptt) cc_final: 0.7688 (tmmt) REVERT: H 13 LYS cc_start: 0.7365 (mmtt) cc_final: 0.7040 (mmtt) REVERT: H 70 MET cc_start: 0.8371 (mtt) cc_final: 0.7779 (mtt) REVERT: H 85 ARG cc_start: 0.8064 (ttp80) cc_final: 0.7777 (ptp90) REVERT: L 48 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8673 (mm) outliers start: 45 outliers final: 25 residues processed: 230 average time/residue: 1.6069 time to fit residues: 429.9214 Evaluate side-chains 231 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 200 time to evaluate : 3.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 12 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 34 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 916 LEU Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 219 optimal weight: 5.9990 chunk 353 optimal weight: 7.9990 chunk 215 optimal weight: 2.9990 chunk 167 optimal weight: 0.9990 chunk 245 optimal weight: 5.9990 chunk 370 optimal weight: 9.9990 chunk 341 optimal weight: 10.0000 chunk 295 optimal weight: 4.9990 chunk 30 optimal weight: 4.9990 chunk 227 optimal weight: 0.7980 chunk 180 optimal weight: 0.2980 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN F 65 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.3572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 30969 Z= 0.332 Angle : 0.605 8.722 42156 Z= 0.307 Chirality : 0.044 0.209 4956 Planarity : 0.004 0.064 5340 Dihedral : 4.431 35.191 5682 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 1.16 % Allowed : 10.94 % Favored : 87.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.88 (0.13), residues: 3708 helix: 2.53 (0.20), residues: 666 sheet: 0.56 (0.16), residues: 999 loop : 0.00 (0.14), residues: 2043 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP F 106 HIS 0.004 0.001 HIS E1064 PHE 0.018 0.001 PHE E 898 TYR 0.023 0.001 TYR E1067 ARG 0.018 0.001 ARG L 18 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7416 Ramachandran restraints generated. 3708 Oldfield, 0 Emsley, 3708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 200 time to evaluate : 3.503 Fit side-chains revert: symmetry clash REVERT: A 242 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.7844 (tp) REVERT: B 242 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8131 (tp) REVERT: C 10 GLU cc_start: 0.7487 (tm-30) cc_final: 0.7032 (tm-30) REVERT: C 23 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8727 (tptm) REVERT: D 70 THR cc_start: 0.9166 (t) cc_final: 0.8846 (m) REVERT: E 242 LEU cc_start: 0.8441 (mp) cc_final: 0.8052 (tp) REVERT: F 46 GLU cc_start: 0.8348 (tt0) cc_final: 0.7849 (tt0) REVERT: F 89 ASP cc_start: 0.8637 (p0) cc_final: 0.8365 (p0) REVERT: F 98 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7497 (ttt180) REVERT: G 4 MET cc_start: 0.8508 (mmm) cc_final: 0.7736 (mmm) REVERT: G 88 TYR cc_start: 0.8417 (m-80) cc_final: 0.8058 (m-80) REVERT: G 104 LYS cc_start: 0.8746 (tptt) cc_final: 0.7814 (tmmt) REVERT: H 46 GLU cc_start: 0.8088 (tt0) cc_final: 0.7474 (pt0) REVERT: H 70 MET cc_start: 0.8417 (mtt) cc_final: 0.7834 (mtt) REVERT: H 85 ARG cc_start: 0.8164 (ttp80) cc_final: 0.7895 (ptp90) REVERT: L 5 MET cc_start: 0.7828 (pmm) cc_final: 0.7617 (pmm) REVERT: L 48 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8712 (mm) outliers start: 37 outliers final: 25 residues processed: 222 average time/residue: 1.6525 time to fit residues: 424.5113 Evaluate side-chains 224 residues out of total 3261 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 194 time to evaluate : 3.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 940 SER Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 242 LEU Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 940 SER Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 23 LYS Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain D residue 21 LEU Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 105 VAL Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 427 ASP Chi-restraints excluded: chain E residue 786 LYS Chi-restraints excluded: chain E residue 916 LEU Chi-restraints excluded: chain F residue 20 VAL Chi-restraints excluded: chain F residue 98 ARG Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 105 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 372 random chunks: chunk 234 optimal weight: 10.0000 chunk 314 optimal weight: 0.6980 chunk 90 optimal weight: 2.9990 chunk 272 optimal weight: 0.0670 chunk 43 optimal weight: 0.9990 chunk 82 optimal weight: 2.9990 chunk 295 optimal weight: 3.9990 chunk 123 optimal weight: 2.9990 chunk 303 optimal weight: 2.9990 chunk 37 optimal weight: 0.9980 chunk 54 optimal weight: 2.9990 overall best weight: 1.1522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 394 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.085339 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.055287 restraints weight = 72833.547| |-----------------------------------------------------------------------------| r_work (start): 0.2977 rms_B_bonded: 2.96 r_work: 0.2838 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work: 0.2718 rms_B_bonded: 4.66 restraints_weight: 0.2500 r_work (final): 0.2718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8809 moved from start: 0.3609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 30969 Z= 0.227 Angle : 0.575 9.281 42156 Z= 0.291 Chirality : 0.043 0.185 4956 Planarity : 0.004 0.069 5340 Dihedral : 4.322 36.031 5682 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 1.09 % Allowed : 10.88 % Favored : 88.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.52 % 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: 0.91 (0.13), residues: 3708 helix: 2.58 (0.19), residues: 666 sheet: 0.55 (0.16), residues: 978 loop : 0.04 (0.13), residues: 2064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 106 HIS 0.003 0.001 HIS E1064 PHE 0.015 0.001 PHE A 898 TYR 0.023 0.001 TYR E 28 ARG 0.017 0.001 ARG L 18 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10725.43 seconds wall clock time: 191 minutes 0.73 seconds (11460.73 seconds total)