Starting phenix.real_space_refine on Sun Feb 18 10:33:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mep_23801/02_2024/7mep_23801.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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 128 5.16 5 C 13518 2.51 5 N 3635 2.21 5 O 4355 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 322": "OD1" <-> "OD2" Residue "A GLU 381": "OE1" <-> "OE2" Residue "H TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 105": "OE1" <-> "OE2" Residue "N PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 381": "OE1" <-> "OE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 21636 Number of models: 1 Model: "" Number of chains: 35 Chain: "G" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 817 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "I" Number of atoms: 915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 915 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "A" Number of atoms: 3477 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3477 Classifications: {'peptide': 440} Link IDs: {'PTRANS': 20, 'TRANS': 419} Chain breaks: 3 Chain: "B" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 985 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "H" Number of atoms: 995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 995 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 3, 'TRANS': 124} Chain: "L" Number of atoms: 803 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 803 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 6, 'TRANS': 100} Chain: "J" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 7, 'TRANS': 96} Chain: "M" Number of atoms: 915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 915 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "C" Number of atoms: 3487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3487 Classifications: {'peptide': 441} Link IDs: {'PTRANS': 20, 'TRANS': 420} Chain breaks: 3 Chain: "E" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 985 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "K" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 817 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "N" Number of atoms: 915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 915 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 5, 'TRANS': 112} Chain: "D" Number of atoms: 3499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 443, 3499 Classifications: {'peptide': 443} Link IDs: {'PTRANS': 20, 'TRANS': 422} Chain breaks: 3 Chain: "F" Number of atoms: 985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 985 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "O" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 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: 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: "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: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 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: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "Z" 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: 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: "A" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "C" Number of atoms: 210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 210 Unusual residues: {'NAG': 15} Classifications: {'undetermined': 15} Link IDs: {None: 14} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 15 Chain: "E" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "D" Number of atoms: 196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 196 Unusual residues: {'NAG': 14} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 14 Chain: "F" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 11.50, per 1000 atoms: 0.53 Number of scatterers: 21636 At special positions: 0 Unit cell: (130.81, 126.69, 172.01, 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 128 16.00 O 4355 8.00 N 3635 7.00 C 13518 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=41, symmetry=0 Simple disulfide: pdb=" SG CYS G 23 " - pdb=" SG CYS G 88 " distance=2.03 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 92 " distance=2.02 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 73 " distance=2.03 Simple disulfide: pdb=" SG CYS A 119 " - pdb=" SG CYS A 205 " distance=2.05 Simple disulfide: pdb=" SG CYS A 126 " - pdb=" SG CYS A 196 " distance=2.02 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 157 " distance=2.02 Simple disulfide: pdb=" SG CYS A 218 " - pdb=" SG CYS A 247 " distance=2.03 Simple disulfide: pdb=" SG CYS A 228 " - pdb=" SG CYS A 239 " distance=2.03 Simple disulfide: pdb=" SG CYS A 296 " - pdb=" SG CYS A 331 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 445 " distance=2.03 Simple disulfide: pdb=" SG CYS A 385 " - pdb=" SG CYS A 418 " distance=2.02 Simple disulfide: pdb=" SG CYS A 501 " - pdb=" SG CYS B 605 " distance=2.03 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.04 Simple disulfide: pdb=" SG CYS J 23 " - pdb=" SG CYS J 88 " distance=2.05 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS M 92 " distance=2.02 Simple disulfide: pdb=" SG CYS C 54 " - pdb=" SG CYS C 73 " distance=2.04 Simple disulfide: pdb=" SG CYS C 119 " - pdb=" SG CYS C 205 " distance=2.04 Simple disulfide: pdb=" SG CYS C 126 " - pdb=" SG CYS C 196 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 157 " distance=2.02 Simple disulfide: pdb=" SG CYS C 218 " - pdb=" SG CYS C 247 " distance=2.02 Simple disulfide: pdb=" SG CYS C 228 " - pdb=" SG CYS C 239 " distance=2.03 Simple disulfide: pdb=" SG CYS C 296 " - pdb=" SG CYS C 331 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 445 " distance=2.03 Simple disulfide: pdb=" SG CYS C 385 " - pdb=" SG CYS C 418 " distance=2.02 Simple disulfide: pdb=" SG CYS C 501 " - pdb=" SG CYS E 605 " distance=2.02 Simple disulfide: pdb=" SG CYS E 598 " - pdb=" SG CYS E 604 " distance=2.02 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS K 88 " distance=2.06 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 92 " distance=2.02 Simple disulfide: pdb=" SG CYS D 54 " - pdb=" SG CYS D 73 " distance=2.03 Simple disulfide: pdb=" SG CYS D 119 " - pdb=" SG CYS D 205 " distance=2.07 Simple disulfide: pdb=" SG CYS D 126 " - pdb=" SG CYS D 196 " distance=2.03 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 157 " distance=2.02 Simple disulfide: pdb=" SG CYS D 218 " - pdb=" SG CYS D 247 " distance=2.03 Simple disulfide: pdb=" SG CYS D 228 " - pdb=" SG CYS D 239 " distance=2.03 Simple disulfide: pdb=" SG CYS D 296 " - pdb=" SG CYS D 331 " distance=2.03 Simple disulfide: pdb=" SG CYS D 378 " - pdb=" SG CYS D 445 " distance=2.03 Simple disulfide: pdb=" SG CYS D 385 " - pdb=" SG CYS D 418 " distance=2.02 Simple disulfide: pdb=" SG CYS D 501 " - pdb=" SG CYS F 605 " distance=2.04 Simple disulfide: pdb=" SG CYS F 598 " - pdb=" SG CYS F 604 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-3 " BMA O 3 " - " MAN O 4 " " BMA U 3 " - " MAN U 4 " " BMA Y 3 " - " MAN Y 4 " ALPHA1-6 " BMA O 3 " - " MAN O 5 " " BMA U 3 " - " MAN U 5 " " BMA Y 3 " - " MAN Y 5 " BETA1-4 " NAG O 1 " - " NAG O 2 " " NAG O 2 " - " BMA O 3 " " 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 T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " 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 Y 2 " - " BMA Y 3 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " NAG-ASN " NAG A 701 " - " ASN A 160 " " NAG A 702 " - " ASN A 276 " " NAG A 703 " - " ASN A 386 " " NAG A 704 " - " ASN A 363 " " NAG A 705 " - " ASN A 234 " " NAG A 706 " - " ASN A 197 " " NAG A 707 " - " ASN A 133 " " NAG A 708 " - " ASN A 88 " " NAG A 709 " - " ASN A 241 " " NAG A 710 " - " ASN A 289 " " NAG A 711 " - " ASN A 339 " " NAG A 712 " - " ASN A 355 " " NAG A 713 " - " ASN A 392 " " NAG B 701 " - " ASN B 637 " " NAG B 702 " - " ASN B 618 " " NAG B 703 " - " ASN B 611 " " NAG C 701 " - " ASN C 448 " " NAG C 702 " - " ASN C 160 " " NAG C 703 " - " ASN C 276 " " NAG C 704 " - " ASN C 386 " " NAG C 705 " - " ASN C 363 " " NAG C 706 " - " ASN C 234 " " NAG C 707 " - " ASN C 197 " " NAG C 708 " - " ASN C 133 " " NAG C 709 " - " ASN C 301 " " NAG C 710 " - " ASN C 88 " " NAG C 711 " - " ASN C 241 " " NAG C 712 " - " ASN C 289 " " NAG C 713 " - " ASN C 339 " " NAG C 714 " - " ASN C 355 " " NAG C 715 " - " ASN C 392 " " NAG D 701 " - " ASN D 160 " " NAG D 702 " - " ASN D 276 " " NAG D 703 " - " ASN D 295 " " NAG D 704 " - " ASN D 386 " " NAG D 705 " - " ASN D 363 " " NAG D 706 " - " ASN D 234 " " NAG D 707 " - " ASN D 197 " " NAG D 708 " - " ASN D 133 " " NAG D 709 " - " ASN D 88 " " NAG D 710 " - " ASN D 241 " " NAG D 711 " - " ASN D 289 " " NAG D 712 " - " ASN D 339 " " NAG D 713 " - " ASN D 355 " " NAG D 714 " - " ASN D 392 " " NAG E 701 " - " ASN E 637 " " NAG E 702 " - " ASN E 618 " " NAG E 703 " - " ASN E 611 " " NAG F 701 " - " ASN F 637 " " NAG F 702 " - " ASN F 618 " " NAG F 703 " - " ASN F 611 " " NAG O 1 " - " ASN A 262 " " NAG P 1 " - " ASN A 448 " " NAG Q 1 " - " ASN A 295 " " NAG R 1 " - " ASN A 156 " " NAG S 1 " - " ASN A 301 " " NAG T 1 " - " ASN A 332 " " NAG U 1 " - " ASN C 262 " " NAG V 1 " - " ASN C 295 " " NAG W 1 " - " ASN C 156 " " NAG X 1 " - " ASN C 332 " " NAG Y 1 " - " ASN D 262 " " NAG Z 1 " - " ASN D 448 " " NAG a 1 " - " ASN D 156 " " NAG b 1 " - " ASN D 301 " " NAG c 1 " - " ASN D 332 " Time building additional restraints: 10.54 Conformation dependent library (CDL) restraints added in 3.7 seconds 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4806 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 49 sheets defined 21.3% alpha, 45.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.86 Creating SS restraints... Processing helix chain 'I' and resid 28 through 32 Processing helix chain 'I' and resid 60 through 65 removed outlier: 4.448A pdb=" N SER I 65 " --> pdb=" O PRO I 61 " (cutoff:3.500A) Processing helix chain 'I' and resid 73 through 75 No H-bonds generated for 'chain 'I' and resid 73 through 75' Processing helix chain 'I' and resid 83 through 87 Processing helix chain 'A' and resid 67 through 73 Processing helix chain 'A' and resid 98 through 116 removed outlier: 4.099A pdb=" N GLU A 102 " --> pdb=" O ASN A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 126 Processing helix chain 'A' and resid 139 through 151 Processing helix chain 'A' and resid 195 through 198 Processing helix chain 'A' and resid 335 through 354 removed outlier: 3.833A pdb=" N VAL A 345 " --> pdb=" O THR A 341 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N HIS A 352 " --> pdb=" O GLN A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 368 through 373 Processing helix chain 'A' and resid 387 through 390 Processing helix chain 'A' and resid 476 through 484 removed outlier: 4.600A pdb=" N GLU A 482 " --> pdb=" O ASN A 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 523 through 528 removed outlier: 4.416A pdb=" N GLY B 527 " --> pdb=" O GLY B 524 " (cutoff:3.500A) Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 535 through 541 removed outlier: 5.869A pdb=" N THR B 538 " --> pdb=" O MET B 535 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N VAL B 539 " --> pdb=" O THR B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 569 through 596 Processing helix chain 'B' and resid 618 through 626 removed outlier: 3.838A pdb=" N MET B 626 " --> pdb=" O ILE B 622 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 635 Processing helix chain 'B' and resid 638 through 657 Processing helix chain 'H' and resid 28 through 32 removed outlier: 3.931A pdb=" N TYR H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 64 Processing helix chain 'H' and resid 83 through 87 Processing helix chain 'L' and resid 79 through 83 removed outlier: 4.084A pdb=" N VAL L 83 " --> pdb=" O PRO L 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 28 through 32 Processing helix chain 'M' and resid 61 through 65 removed outlier: 5.403A pdb=" N SER M 65 " --> pdb=" O SER M 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 87 Processing helix chain 'C' and resid 67 through 73 Processing helix chain 'C' and resid 98 through 116 removed outlier: 4.156A pdb=" N GLU C 102 " --> pdb=" O ASN C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 122 through 126 Processing helix chain 'C' and resid 139 through 151 Processing helix chain 'C' and resid 195 through 198 Processing helix chain 'C' and resid 335 through 354 removed outlier: 3.889A pdb=" N VAL C 345 " --> pdb=" O THR C 341 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N HIS C 352 " --> pdb=" O GLN C 348 " (cutoff:3.500A) Processing helix chain 'C' and resid 368 through 373 Processing helix chain 'C' and resid 387 through 390 Processing helix chain 'C' and resid 475 through 484 removed outlier: 3.976A pdb=" N SER C 481 " --> pdb=" O ASP C 477 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU C 482 " --> pdb=" O ASN C 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 523 through 528 removed outlier: 4.407A pdb=" N GLY E 527 " --> pdb=" O GLY E 524 " (cutoff:3.500A) Processing helix chain 'E' and resid 529 through 534 Processing helix chain 'E' and resid 536 through 542 removed outlier: 3.524A pdb=" N GLN E 540 " --> pdb=" O THR E 536 " (cutoff:3.500A) Processing helix chain 'E' and resid 569 through 596 Processing helix chain 'E' and resid 618 through 626 removed outlier: 3.769A pdb=" N MET E 626 " --> pdb=" O ILE E 622 " (cutoff:3.500A) Processing helix chain 'E' and resid 627 through 635 Processing helix chain 'E' and resid 638 through 657 Processing helix chain 'K' and resid 79 through 83 removed outlier: 3.728A pdb=" N VAL K 83 " --> pdb=" O PRO K 80 " (cutoff:3.500A) Processing helix chain 'N' and resid 61 through 65 removed outlier: 5.320A pdb=" N SER N 65 " --> pdb=" O SER N 62 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 87 removed outlier: 3.518A pdb=" N THR N 87 " --> pdb=" O ALA N 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 67 through 73 Processing helix chain 'D' and resid 98 through 117 removed outlier: 4.122A pdb=" N GLU D 102 " --> pdb=" O ASN D 98 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 126 Processing helix chain 'D' and resid 139 through 151 Processing helix chain 'D' and resid 195 through 198 Processing helix chain 'D' and resid 335 through 354 removed outlier: 4.005A pdb=" N VAL D 345 " --> pdb=" O THR D 341 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N HIS D 352 " --> pdb=" O GLN D 348 " (cutoff:3.500A) Processing helix chain 'D' and resid 368 through 373 Processing helix chain 'D' and resid 475 through 484 Processing helix chain 'F' and resid 529 through 534 Processing helix chain 'F' and resid 535 through 541 removed outlier: 5.813A pdb=" N THR F 538 " --> pdb=" O MET F 535 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N VAL F 539 " --> pdb=" O THR F 536 " (cutoff:3.500A) Processing helix chain 'F' and resid 569 through 596 Processing helix chain 'F' and resid 618 through 626 removed outlier: 3.747A pdb=" N MET F 626 " --> pdb=" O ILE F 622 " (cutoff:3.500A) Processing helix chain 'F' and resid 627 through 635 Processing helix chain 'F' and resid 638 through 658 Processing sheet with id=AA1, first strand: chain 'G' and resid 4 through 5 Processing sheet with id=AA2, first strand: chain 'G' and resid 10 through 13 removed outlier: 6.491A pdb=" N LEU G 11 " --> pdb=" O GLU G 105 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA G 84 " --> pdb=" O VAL G 104 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N LEU G 33 " --> pdb=" O TYR G 49 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N TYR G 49 " --> pdb=" O LEU G 33 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N TRP G 35 " --> pdb=" O LEU G 47 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'I' and resid 3 through 5 Processing sheet with id=AA4, first strand: chain 'I' and resid 57 through 59 removed outlier: 3.828A pdb=" N GLY I 44 " --> pdb=" O THR I 40 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N THR I 40 " --> pdb=" O GLY I 44 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N TRP I 36 " --> pdb=" O ILE I 48 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N TYR I 50 " --> pdb=" O TRP I 35 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N TRP I 35 " --> pdb=" O TYR I 50 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'I' and resid 57 through 59 removed outlier: 3.828A pdb=" N GLY I 44 " --> pdb=" O THR I 40 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N THR I 40 " --> pdb=" O GLY I 44 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N TRP I 36 " --> pdb=" O ILE I 48 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N TYR I 50 " --> pdb=" O TRP I 35 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N TRP I 35 " --> pdb=" O TYR I 50 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 494 through 499 removed outlier: 5.396A pdb=" N VAL B 608 " --> pdb=" O VAL A 36 " (cutoff:3.500A) removed outlier: 7.597A pdb=" N VAL A 38 " --> pdb=" O THR B 606 " (cutoff:3.500A) removed outlier: 7.513A pdb=" N THR B 606 " --> pdb=" O VAL A 38 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N TYR A 40 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 8.279A pdb=" N CYS B 604 " --> pdb=" O TYR A 40 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 45 through 47 Processing sheet with id=AA8, first strand: chain 'A' and resid 53 through 55 Processing sheet with id=AA9, first strand: chain 'A' and resid 91 through 94 Processing sheet with id=AB1, first strand: chain 'A' and resid 169 through 177 Processing sheet with id=AB2, first strand: chain 'A' and resid 201 through 203 removed outlier: 6.515A pdb=" N THR A 202 " --> pdb=" O TYR A 435 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.413A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLY A 451 " --> pdb=" O GLU A 290 " (cutoff:3.500A) removed outlier: 10.403A pdb=" N GLU A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.751A pdb=" N ILE A 453 " --> pdb=" O LEU A 288 " (cutoff:3.500A) removed outlier: 11.759A pdb=" N LEU A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.839A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.849A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 374 through 378 removed outlier: 4.125A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N SER A 334 " --> pdb=" O GLN A 293 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N GLN A 293 " --> pdb=" O SER A 334 " (cutoff:3.500A) removed outlier: 10.849A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.839A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 11.759A pdb=" N LEU A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.751A pdb=" N ILE A 453 " --> pdb=" O LEU A 288 " (cutoff:3.500A) removed outlier: 10.403A pdb=" N GLU A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLY A 451 " --> pdb=" O GLU A 290 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY A 451 " --> pdb=" O LEU A 260 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 315 through 323A removed outlier: 6.841A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ILE A 323 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ASN A 301 " --> pdb=" O ILE A 323 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 3 through 7 Processing sheet with id=AB7, first strand: chain 'H' and resid 10 through 12 removed outlier: 3.517A pdb=" N GLY H 49 " --> pdb=" O TRP H 36 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'H' and resid 10 through 12 Processing sheet with id=AB9, first strand: chain 'L' and resid 4 through 6 Processing sheet with id=AC1, first strand: chain 'L' and resid 11 through 13 removed outlier: 6.590A pdb=" N LEU L 11 " --> pdb=" O ASP L 105 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'L' and resid 11 through 13 removed outlier: 6.590A pdb=" N LEU L 11 " --> pdb=" O ASP L 105 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N THR L 97 " --> pdb=" O GLN L 90 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 4 through 5 Processing sheet with id=AC4, first strand: chain 'J' and resid 10 through 12 removed outlier: 6.623A pdb=" N TRP J 35 " --> pdb=" O LEU J 47 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'M' and resid 3 through 7 Processing sheet with id=AC6, first strand: chain 'M' and resid 57 through 59 removed outlier: 4.845A pdb=" N GLY M 44 " --> pdb=" O THR M 40 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR M 40 " --> pdb=" O GLY M 44 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N TRP M 36 " --> pdb=" O ILE M 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR M 50 " --> pdb=" O TRP M 35 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N TRP M 35 " --> pdb=" O TYR M 50 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'M' and resid 57 through 59 removed outlier: 4.845A pdb=" N GLY M 44 " --> pdb=" O THR M 40 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR M 40 " --> pdb=" O GLY M 44 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N TRP M 36 " --> pdb=" O ILE M 48 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR M 50 " --> pdb=" O TRP M 35 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N TRP M 35 " --> pdb=" O TYR M 50 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 494 through 499 removed outlier: 4.916A pdb=" N VAL C 36 " --> pdb=" O THR E 606 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 45 through 47 Processing sheet with id=AD1, first strand: chain 'C' and resid 75 through 76 removed outlier: 4.332A pdb=" N VAL C 75 " --> pdb=" O CYS C 54 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 91 through 94 Processing sheet with id=AD3, first strand: chain 'C' and resid 169 through 177 Processing sheet with id=AD4, first strand: chain 'C' and resid 201 through 203 removed outlier: 6.569A pdb=" N THR C 202 " --> pdb=" O TYR C 435 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 393 through 395 removed outlier: 6.276A pdb=" N ILE C 358 " --> pdb=" O GLU C 466 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N PHE C 468 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ARG C 360 " --> pdb=" O PHE C 468 " (cutoff:3.500A) removed outlier: 10.276A pdb=" N VAL C 442 " --> pdb=" O CYS C 296 " (cutoff:3.500A) removed outlier: 10.976A pdb=" N CYS C 296 " --> pdb=" O VAL C 442 " (cutoff:3.500A) removed outlier: 10.123A pdb=" N ARG C 444 " --> pdb=" O ILE C 294 " (cutoff:3.500A) removed outlier: 11.718A pdb=" N ILE C 294 " --> pdb=" O ARG C 444 " (cutoff:3.500A) removed outlier: 9.725A pdb=" N VAL C 446 " --> pdb=" O VAL C 292 " (cutoff:3.500A) removed outlier: 10.475A pdb=" N VAL C 292 " --> pdb=" O VAL C 446 " (cutoff:3.500A) removed outlier: 9.364A pdb=" N ASN C 448 " --> pdb=" O GLU C 290 " (cutoff:3.500A) removed outlier: 9.978A pdb=" N GLU C 290 " --> pdb=" O ASN C 448 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N THR C 450 " --> pdb=" O LEU C 288 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 374 through 378 removed outlier: 3.956A pdb=" N ALA C 329 " --> pdb=" O CYS C 418 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER C 334 " --> pdb=" O GLN C 293 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N GLN C 293 " --> pdb=" O SER C 334 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N THR C 450 " --> pdb=" O LEU C 288 " (cutoff:3.500A) removed outlier: 9.978A pdb=" N GLU C 290 " --> pdb=" O ASN C 448 " (cutoff:3.500A) removed outlier: 9.364A pdb=" N ASN C 448 " --> pdb=" O GLU C 290 " (cutoff:3.500A) removed outlier: 10.475A pdb=" N VAL C 292 " --> pdb=" O VAL C 446 " (cutoff:3.500A) removed outlier: 9.725A pdb=" N VAL C 446 " --> pdb=" O VAL C 292 " (cutoff:3.500A) removed outlier: 11.718A pdb=" N ILE C 294 " --> pdb=" O ARG C 444 " (cutoff:3.500A) removed outlier: 10.123A pdb=" N ARG C 444 " --> pdb=" O ILE C 294 " (cutoff:3.500A) removed outlier: 10.976A pdb=" N CYS C 296 " --> pdb=" O VAL C 442 " (cutoff:3.500A) removed outlier: 10.276A pdb=" N VAL C 442 " --> pdb=" O CYS C 296 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LEU C 260 " --> pdb=" O THR C 450 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 315 through 323A removed outlier: 6.523A pdb=" N GLN C 315 " --> pdb=" O ILE C 309 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N THR C 303 " --> pdb=" O GLY C 321 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N ILE C 323 " --> pdb=" O ASN C 301 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ASN C 301 " --> pdb=" O ILE C 323 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 4 through 6 Processing sheet with id=AD9, first strand: chain 'K' and resid 10 through 13 removed outlier: 3.903A pdb=" N ALA K 84 " --> pdb=" O VAL K 104 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N LEU K 33 " --> pdb=" O TYR K 49 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N TYR K 49 " --> pdb=" O LEU K 33 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N TRP K 35 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'K' and resid 10 through 13 removed outlier: 3.903A pdb=" N ALA K 84 " --> pdb=" O VAL K 104 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'N' and resid 3 through 7 Processing sheet with id=AE3, first strand: chain 'N' and resid 57 through 59 removed outlier: 4.068A pdb=" N GLY N 44 " --> pdb=" O THR N 40 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N THR N 40 " --> pdb=" O GLY N 44 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N TRP N 36 " --> pdb=" O ILE N 48 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N TYR N 50 " --> pdb=" O TRP N 35 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N TRP N 35 " --> pdb=" O TYR N 50 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'N' and resid 57 through 59 removed outlier: 4.068A pdb=" N GLY N 44 " --> pdb=" O THR N 40 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N THR N 40 " --> pdb=" O GLY N 44 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N TRP N 36 " --> pdb=" O ILE N 48 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N TYR N 50 " --> pdb=" O TRP N 35 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N TRP N 35 " --> pdb=" O TYR N 50 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 494 through 499 removed outlier: 5.345A pdb=" N VAL F 608 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N VAL D 38 " --> pdb=" O THR F 606 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N THR F 606 " --> pdb=" O VAL D 38 " (cutoff:3.500A) removed outlier: 8.122A pdb=" N TYR D 40 " --> pdb=" O CYS F 604 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N CYS F 604 " --> pdb=" O TYR D 40 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 45 through 47 Processing sheet with id=AE7, first strand: chain 'D' and resid 75 through 76 removed outlier: 4.074A pdb=" N VAL D 75 " --> pdb=" O CYS D 54 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 91 through 94 Processing sheet with id=AE9, first strand: chain 'D' and resid 169 through 177 Processing sheet with id=AF1, first strand: chain 'D' and resid 201 through 203 removed outlier: 6.523A pdb=" N THR D 202 " --> pdb=" O TYR D 435 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 394 through 395 removed outlier: 6.259A pdb=" N ILE D 358 " --> pdb=" O GLU D 466 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N PHE D 468 " --> pdb=" O ILE D 358 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ARG D 360 " --> pdb=" O PHE D 468 " (cutoff:3.500A) removed outlier: 10.321A pdb=" N VAL D 442 " --> pdb=" O CYS D 296 " (cutoff:3.500A) removed outlier: 11.018A pdb=" N CYS D 296 " --> pdb=" O VAL D 442 " (cutoff:3.500A) removed outlier: 10.131A pdb=" N ARG D 444 " --> pdb=" O ILE D 294 " (cutoff:3.500A) removed outlier: 11.667A pdb=" N ILE D 294 " --> pdb=" O ARG D 444 " (cutoff:3.500A) removed outlier: 9.830A pdb=" N VAL D 446 " --> pdb=" O VAL D 292 " (cutoff:3.500A) removed outlier: 10.658A pdb=" N VAL D 292 " --> pdb=" O VAL D 446 " (cutoff:3.500A) removed outlier: 9.559A pdb=" N ASN D 448 " --> pdb=" O GLU D 290 " (cutoff:3.500A) removed outlier: 10.223A pdb=" N GLU D 290 " --> pdb=" O ASN D 448 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N THR D 450 " --> pdb=" O LEU D 288 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 374 through 378 removed outlier: 3.997A pdb=" N ALA D 329 " --> pdb=" O CYS D 418 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N SER D 334 " --> pdb=" O GLN D 293 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N GLN D 293 " --> pdb=" O SER D 334 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N THR D 450 " --> pdb=" O LEU D 288 " (cutoff:3.500A) removed outlier: 10.223A pdb=" N GLU D 290 " --> pdb=" O ASN D 448 " (cutoff:3.500A) removed outlier: 9.559A pdb=" N ASN D 448 " --> pdb=" O GLU D 290 " (cutoff:3.500A) removed outlier: 10.658A pdb=" N VAL D 292 " --> pdb=" O VAL D 446 " (cutoff:3.500A) removed outlier: 9.830A pdb=" N VAL D 446 " --> pdb=" O VAL D 292 " (cutoff:3.500A) removed outlier: 11.667A pdb=" N ILE D 294 " --> pdb=" O ARG D 444 " (cutoff:3.500A) removed outlier: 10.131A pdb=" N ARG D 444 " --> pdb=" O ILE D 294 " (cutoff:3.500A) removed outlier: 11.018A pdb=" N CYS D 296 " --> pdb=" O VAL D 442 " (cutoff:3.500A) removed outlier: 10.321A pdb=" N VAL D 442 " --> pdb=" O CYS D 296 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N LEU D 260 " --> pdb=" O THR D 450 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 315 through 323A removed outlier: 6.659A pdb=" N GLN D 315 " --> pdb=" O ILE D 309 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N THR D 303 " --> pdb=" O GLY D 321 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ILE D 323 " --> pdb=" O ASN D 301 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ASN D 301 " --> pdb=" O ILE D 323 " (cutoff:3.500A) 917 hydrogen bonds defined for protein. 2370 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: 8.67 Time building geometry restraints manager: 11.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 5042 1.32 - 1.46: 6975 1.46 - 1.59: 9820 1.59 - 1.73: 86 1.73 - 1.87: 157 Bond restraints: 22080 Sorted by residual: bond pdb=" NE ARG C 504 " pdb=" CZ ARG C 504 " ideal model delta sigma weight residual 1.326 1.414 -0.088 1.10e-02 8.26e+03 6.37e+01 bond pdb=" NE ARG K 3 " pdb=" CZ ARG K 3 " ideal model delta sigma weight residual 1.326 1.405 -0.079 1.10e-02 8.26e+03 5.11e+01 bond pdb=" CG GLN K 6 " pdb=" CD GLN K 6 " ideal model delta sigma weight residual 1.516 1.353 0.163 2.50e-02 1.60e+03 4.23e+01 bond pdb=" NE ARG J 3 " pdb=" CZ ARG J 3 " ideal model delta sigma weight residual 1.326 1.396 -0.070 1.10e-02 8.26e+03 4.07e+01 bond pdb=" NE1 TRP I 96 " pdb=" CE2 TRP I 96 " ideal model delta sigma weight residual 1.370 1.303 0.067 1.10e-02 8.26e+03 3.71e+01 ... (remaining 22075 not shown) Histogram of bond angle deviations from ideal: 95.10 - 103.20: 246 103.20 - 111.31: 9313 111.31 - 119.41: 9788 119.41 - 127.51: 10371 127.51 - 135.62: 284 Bond angle restraints: 30002 Sorted by residual: angle pdb=" N ASP B 659 " pdb=" CA ASP B 659 " pdb=" C ASP B 659 " ideal model delta sigma weight residual 111.28 120.99 -9.71 1.09e+00 8.42e-01 7.94e+01 angle pdb=" C GLU A 492 " pdb=" N PRO A 493 " pdb=" CA PRO A 493 " ideal model delta sigma weight residual 119.56 128.55 -8.99 1.02e+00 9.61e-01 7.76e+01 angle pdb=" C GLU C 492 " pdb=" N PRO C 493 " pdb=" CA PRO C 493 " ideal model delta sigma weight residual 119.56 128.53 -8.97 1.02e+00 9.61e-01 7.74e+01 angle pdb=" C ARG A 298 " pdb=" N PRO A 299 " pdb=" CA PRO A 299 " ideal model delta sigma weight residual 119.56 127.93 -8.37 1.01e+00 9.80e-01 6.88e+01 angle pdb=" C GLU D 492 " pdb=" N PRO D 493 " pdb=" CA PRO D 493 " ideal model delta sigma weight residual 119.56 127.96 -8.40 1.02e+00 9.61e-01 6.78e+01 ... (remaining 29997 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.19: 13875 21.19 - 42.39: 295 42.39 - 63.58: 103 63.58 - 84.77: 47 84.77 - 105.96: 17 Dihedral angle restraints: 14337 sinusoidal: 6874 harmonic: 7463 Sorted by residual: dihedral pdb=" CB CYS D 126 " pdb=" SG CYS D 126 " pdb=" SG CYS D 196 " pdb=" CB CYS D 196 " ideal model delta sinusoidal sigma weight residual 93.00 159.59 -66.59 1 1.00e+01 1.00e-02 5.79e+01 dihedral pdb=" CB CYS A 126 " pdb=" SG CYS A 126 " pdb=" SG CYS A 196 " pdb=" CB CYS A 196 " ideal model delta sinusoidal sigma weight residual 93.00 159.48 -66.48 1 1.00e+01 1.00e-02 5.77e+01 dihedral pdb=" CB CYS C 126 " pdb=" SG CYS C 126 " pdb=" SG CYS C 196 " pdb=" CB CYS C 196 " ideal model delta sinusoidal sigma weight residual 93.00 154.78 -61.78 1 1.00e+01 1.00e-02 5.06e+01 ... (remaining 14334 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.111: 2470 0.111 - 0.222: 758 0.222 - 0.333: 236 0.333 - 0.444: 127 0.444 - 0.555: 24 Chirality restraints: 3615 Sorted by residual: chirality pdb=" C1 NAG a 2 " pdb=" O4 NAG a 1 " pdb=" C2 NAG a 2 " pdb=" O5 NAG a 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.62 0.22 2.00e-02 2.50e+03 1.20e+02 chirality pdb=" C1 NAG V 2 " pdb=" O4 NAG V 1 " pdb=" C2 NAG V 2 " pdb=" O5 NAG V 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.61 0.21 2.00e-02 2.50e+03 1.08e+02 chirality pdb=" C1 NAG c 2 " pdb=" O4 NAG c 1 " pdb=" C2 NAG c 2 " pdb=" O5 NAG c 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.61 0.21 2.00e-02 2.50e+03 1.06e+02 ... (remaining 3612 not shown) Planarity restraints: 3772 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG D 706 " -0.226 2.00e-02 2.50e+03 1.89e-01 4.45e+02 pdb=" C7 NAG D 706 " 0.062 2.00e-02 2.50e+03 pdb=" C8 NAG D 706 " -0.159 2.00e-02 2.50e+03 pdb=" N2 NAG D 706 " 0.312 2.00e-02 2.50e+03 pdb=" O7 NAG D 706 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG S 2 " -0.172 2.00e-02 2.50e+03 1.42e-01 2.53e+02 pdb=" C7 NAG S 2 " 0.047 2.00e-02 2.50e+03 pdb=" C8 NAG S 2 " -0.126 2.00e-02 2.50e+03 pdb=" N2 NAG S 2 " 0.230 2.00e-02 2.50e+03 pdb=" O7 NAG S 2 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG C 706 " 0.164 2.00e-02 2.50e+03 1.39e-01 2.40e+02 pdb=" C7 NAG C 706 " -0.035 2.00e-02 2.50e+03 pdb=" C8 NAG C 706 " -0.035 2.00e-02 2.50e+03 pdb=" N2 NAG C 706 " -0.224 2.00e-02 2.50e+03 pdb=" O7 NAG C 706 " 0.130 2.00e-02 2.50e+03 ... (remaining 3769 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.81: 5522 2.81 - 3.34: 19305 3.34 - 3.86: 35748 3.86 - 4.38: 42425 4.38 - 4.90: 69566 Nonbonded interactions: 172566 Sorted by model distance: nonbonded pdb=" O3 NAG E 702 " pdb=" O7 NAG E 702 " model vdw 2.293 2.440 nonbonded pdb=" N GLY L 50 " pdb=" O GLY L 50 " model vdw 2.370 2.496 nonbonded pdb=" O3 NAG S 2 " pdb=" O7 NAG S 2 " model vdw 2.385 2.440 nonbonded pdb=" NZ LYS A 207 " pdb=" OD2 ASP H 100C" model vdw 2.411 2.520 nonbonded pdb=" N ILE D 213 " pdb=" O ILE D 213 " model vdw 2.420 2.496 ... (remaining 172561 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 33 through 504 or resid 701 through 713)) selection = (chain 'C' and (resid 33 through 57 or resid 66 through 185 or resid 189 through \ 504 or resid 702 through 714)) selection = (chain 'D' and (resid 33 through 57 or resid 66 through 185 or resid 189 through \ 504 or resid 701 through 713)) } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'F' } ncs_group { reference = (chain 'G' and resid 3 through 106) selection = chain 'J' selection = (chain 'K' and resid 3 through 106) } ncs_group { reference = chain 'I' selection = chain 'M' selection = chain 'N' } ncs_group { reference = chain 'O' selection = chain 'U' selection = chain 'Y' } ncs_group { reference = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.230 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: 0.010 Extract box with map and model: 11.820 Check model and map are aligned: 0.320 Set scattering table: 0.230 Process input model: 62.370 Find NCS groups from input model: 1.420 Set up NCS constraints: 0.260 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:3.080 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 81.750 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 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 : 0.024 0.163 22080 Z= 1.522 Angle : 1.741 13.201 30002 Z= 1.143 Chirality : 0.138 0.555 3615 Planarity : 0.010 0.189 3706 Dihedral : 11.264 105.964 9408 Min Nonbonded Distance : 2.293 Molprobity Statistics. All-atom Clashscore : 0.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 0.00 % Allowed : 0.79 % Favored : 99.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.16), residues: 2544 helix: -0.29 (0.22), residues: 447 sheet: 0.92 (0.17), residues: 749 loop : 0.73 (0.17), residues: 1348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.009 TRP J 94 HIS 0.012 0.002 HIS A 374 PHE 0.032 0.006 PHE G 71 TYR 0.057 0.007 TYR I 99 ARG 0.008 0.001 ARG A 192 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 585 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 585 time to evaluate : 2.491 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 82 ASP cc_start: 0.6977 (m-30) cc_final: 0.6200 (p0) REVERT: I 18 LEU cc_start: 0.8262 (mt) cc_final: 0.8019 (tp) REVERT: A 74 CYS cc_start: 0.8044 (p) cc_final: 0.7517 (t) REVERT: A 125 LEU cc_start: 0.9178 (mt) cc_final: 0.8972 (mt) REVERT: A 161 MET cc_start: 0.8663 (tpt) cc_final: 0.8094 (tpt) REVERT: A 198 THR cc_start: 0.9220 (m) cc_final: 0.9016 (p) REVERT: A 430 ILE cc_start: 0.9041 (mm) cc_final: 0.8778 (tp) REVERT: H 102 SER cc_start: 0.9118 (m) cc_final: 0.8840 (m) REVERT: M 32 ASN cc_start: 0.8006 (m-40) cc_final: 0.7349 (m-40) REVERT: M 101 ASP cc_start: 0.7810 (m-30) cc_final: 0.7584 (p0) REVERT: C 161 MET cc_start: 0.8726 (tpt) cc_final: 0.8505 (tpt) REVERT: K 69 THR cc_start: 0.6183 (p) cc_final: 0.5846 (t) REVERT: K 85 VAL cc_start: 0.8298 (t) cc_final: 0.8059 (p) REVERT: K 92 ASN cc_start: 0.8609 (p0) cc_final: 0.7366 (t0) REVERT: N 101 ASP cc_start: 0.8474 (m-30) cc_final: 0.7947 (m-30) REVERT: D 109 ILE cc_start: 0.9489 (mm) cc_final: 0.9270 (mt) REVERT: D 257 THR cc_start: 0.9299 (p) cc_final: 0.8960 (t) REVERT: F 659 ASP cc_start: 0.8672 (t70) cc_final: 0.8425 (t0) outliers start: 0 outliers final: 0 residues processed: 585 average time/residue: 0.3967 time to fit residues: 334.8208 Evaluate side-chains 308 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 308 time to evaluate : 2.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 213 optimal weight: 0.9990 chunk 191 optimal weight: 2.9990 chunk 106 optimal weight: 8.9990 chunk 65 optimal weight: 0.9990 chunk 129 optimal weight: 5.9990 chunk 102 optimal weight: 6.9990 chunk 198 optimal weight: 2.9990 chunk 76 optimal weight: 2.9990 chunk 120 optimal weight: 0.3980 chunk 147 optimal weight: 1.9990 chunk 229 optimal weight: 4.9990 overall best weight: 1.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 577 GLN H 105 GLN L 3 GLN L 32 GLN L 79 GLN J 42 GLN M 32 ASN C 137 ASN C 300 ASN C 352 HIS E 658 GLN K 38 GLN K 89 HIS N 33 ASN D 66 HIS D 185 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.2530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 22080 Z= 0.255 Angle : 0.693 11.824 30002 Z= 0.365 Chirality : 0.050 0.328 3615 Planarity : 0.004 0.042 3706 Dihedral : 8.118 75.875 4652 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 1.62 % Allowed : 7.74 % Favored : 90.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.16), residues: 2544 helix: 1.47 (0.27), residues: 415 sheet: 0.94 (0.17), residues: 784 loop : 0.42 (0.17), residues: 1345 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP M 96 HIS 0.004 0.001 HIS E 570 PHE 0.022 0.002 PHE G 98 TYR 0.018 0.002 TYR M 50 ARG 0.006 0.001 ARG C 444 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 417 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 380 time to evaluate : 2.602 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 18 LEU cc_start: 0.8251 (mt) cc_final: 0.7968 (tp) REVERT: A 74 CYS cc_start: 0.7953 (p) cc_final: 0.7402 (t) REVERT: A 430 ILE cc_start: 0.9076 (mm) cc_final: 0.8710 (tp) REVERT: B 535 MET cc_start: 0.8303 (mmp) cc_final: 0.8008 (mmt) REVERT: J 4 MET cc_start: 0.8545 (mtp) cc_final: 0.8322 (mtp) REVERT: J 105 GLU cc_start: 0.6296 (tp30) cc_final: 0.5920 (tp30) REVERT: M 27 ASP cc_start: 0.5518 (t0) cc_final: 0.5044 (t0) REVERT: M 32 ASN cc_start: 0.7340 (m110) cc_final: 0.6936 (m-40) REVERT: E 661 LEU cc_start: 0.8040 (tp) cc_final: 0.7578 (mt) REVERT: K 85 VAL cc_start: 0.8126 (t) cc_final: 0.7835 (p) REVERT: K 92 ASN cc_start: 0.8127 (p0) cc_final: 0.7708 (t0) REVERT: N 33 ASN cc_start: 0.8232 (t0) cc_final: 0.7897 (t0) REVERT: N 81 LYS cc_start: 0.6915 (mptt) cc_final: 0.6544 (tttp) REVERT: N 101 ASP cc_start: 0.8031 (m-30) cc_final: 0.7751 (m-30) REVERT: D 257 THR cc_start: 0.9198 (p) cc_final: 0.8937 (t) outliers start: 37 outliers final: 27 residues processed: 403 average time/residue: 0.3630 time to fit residues: 219.1951 Evaluate side-chains 337 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 310 time to evaluate : 2.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 58 ARG Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 21 SER Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 88 ASN Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain K residue 10 ILE Chi-restraints excluded: chain K residue 91 GLU Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 127 optimal weight: 0.0030 chunk 71 optimal weight: 3.9990 chunk 191 optimal weight: 7.9990 chunk 156 optimal weight: 0.8980 chunk 63 optimal weight: 0.9990 chunk 230 optimal weight: 0.9980 chunk 248 optimal weight: 6.9990 chunk 204 optimal weight: 2.9990 chunk 228 optimal weight: 6.9990 chunk 78 optimal weight: 10.0000 chunk 184 optimal weight: 2.9990 overall best weight: 1.1794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 6 GLN C 137 ASN C 280 ASN K 38 GLN ** D 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.3099 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 22080 Z= 0.203 Angle : 0.587 8.734 30002 Z= 0.306 Chirality : 0.047 0.323 3615 Planarity : 0.004 0.042 3706 Dihedral : 7.089 64.178 4652 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 1.97 % Allowed : 9.31 % Favored : 88.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.16), residues: 2544 helix: 1.62 (0.27), residues: 415 sheet: 0.96 (0.18), residues: 779 loop : 0.21 (0.17), residues: 1350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP N 47 HIS 0.003 0.001 HIS E 570 PHE 0.014 0.002 PHE M 78 TYR 0.017 0.001 TYR J 49 ARG 0.006 0.000 ARG D 151 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 400 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 355 time to evaluate : 2.622 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 74 CYS cc_start: 0.7924 (p) cc_final: 0.7331 (t) REVERT: A 110 SER cc_start: 0.9247 (t) cc_final: 0.8812 (m) REVERT: A 161 MET cc_start: 0.8447 (tpp) cc_final: 0.8202 (tpt) REVERT: A 430 ILE cc_start: 0.9137 (mm) cc_final: 0.8712 (tp) REVERT: B 535 MET cc_start: 0.8299 (mmt) cc_final: 0.7976 (mmt) REVERT: B 625 ASN cc_start: 0.8600 (m-40) cc_final: 0.8210 (p0) REVERT: M 13 ARG cc_start: 0.5651 (mmm160) cc_final: 0.4975 (mmp-170) REVERT: M 27 ASP cc_start: 0.6105 (t0) cc_final: 0.5359 (t0) REVERT: M 32 ASN cc_start: 0.7520 (m110) cc_final: 0.7019 (m-40) REVERT: M 89 LYS cc_start: 0.7910 (tptp) cc_final: 0.7580 (tptp) REVERT: E 542 ARG cc_start: 0.8386 (mtm-85) cc_final: 0.7815 (mmm160) REVERT: E 588 ARG cc_start: 0.8707 (ttt90) cc_final: 0.8387 (ttt-90) REVERT: E 634 GLU cc_start: 0.8543 (tm-30) cc_final: 0.7693 (tm-30) REVERT: K 85 VAL cc_start: 0.8157 (t) cc_final: 0.7910 (p) REVERT: K 92 ASN cc_start: 0.8104 (p0) cc_final: 0.7669 (t0) REVERT: N 5 VAL cc_start: 0.7053 (p) cc_final: 0.6740 (t) REVERT: N 33 ASN cc_start: 0.8285 (t0) cc_final: 0.8044 (t0) REVERT: N 43 LYS cc_start: 0.7315 (mtmt) cc_final: 0.5877 (mtpp) REVERT: D 462 ASN cc_start: 0.6835 (OUTLIER) cc_final: 0.6197 (t0) outliers start: 45 outliers final: 32 residues processed: 379 average time/residue: 0.3726 time to fit residues: 210.9134 Evaluate side-chains 332 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 299 time to evaluate : 2.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 58 ARG Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 21 SER Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain D residue 462 ASN Chi-restraints excluded: chain F residue 595 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 227 optimal weight: 4.9990 chunk 173 optimal weight: 4.9990 chunk 119 optimal weight: 3.9990 chunk 25 optimal weight: 0.7980 chunk 109 optimal weight: 20.0000 chunk 154 optimal weight: 0.9990 chunk 230 optimal weight: 5.9990 chunk 244 optimal weight: 4.9990 chunk 120 optimal weight: 0.6980 chunk 218 optimal weight: 5.9990 chunk 65 optimal weight: 0.8980 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 3 GLN K 38 GLN D 130 GLN D 300 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8414 moved from start: 0.3420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 22080 Z= 0.213 Angle : 0.562 7.930 30002 Z= 0.290 Chirality : 0.046 0.323 3615 Planarity : 0.004 0.044 3706 Dihedral : 6.598 59.662 4652 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.27 % Allowed : 10.84 % Favored : 86.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.16), residues: 2544 helix: 1.71 (0.27), residues: 415 sheet: 0.87 (0.17), residues: 794 loop : 0.08 (0.17), residues: 1335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP M 96 HIS 0.003 0.001 HIS E 570 PHE 0.014 0.002 PHE M 78 TYR 0.016 0.001 TYR M 50 ARG 0.004 0.000 ARG N 100B *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 369 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 317 time to evaluate : 2.421 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 74 CYS cc_start: 0.7961 (p) cc_final: 0.7358 (t) REVERT: A 110 SER cc_start: 0.9237 (t) cc_final: 0.8846 (m) REVERT: A 430 ILE cc_start: 0.9152 (mm) cc_final: 0.8756 (tp) REVERT: B 625 ASN cc_start: 0.8528 (m-40) cc_final: 0.8153 (p0) REVERT: M 13 ARG cc_start: 0.6182 (mmm160) cc_final: 0.5824 (mmm160) REVERT: M 27 ASP cc_start: 0.6056 (t0) cc_final: 0.5515 (t0) REVERT: M 32 ASN cc_start: 0.7621 (m110) cc_final: 0.7062 (m-40) REVERT: M 89 LYS cc_start: 0.7914 (tptp) cc_final: 0.7593 (tptp) REVERT: E 542 ARG cc_start: 0.8413 (mtm-85) cc_final: 0.7925 (mmm160) REVERT: E 588 ARG cc_start: 0.8769 (ttt90) cc_final: 0.8437 (ttt-90) REVERT: E 634 GLU cc_start: 0.8606 (tm-30) cc_final: 0.7703 (tm-30) REVERT: K 85 VAL cc_start: 0.8113 (t) cc_final: 0.7849 (p) REVERT: K 92 ASN cc_start: 0.8280 (p0) cc_final: 0.7673 (t0) REVERT: N 5 VAL cc_start: 0.7141 (p) cc_final: 0.6867 (t) REVERT: N 43 LYS cc_start: 0.7307 (mtmt) cc_final: 0.6245 (mmtp) REVERT: D 462 ASN cc_start: 0.6935 (OUTLIER) cc_final: 0.6331 (t0) outliers start: 52 outliers final: 40 residues processed: 350 average time/residue: 0.3728 time to fit residues: 194.2384 Evaluate side-chains 335 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 294 time to evaluate : 2.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain A residue 125 LEU Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain B residue 612 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain E residue 612 SER Chi-restraints excluded: chain K residue 10 ILE Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain D residue 462 ASN Chi-restraints excluded: chain F residue 595 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 203 optimal weight: 0.7980 chunk 138 optimal weight: 10.0000 chunk 3 optimal weight: 9.9990 chunk 182 optimal weight: 1.9990 chunk 100 optimal weight: 0.9980 chunk 208 optimal weight: 2.9990 chunk 169 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 chunk 124 optimal weight: 3.9990 chunk 219 optimal weight: 5.9990 chunk 61 optimal weight: 9.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 249 HIS L 3 GLN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8454 moved from start: 0.3663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 22080 Z= 0.274 Angle : 0.576 6.975 30002 Z= 0.297 Chirality : 0.047 0.329 3615 Planarity : 0.004 0.043 3706 Dihedral : 6.501 59.871 4652 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.84 % Allowed : 11.10 % Favored : 86.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.71 (0.17), residues: 2544 helix: 1.68 (0.27), residues: 416 sheet: 0.84 (0.18), residues: 787 loop : -0.08 (0.17), residues: 1341 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 96 HIS 0.004 0.001 HIS D 105 PHE 0.013 0.002 PHE B 522 TYR 0.019 0.002 TYR J 49 ARG 0.005 0.000 ARG N 100B *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 375 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 310 time to evaluate : 2.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 74 CYS cc_start: 0.8029 (p) cc_final: 0.7400 (t) REVERT: A 110 SER cc_start: 0.9261 (t) cc_final: 0.8867 (m) REVERT: A 430 ILE cc_start: 0.9113 (mm) cc_final: 0.8782 (tp) REVERT: B 625 ASN cc_start: 0.8624 (m-40) cc_final: 0.8115 (p0) REVERT: M 27 ASP cc_start: 0.6037 (t0) cc_final: 0.5430 (t0) REVERT: M 32 ASN cc_start: 0.7723 (m110) cc_final: 0.7168 (m-40) REVERT: M 89 LYS cc_start: 0.7934 (tptp) cc_final: 0.7569 (tptp) REVERT: M 108 ARG cc_start: 0.6813 (mmm-85) cc_final: 0.6583 (mtm-85) REVERT: E 542 ARG cc_start: 0.8406 (mtm-85) cc_final: 0.8024 (mmm160) REVERT: E 588 ARG cc_start: 0.8806 (ttt90) cc_final: 0.8463 (ttt-90) REVERT: E 634 GLU cc_start: 0.8593 (tm-30) cc_final: 0.7829 (tm-30) REVERT: E 655 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8521 (mttp) REVERT: K 92 ASN cc_start: 0.8405 (p0) cc_final: 0.7649 (t0) REVERT: N 43 LYS cc_start: 0.7579 (mtmt) cc_final: 0.6433 (mmtp) REVERT: D 462 ASN cc_start: 0.6953 (OUTLIER) cc_final: 0.6378 (t0) outliers start: 65 outliers final: 50 residues processed: 347 average time/residue: 0.3791 time to fit residues: 196.9956 Evaluate side-chains 345 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 293 time to evaluate : 2.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain A residue 182 VAL Chi-restraints excluded: chain A residue 265 LEU Chi-restraints excluded: chain A residue 322 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 21 SER Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 21 VAL Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 51 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 612 SER Chi-restraints excluded: chain E residue 655 LYS Chi-restraints excluded: chain K residue 10 ILE Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain D residue 462 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 82 optimal weight: 0.9980 chunk 220 optimal weight: 3.9990 chunk 48 optimal weight: 5.9990 chunk 143 optimal weight: 8.9990 chunk 60 optimal weight: 9.9990 chunk 244 optimal weight: 3.9990 chunk 203 optimal weight: 4.9990 chunk 113 optimal weight: 8.9990 chunk 20 optimal weight: 5.9990 chunk 80 optimal weight: 4.9990 chunk 128 optimal weight: 2.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 42 GLN L 3 GLN J 6 GLN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8509 moved from start: 0.3939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.060 22080 Z= 0.400 Angle : 0.654 8.237 30002 Z= 0.334 Chirality : 0.049 0.350 3615 Planarity : 0.005 0.051 3706 Dihedral : 7.087 59.388 4652 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 2.97 % Allowed : 11.41 % Favored : 85.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.30 (0.16), residues: 2544 helix: 1.37 (0.27), residues: 416 sheet: 0.57 (0.18), residues: 810 loop : -0.38 (0.17), residues: 1318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP K 94 HIS 0.006 0.002 HIS C 85 PHE 0.017 0.002 PHE A 361 TYR 0.027 0.002 TYR L 49 ARG 0.004 0.001 ARG N 38 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 293 time to evaluate : 2.602 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 74 CYS cc_start: 0.8212 (p) cc_final: 0.7805 (t) REVERT: A 110 SER cc_start: 0.9322 (t) cc_final: 0.8891 (m) REVERT: A 430 ILE cc_start: 0.9144 (mm) cc_final: 0.8850 (tp) REVERT: B 625 ASN cc_start: 0.8724 (m-40) cc_final: 0.8145 (p0) REVERT: M 13 ARG cc_start: 0.6309 (mmm160) cc_final: 0.5980 (mmm160) REVERT: M 27 ASP cc_start: 0.6034 (t0) cc_final: 0.5416 (t0) REVERT: M 32 ASN cc_start: 0.7745 (m110) cc_final: 0.7217 (m-40) REVERT: M 89 LYS cc_start: 0.8046 (tptp) cc_final: 0.7612 (tptp) REVERT: M 108 ARG cc_start: 0.7048 (mmm-85) cc_final: 0.6792 (mtm-85) REVERT: E 542 ARG cc_start: 0.8445 (mtm-85) cc_final: 0.8059 (mmm160) REVERT: E 634 GLU cc_start: 0.8644 (tm-30) cc_final: 0.7941 (tm-30) REVERT: N 43 LYS cc_start: 0.7609 (mtmt) cc_final: 0.6357 (mmtp) REVERT: F 651 ASN cc_start: 0.8769 (m110) cc_final: 0.8385 (m110) outliers start: 68 outliers final: 54 residues processed: 333 average time/residue: 0.3968 time to fit residues: 195.6457 Evaluate side-chains 335 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 281 time to evaluate : 2.719 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain A residue 182 VAL Chi-restraints excluded: chain A residue 322 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 615 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 21 VAL Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain J residue 4 MET Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 95 MET Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain E residue 612 SER Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Chi-restraints excluded: chain F residue 615 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 236 optimal weight: 7.9990 chunk 27 optimal weight: 0.7980 chunk 139 optimal weight: 7.9990 chunk 178 optimal weight: 0.4980 chunk 138 optimal weight: 2.9990 chunk 206 optimal weight: 3.9990 chunk 136 optimal weight: 2.9990 chunk 243 optimal weight: 0.9990 chunk 152 optimal weight: 4.9990 chunk 148 optimal weight: 5.9990 chunk 112 optimal weight: 7.9990 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN L 3 GLN J 6 GLN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.4088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 22080 Z= 0.220 Angle : 0.563 7.827 30002 Z= 0.290 Chirality : 0.046 0.309 3615 Planarity : 0.004 0.044 3706 Dihedral : 6.574 58.663 4652 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 2.58 % Allowed : 12.33 % Favored : 85.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.16), residues: 2544 helix: 1.60 (0.27), residues: 416 sheet: 0.63 (0.18), residues: 801 loop : -0.37 (0.17), residues: 1327 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP K 94 HIS 0.003 0.001 HIS C 374 PHE 0.013 0.002 PHE I 78 TYR 0.021 0.001 TYR L 49 ARG 0.004 0.000 ARG A 166 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 375 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 316 time to evaluate : 2.495 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 103 LYS cc_start: 0.6970 (ttmm) cc_final: 0.6641 (ttmt) REVERT: A 74 CYS cc_start: 0.8172 (p) cc_final: 0.7751 (t) REVERT: A 110 SER cc_start: 0.9234 (t) cc_final: 0.8862 (m) REVERT: A 430 ILE cc_start: 0.9122 (mm) cc_final: 0.8852 (tp) REVERT: B 625 ASN cc_start: 0.8667 (m-40) cc_final: 0.8165 (p0) REVERT: L 31 MET cc_start: 0.8303 (mmm) cc_final: 0.7986 (mmm) REVERT: J 39 LYS cc_start: 0.7696 (mttm) cc_final: 0.7448 (ttpt) REVERT: J 81 GLU cc_start: 0.6420 (mp0) cc_final: 0.6078 (mp0) REVERT: M 27 ASP cc_start: 0.5990 (t0) cc_final: 0.5352 (t0) REVERT: M 32 ASN cc_start: 0.7668 (m110) cc_final: 0.7174 (m-40) REVERT: M 89 LYS cc_start: 0.8017 (tptp) cc_final: 0.7638 (tptp) REVERT: M 108 ARG cc_start: 0.7005 (mmm-85) cc_final: 0.6578 (tpp80) REVERT: E 542 ARG cc_start: 0.8502 (mtm-85) cc_final: 0.8205 (mmm160) REVERT: E 634 GLU cc_start: 0.8637 (tm-30) cc_final: 0.7902 (tm-30) REVERT: N 43 LYS cc_start: 0.7589 (mtmt) cc_final: 0.6248 (mmtp) outliers start: 59 outliers final: 47 residues processed: 356 average time/residue: 0.3802 time to fit residues: 200.2125 Evaluate side-chains 338 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 291 time to evaluate : 2.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain A residue 322 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 615 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 150 optimal weight: 0.8980 chunk 97 optimal weight: 2.9990 chunk 145 optimal weight: 2.9990 chunk 73 optimal weight: 5.9990 chunk 47 optimal weight: 4.9990 chunk 155 optimal weight: 1.9990 chunk 166 optimal weight: 8.9990 chunk 120 optimal weight: 5.9990 chunk 22 optimal weight: 0.9980 chunk 191 optimal weight: 8.9990 chunk 221 optimal weight: 3.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 3 GLN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8478 moved from start: 0.4195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 22080 Z= 0.255 Angle : 0.580 11.320 30002 Z= 0.294 Chirality : 0.046 0.317 3615 Planarity : 0.004 0.058 3706 Dihedral : 6.482 58.567 4652 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 2.19 % Allowed : 13.24 % Favored : 84.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.17), residues: 2544 helix: 1.60 (0.27), residues: 416 sheet: 0.55 (0.18), residues: 819 loop : -0.40 (0.17), residues: 1309 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP K 94 HIS 0.003 0.001 HIS D 105 PHE 0.012 0.002 PHE M 78 TYR 0.019 0.001 TYR L 49 ARG 0.012 0.000 ARG J 54 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 344 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 294 time to evaluate : 2.745 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 103 LYS cc_start: 0.6955 (ttmm) cc_final: 0.6633 (ttmt) REVERT: A 74 CYS cc_start: 0.8177 (p) cc_final: 0.7764 (t) REVERT: A 110 SER cc_start: 0.9246 (t) cc_final: 0.8869 (m) REVERT: A 325 ASP cc_start: 0.8370 (OUTLIER) cc_final: 0.8103 (m-30) REVERT: A 430 ILE cc_start: 0.9129 (mm) cc_final: 0.8891 (tp) REVERT: B 625 ASN cc_start: 0.8676 (m-40) cc_final: 0.8174 (p0) REVERT: L 31 MET cc_start: 0.8308 (mmm) cc_final: 0.8067 (mmm) REVERT: J 39 LYS cc_start: 0.7695 (mttm) cc_final: 0.7412 (ttpt) REVERT: J 81 GLU cc_start: 0.6403 (mp0) cc_final: 0.6082 (mp0) REVERT: M 27 ASP cc_start: 0.6066 (t0) cc_final: 0.5373 (t0) REVERT: M 32 ASN cc_start: 0.7707 (m110) cc_final: 0.7134 (m-40) REVERT: M 89 LYS cc_start: 0.8025 (tptp) cc_final: 0.7615 (tptp) REVERT: M 108 ARG cc_start: 0.6959 (mmm-85) cc_final: 0.6563 (tpp80) REVERT: E 542 ARG cc_start: 0.8511 (mtm-85) cc_final: 0.8219 (mmm160) REVERT: E 634 GLU cc_start: 0.8626 (tm-30) cc_final: 0.7935 (tm-30) REVERT: N 43 LYS cc_start: 0.7588 (mtmt) cc_final: 0.6263 (mmtp) outliers start: 50 outliers final: 45 residues processed: 325 average time/residue: 0.3701 time to fit residues: 180.8413 Evaluate side-chains 332 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 286 time to evaluate : 2.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain A residue 322 ASP Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 615 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain H residue 101 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain K residue 29 VAL Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Chi-restraints excluded: chain F residue 615 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 233 optimal weight: 0.3980 chunk 213 optimal weight: 3.9990 chunk 227 optimal weight: 5.9990 chunk 136 optimal weight: 10.0000 chunk 98 optimal weight: 6.9990 chunk 178 optimal weight: 20.0000 chunk 69 optimal weight: 0.9980 chunk 205 optimal weight: 0.3980 chunk 214 optimal weight: 0.4980 chunk 226 optimal weight: 4.9990 chunk 149 optimal weight: 3.9990 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 425 ASN L 3 GLN L 30 ASN J 6 GLN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8454 moved from start: 0.4291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 22080 Z= 0.191 Angle : 0.550 9.485 30002 Z= 0.281 Chirality : 0.045 0.295 3615 Planarity : 0.004 0.049 3706 Dihedral : 6.162 59.626 4652 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 1.97 % Allowed : 13.59 % Favored : 84.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.17), residues: 2544 helix: 1.74 (0.27), residues: 416 sheet: 0.60 (0.18), residues: 811 loop : -0.37 (0.17), residues: 1317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP K 94 HIS 0.003 0.001 HIS C 374 PHE 0.019 0.001 PHE K 98 TYR 0.018 0.001 TYR L 49 ARG 0.011 0.000 ARG J 54 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 346 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 301 time to evaluate : 2.832 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 103 LYS cc_start: 0.6761 (ttmm) cc_final: 0.6534 (tppt) REVERT: I 70 SER cc_start: 0.8326 (t) cc_final: 0.7970 (m) REVERT: A 74 CYS cc_start: 0.8130 (p) cc_final: 0.7646 (t) REVERT: A 110 SER cc_start: 0.9151 (t) cc_final: 0.8776 (m) REVERT: A 430 ILE cc_start: 0.9190 (mm) cc_final: 0.8927 (tp) REVERT: B 625 ASN cc_start: 0.8610 (m-40) cc_final: 0.8135 (p0) REVERT: J 39 LYS cc_start: 0.7657 (mttm) cc_final: 0.7364 (ttpt) REVERT: J 81 GLU cc_start: 0.6420 (mp0) cc_final: 0.6097 (mp0) REVERT: M 27 ASP cc_start: 0.6087 (t0) cc_final: 0.5426 (t0) REVERT: M 32 ASN cc_start: 0.7721 (m110) cc_final: 0.7179 (m-40) REVERT: M 89 LYS cc_start: 0.8016 (tptp) cc_final: 0.7645 (tptp) REVERT: M 108 ARG cc_start: 0.7000 (mmm-85) cc_final: 0.6577 (tpp80) REVERT: E 542 ARG cc_start: 0.8509 (mtm-85) cc_final: 0.8210 (mmm160) REVERT: E 634 GLU cc_start: 0.8655 (tm-30) cc_final: 0.7627 (tm-30) REVERT: N 43 LYS cc_start: 0.7480 (mtmt) cc_final: 0.6177 (mmtp) outliers start: 45 outliers final: 40 residues processed: 326 average time/residue: 0.3648 time to fit residues: 178.6247 Evaluate side-chains 330 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 290 time to evaluate : 2.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 615 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain L residue 104 LEU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 81 LYS Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 125 LEU Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 240 optimal weight: 1.9990 chunk 146 optimal weight: 0.9980 chunk 113 optimal weight: 7.9990 chunk 167 optimal weight: 4.9990 chunk 252 optimal weight: 6.9990 chunk 231 optimal weight: 7.9990 chunk 200 optimal weight: 0.1980 chunk 20 optimal weight: 2.9990 chunk 155 optimal weight: 8.9990 chunk 123 optimal weight: 10.0000 chunk 159 optimal weight: 0.9990 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 425 ASN B 658 GLN L 3 GLN L 30 ASN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.4357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 22080 Z= 0.204 Angle : 0.553 9.419 30002 Z= 0.281 Chirality : 0.046 0.298 3615 Planarity : 0.004 0.047 3706 Dihedral : 6.068 58.419 4652 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.01 % Allowed : 13.85 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.17), residues: 2544 helix: 1.69 (0.27), residues: 423 sheet: 0.58 (0.18), residues: 799 loop : -0.37 (0.17), residues: 1322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP K 94 HIS 0.003 0.001 HIS C 374 PHE 0.011 0.001 PHE M 78 TYR 0.019 0.001 TYR L 49 ARG 0.011 0.000 ARG J 54 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5088 Ramachandran restraints generated. 2544 Oldfield, 0 Emsley, 2544 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 293 time to evaluate : 2.520 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 103 LYS cc_start: 0.6718 (ttmm) cc_final: 0.6498 (ttmt) REVERT: I 70 SER cc_start: 0.8394 (t) cc_final: 0.8051 (m) REVERT: A 74 CYS cc_start: 0.8094 (p) cc_final: 0.7579 (t) REVERT: A 110 SER cc_start: 0.9173 (t) cc_final: 0.8798 (m) REVERT: A 430 ILE cc_start: 0.9185 (mm) cc_final: 0.8934 (tp) REVERT: B 625 ASN cc_start: 0.8612 (m-40) cc_final: 0.8126 (p0) REVERT: L 31 MET cc_start: 0.8339 (mmm) cc_final: 0.7950 (mmm) REVERT: J 39 LYS cc_start: 0.7618 (mttm) cc_final: 0.7353 (ttpt) REVERT: J 81 GLU cc_start: 0.6443 (mp0) cc_final: 0.6112 (mp0) REVERT: M 27 ASP cc_start: 0.6194 (t0) cc_final: 0.5509 (t0) REVERT: M 32 ASN cc_start: 0.7718 (m110) cc_final: 0.7158 (m-40) REVERT: M 89 LYS cc_start: 0.8038 (tptp) cc_final: 0.7660 (tptp) REVERT: M 108 ARG cc_start: 0.6982 (mmm-85) cc_final: 0.6563 (tpp80) REVERT: E 542 ARG cc_start: 0.8493 (mtm-85) cc_final: 0.8204 (mmm160) REVERT: E 634 GLU cc_start: 0.8621 (tm-30) cc_final: 0.7687 (tm-30) REVERT: N 43 LYS cc_start: 0.7402 (mtmt) cc_final: 0.6127 (mmtp) outliers start: 46 outliers final: 41 residues processed: 319 average time/residue: 0.3810 time to fit residues: 182.1666 Evaluate side-chains 328 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 287 time to evaluate : 2.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 72 THR Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 102 THR Chi-restraints excluded: chain G residue 105 GLU Chi-restraints excluded: chain I residue 5 VAL Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain A residue 141 ASP Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 615 SER Chi-restraints excluded: chain B residue 660 LEU Chi-restraints excluded: chain H residue 13 MET Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 100 ASP Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 56 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 82 ASP Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain M residue 5 VAL Chi-restraints excluded: chain M residue 48 ILE Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 141 ASP Chi-restraints excluded: chain C residue 180 ASP Chi-restraints excluded: chain E residue 595 ILE Chi-restraints excluded: chain E residue 599 SER Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain N residue 20 LEU Chi-restraints excluded: chain N residue 28 SER Chi-restraints excluded: chain N residue 86 ASP Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 244 THR Chi-restraints excluded: chain D residue 283 ASN Chi-restraints excluded: chain F residue 539 VAL Chi-restraints excluded: chain F residue 595 ILE Chi-restraints excluded: chain F residue 612 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 253 random chunks: chunk 213 optimal weight: 4.9990 chunk 61 optimal weight: 10.0000 chunk 185 optimal weight: 5.9990 chunk 29 optimal weight: 4.9990 chunk 55 optimal weight: 9.9990 chunk 201 optimal weight: 5.9990 chunk 84 optimal weight: 4.9990 chunk 206 optimal weight: 4.9990 chunk 25 optimal weight: 3.9990 chunk 37 optimal weight: 0.9990 chunk 176 optimal weight: 10.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 425 ASN ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 3 GLN L 30 ASN ** M 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 540 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.113690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.092181 restraints weight = 37768.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3139 r_free = 0.3139 target = 0.094663 restraints weight = 22283.333| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.096233 restraints weight = 15883.312| |-----------------------------------------------------------------------------| r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8357 moved from start: 0.4394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.063 22080 Z= 0.452 Angle : 0.689 17.511 30002 Z= 0.345 Chirality : 0.050 0.331 3615 Planarity : 0.005 0.055 3706 Dihedral : 6.957 59.767 4652 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.97 % Allowed : 14.03 % Favored : 84.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.06 (0.17), residues: 2544 helix: 1.32 (0.27), residues: 416 sheet: 0.43 (0.18), residues: 807 loop : -0.59 (0.17), residues: 1321 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP N 36 HIS 0.006 0.002 HIS D 105 PHE 0.017 0.002 PHE A 361 TYR 0.023 0.002 TYR J 49 ARG 0.011 0.001 ARG J 54 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4764.43 seconds wall clock time: 87 minutes 34.18 seconds (5254.18 seconds total)