Starting phenix.real_space_refine on Sun Mar 24 06:26:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8p4d_17406/03_2024/8p4d_17406.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 92 5.49 5 S 239 5.16 5 C 25147 2.51 5 N 7071 2.21 5 O 7705 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 146": "OD1" <-> "OD2" Residue "A GLU 197": "OE1" <-> "OE2" Residue "A GLU 223": "OE1" <-> "OE2" Residue "A PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 631": "OE1" <-> "OE2" Residue "A ASP 663": "OD1" <-> "OD2" Residue "A TYR 763": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 766": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 813": "OD1" <-> "OD2" Residue "A GLU 818": "OE1" <-> "OE2" Residue "A ASP 876": "OD1" <-> "OD2" Residue "A TYR 924": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 957": "OE1" <-> "OE2" Residue "A GLU 961": "OE1" <-> "OE2" Residue "A TYR 1109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1349": "OE1" <-> "OE2" Residue "A GLU 1381": "OE1" <-> "OE2" Residue "B GLU 89": "OE1" <-> "OE2" Residue "B TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 383": "OD1" <-> "OD2" Residue "B TYR 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 516": "OE1" <-> "OE2" Residue "B GLU 555": "OE1" <-> "OE2" Residue "B ASP 792": "OD1" <-> "OD2" Residue "B TYR 1048": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1161": "OE1" <-> "OE2" Residue "C ASP 80": "OD1" <-> "OD2" Residue "C GLU 100": "OE1" <-> "OE2" Residue "C PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 215": "OE1" <-> "OE2" Residue "E ASP 46": "OD1" <-> "OD2" Residue "E ASP 67": "OD1" <-> "OD2" Residue "E PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 134": "OE1" <-> "OE2" Residue "E GLU 147": "OE1" <-> "OE2" Residue "F GLU 86": "OE1" <-> "OE2" Residue "F GLU 96": "OE1" <-> "OE2" Residue "F ASP 112": "OD1" <-> "OD2" Residue "F TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 117": "OD1" <-> "OD2" Residue "H GLU 33": "OE1" <-> "OE2" Residue "H TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 89": "OE1" <-> "OE2" Residue "H TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 19": "OE1" <-> "OE2" Residue "I TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 43": "OD1" <-> "OD2" Residue "I TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 63": "OD1" <-> "OD2" Residue "I ASP 71": "OD1" <-> "OD2" Residue "I ASP 75": "OD1" <-> "OD2" Residue "I PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 54": "OD1" <-> "OD2" Residue "J GLU 57": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K GLU 38": "OE1" <-> "OE2" Residue "K ASP 39": "OD1" <-> "OD2" Residue "K GLU 68": "OE1" <-> "OE2" Residue "K PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 103": "OE1" <-> "OE2" Residue "K ASP 111": "OD1" <-> "OD2" Residue "L GLU 25": "OE1" <-> "OE2" Residue "L ASP 32": "OD1" <-> "OD2" Residue "L ASP 56": "OD1" <-> "OD2" Residue "D TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 33": "OE1" <-> "OE2" Residue "G GLU 35": "OE1" <-> "OE2" Residue "G PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 132": "OD1" <-> "OD2" Residue "G TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 277": "OD1" <-> "OD2" Residue "M ASP 296": "OD1" <-> "OD2" Residue "M TYR 300": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 309": "OE1" <-> "OE2" Residue "M PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 332": "OD1" <-> "OD2" Residue "M ASP 343": "OD1" <-> "OD2" Residue "M TYR 362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 363": "OD1" <-> "OD2" Residue "M ASP 374": "OD1" <-> "OD2" Residue "M PHE 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 532": "OD1" <-> "OD2" Residue "M PHE 561": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 198": "NH1" <-> "NH2" Residue "Z ARG 555": "NH1" <-> "NH2" Residue "Z ARG 571": "NH1" <-> "NH2" Residue "Z ARG 577": "NH1" <-> "NH2" Residue "Z ARG 582": "NH1" <-> "NH2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 40255 Number of models: 1 Model: "" Number of chains: 19 Chain: "N" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 652 Classifications: {'DNA': 32} Link IDs: {'rna3p': 31} Chain breaks: 1 Chain: "T" Number of atoms: 847 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 847 Classifications: {'DNA': 41} Link IDs: {'rna3p': 40} Chain: "A" Number of atoms: 11166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1410, 11166 Classifications: {'peptide': 1410} Link IDs: {'PCIS': 1, 'PTRANS': 68, 'TRANS': 1340} Chain breaks: 5 Chain: "B" Number of atoms: 9052 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1132, 9052 Classifications: {'peptide': 1132} Link IDs: {'PTRANS': 53, 'TRANS': 1078} Chain breaks: 4 Chain: "C" Number of atoms: 2115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2115 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 15, 'TRANS': 247} Chain breaks: 1 Chain: "E" Number of atoms: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1720 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 11, 'TRANS': 197} Chain: "F" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 657 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "H" Number of atoms: 1186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1186 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 4, 'TRANS': 143} Chain: "I" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 949 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 5, 'TRANS': 111} Chain: "J" Number of atoms: 533 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 533 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 2, 'TRANS': 64} Chain: "K" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 920 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 8, 'TRANS': 106} Chain: "L" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 388 Classifications: {'peptide': 46} Link IDs: {'PTRANS': 2, 'TRANS': 43} Chain: "P" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 410 Classifications: {'RNA': 19} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 1, 'rna3p_pur': 10, 'rna3p_pyr': 6} Link IDs: {'rna2p': 3, 'rna3p': 15} Chain: "D" Number of atoms: 1004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1004 Classifications: {'peptide': 126} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 3, 'TRANS': 122} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 22 Chain: "G" Number of atoms: 1333 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1333 Classifications: {'peptide': 171} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 10, 'TRANS': 160} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 2} Unresolved non-hydrogen planarities: 10 Chain: "M" Number of atoms: 2662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 333, 2662 Classifications: {'peptide': 333} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 18, 'TRANS': 314} Chain breaks: 3 Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "Y" Number of atoms: 911 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 911 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 4, 'TRANS': 111} Chain: "Z" Number of atoms: 3749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 469, 3749 Classifications: {'peptide': 469} Link IDs: {'PTRANS': 17, 'TRANS': 451} Chain breaks: 5 Chain: "Y" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 35713 SG CYS Y 16 24.501 129.220 123.698 1.00 81.24 S ATOM 35735 SG CYS Y 19 25.462 127.466 127.532 1.00 84.47 S ATOM 35847 SG CYS Y 33 21.762 127.610 126.887 1.00 73.71 S Time building chain proxies: 20.34, per 1000 atoms: 0.51 Number of scatterers: 40255 At special positions: 0 Unit cell: (158.55, 168, 193.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 239 16.00 P 92 15.00 O 7705 8.00 N 7071 7.00 C 25147 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 111 " - pdb=" SG CYS A 114 " distance=1.97 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 Atom "ATOM 185 O5' DA N 24 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 17.26 Conformation dependent library (CDL) restraints added in 7.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN Y 201 " pdb="ZN ZN Y 201 " - pdb=" SG CYS Y 16 " pdb="ZN ZN Y 201 " - pdb=" SG CYS Y 33 " pdb="ZN ZN Y 201 " - pdb=" SG CYS Y 19 " 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9024 Finding SS restraints... Secondary structure from input PDB file: 152 helices and 56 sheets defined 34.1% alpha, 18.7% beta 39 base pairs and 71 stacking pairs defined. Time for finding SS restraints: 13.71 Creating SS restraints... Processing helix chain 'A' and resid 27 through 35 Processing helix chain 'A' and resid 99 through 110 Processing helix chain 'A' and resid 123 through 133 Processing helix chain 'A' and resid 136 through 149 Processing helix chain 'A' and resid 217 through 227 Processing helix chain 'A' and resid 229 through 237 Processing helix chain 'A' and resid 244 through 248 Processing helix chain 'A' and resid 274 through 297 Processing helix chain 'A' and resid 301 through 319 removed outlier: 3.605A pdb=" N GLU A 305 " --> pdb=" O HIS A 301 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL A 318 " --> pdb=" O VAL A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 334 removed outlier: 4.009A pdb=" N ARG A 334 " --> pdb=" O LYS A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 348 through 354 Processing helix chain 'A' and resid 381 through 386 Processing helix chain 'A' and resid 398 through 409 Processing helix chain 'A' and resid 488 through 493 removed outlier: 3.616A pdb=" N TYR A 492 " --> pdb=" O VAL A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 519 Processing helix chain 'A' and resid 520 through 525 removed outlier: 3.859A pdb=" N ILE A 525 " --> pdb=" O PRO A 522 " (cutoff:3.500A) Processing helix chain 'A' and resid 540 through 549 Processing helix chain 'A' and resid 556 through 565 Processing helix chain 'A' and resid 588 through 596 removed outlier: 3.856A pdb=" N LEU A 594 " --> pdb=" O GLN A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 611 through 616 removed outlier: 4.284A pdb=" N SER A 615 " --> pdb=" O ASP A 611 " (cutoff:3.500A) Processing helix chain 'A' and resid 641 through 646 Processing helix chain 'A' and resid 651 through 660 Processing helix chain 'A' and resid 661 through 684 removed outlier: 3.534A pdb=" N LEU A 681 " --> pdb=" O ASN A 677 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ILE A 682 " --> pdb=" O ASN A 678 " (cutoff:3.500A) Processing helix chain 'A' and resid 688 through 693 Processing helix chain 'A' and resid 696 through 722 removed outlier: 3.687A pdb=" N GLN A 700 " --> pdb=" O SER A 696 " (cutoff:3.500A) Processing helix chain 'A' and resid 732 through 760 Processing helix chain 'A' and resid 764 through 771 Processing helix chain 'A' and resid 777 through 786 removed outlier: 3.732A pdb=" N ILE A 781 " --> pdb=" O SER A 777 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SER A 782 " --> pdb=" O LYS A 778 " (cutoff:3.500A) Processing helix chain 'A' and resid 832 through 869 removed outlier: 3.539A pdb=" N GLU A 845 " --> pdb=" O MET A 841 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY A 846 " --> pdb=" O GLY A 842 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N THR A 854 " --> pdb=" O THR A 850 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ALA A 855 " --> pdb=" O ALA A 851 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU A 856 " --> pdb=" O VAL A 852 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR A 859 " --> pdb=" O ALA A 855 " (cutoff:3.500A) Processing helix chain 'A' and resid 890 through 894 Processing helix chain 'A' and resid 912 through 921 removed outlier: 3.520A pdb=" N GLU A 917 " --> pdb=" O ASN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 926 through 932 removed outlier: 3.735A pdb=" N LEU A 930 " --> pdb=" O ASN A 926 " (cutoff:3.500A) Processing helix chain 'A' and resid 935 through 945 removed outlier: 3.664A pdb=" N LYS A 940 " --> pdb=" O GLU A 936 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ASP A 941 " --> pdb=" O ASP A 937 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 970 removed outlier: 3.501A pdb=" N GLN A 949 " --> pdb=" O ASN A 945 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 994 Processing helix chain 'A' and resid 1005 through 1020 removed outlier: 3.691A pdb=" N GLU A1015 " --> pdb=" O GLU A1011 " (cutoff:3.500A) Processing helix chain 'A' and resid 1027 through 1038 Processing helix chain 'A' and resid 1038 through 1049 Processing helix chain 'A' and resid 1050 through 1057 Processing helix chain 'A' and resid 1061 through 1078 removed outlier: 3.539A pdb=" N GLU A1073 " --> pdb=" O LEU A1069 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER A1074 " --> pdb=" O GLY A1070 " (cutoff:3.500A) Processing helix chain 'A' and resid 1086 through 1097 Processing helix chain 'A' and resid 1098 through 1101 Processing helix chain 'A' and resid 1120 through 1129 Processing helix chain 'A' and resid 1145 through 1150 Processing helix chain 'A' and resid 1150 through 1162 removed outlier: 3.630A pdb=" N ALA A1154 " --> pdb=" O ASP A1150 " (cutoff:3.500A) Processing helix chain 'A' and resid 1165 through 1169 removed outlier: 4.104A pdb=" N VAL A1169 " --> pdb=" O THR A1165 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1165 through 1169' Processing helix chain 'A' and resid 1188 through 1195 Processing helix chain 'A' and resid 1217 through 1225 Processing helix chain 'A' and resid 1227 through 1240 Processing helix chain 'A' and resid 1282 through 1295 Processing helix chain 'A' and resid 1361 through 1369 Processing helix chain 'A' and resid 1370 through 1389 removed outlier: 3.560A pdb=" N VAL A1385 " --> pdb=" O GLU A1381 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE A1386 " --> pdb=" O LEU A1382 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASP A1389 " --> pdb=" O VAL A1385 " (cutoff:3.500A) Processing helix chain 'A' and resid 1394 through 1405 removed outlier: 3.850A pdb=" N LEU A1398 " --> pdb=" O ASN A1394 " (cutoff:3.500A) Processing helix chain 'A' and resid 1425 through 1430 Processing helix chain 'A' and resid 1436 through 1446 Processing helix chain 'A' and resid 1454 through 1460 removed outlier: 3.749A pdb=" N MET A1459 " --> pdb=" O SER A1455 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU A1460 " --> pdb=" O GLU A1456 " (cutoff:3.500A) Processing helix chain 'A' and resid 1476 through 1481 removed outlier: 3.526A pdb=" N LYS A1481 " --> pdb=" O ALA A1477 " (cutoff:3.500A) Processing helix chain 'B' and resid 21 through 37 removed outlier: 4.465A pdb=" N TRP B 27 " --> pdb=" O GLN B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 62 removed outlier: 5.426A pdb=" N VAL B 55 " --> pdb=" O ILE B 51 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N GLN B 56 " --> pdb=" O GLN B 52 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA B 62 " --> pdb=" O ILE B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 117 Processing helix chain 'B' and resid 167 through 174 Processing helix chain 'B' and resid 269 through 277 Processing helix chain 'B' and resid 281 through 287 removed outlier: 3.534A pdb=" N HIS B 287 " --> pdb=" O ASP B 283 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 306 removed outlier: 3.713A pdb=" N MET B 298 " --> pdb=" O ASP B 294 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET B 300 " --> pdb=" O GLU B 296 " (cutoff:3.500A) Proline residue: B 303 - end of helix Processing helix chain 'B' and resid 313 through 324 removed outlier: 3.526A pdb=" N ALA B 317 " --> pdb=" O GLU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 331 through 346 Processing helix chain 'B' and resid 357 through 377 Processing helix chain 'B' and resid 395 through 424 removed outlier: 3.659A pdb=" N GLY B 406 " --> pdb=" O PHE B 402 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ILE B 417 " --> pdb=" O LYS B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 430 through 435 Processing helix chain 'B' and resid 437 through 451 removed outlier: 3.944A pdb=" N SER B 441 " --> pdb=" O THR B 437 " (cutoff:3.500A) Processing helix chain 'B' and resid 474 through 483 Processing helix chain 'B' and resid 502 through 506 removed outlier: 3.582A pdb=" N TRP B 506 " --> pdb=" O ASN B 503 " (cutoff:3.500A) Processing helix chain 'B' and resid 538 through 546 Processing helix chain 'B' and resid 583 through 594 Processing helix chain 'B' and resid 636 through 645 Processing helix chain 'B' and resid 652 through 659 Processing helix chain 'B' and resid 667 through 672 removed outlier: 3.827A pdb=" N THR B 672 " --> pdb=" O LEU B 668 " (cutoff:3.500A) Processing helix chain 'B' and resid 678 through 683 Processing helix chain 'B' and resid 699 through 704 Processing helix chain 'B' and resid 707 through 711 removed outlier: 3.842A pdb=" N ILE B 710 " --> pdb=" O CYS B 707 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE B 711 " --> pdb=" O ALA B 708 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 707 through 711' Processing helix chain 'B' and resid 713 through 717 removed outlier: 3.643A pdb=" N ASN B 717 " --> pdb=" O PRO B 714 " (cutoff:3.500A) Processing helix chain 'B' and resid 718 through 729 Processing helix chain 'B' and resid 763 through 768 Processing helix chain 'B' and resid 798 through 804 Processing helix chain 'B' and resid 971 through 976 removed outlier: 3.835A pdb=" N ARG B 975 " --> pdb=" O ALA B 971 " (cutoff:3.500A) Processing helix chain 'B' and resid 977 through 994 removed outlier: 3.529A pdb=" N LEU B 981 " --> pdb=" O THR B 977 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS B 988 " --> pdb=" O CYS B 984 " (cutoff:3.500A) Processing helix chain 'B' and resid 1007 through 1017 removed outlier: 3.621A pdb=" N ASP B1017 " --> pdb=" O ASN B1013 " (cutoff:3.500A) Processing helix chain 'B' and resid 1087 through 1098 Processing helix chain 'B' and resid 1099 through 1108 Processing helix chain 'B' and resid 1153 through 1165 Processing helix chain 'C' and resid 27 through 41 removed outlier: 3.645A pdb=" N ILE C 39 " --> pdb=" O ARG C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 70 Processing helix chain 'C' and resid 77 through 82 removed outlier: 3.664A pdb=" N LYS C 81 " --> pdb=" O ASP C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 118 through 120 No H-bonds generated for 'chain 'C' and resid 118 through 120' Processing helix chain 'C' and resid 173 through 177 Processing helix chain 'C' and resid 199 through 203 Processing helix chain 'C' and resid 240 through 271 removed outlier: 3.868A pdb=" N VAL C 245 " --> pdb=" O PRO C 241 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU C 246 " --> pdb=" O GLU C 242 " (cutoff:3.500A) Processing helix chain 'E' and resid 3 through 25 Processing helix chain 'E' and resid 29 through 34 Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.589A pdb=" N PHE E 40 " --> pdb=" O THR E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 84 through 97 removed outlier: 3.890A pdb=" N VAL E 89 " --> pdb=" O LYS E 85 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N TYR E 90 " --> pdb=" O THR E 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 121 Processing helix chain 'E' and resid 133 through 137 removed outlier: 4.253A pdb=" N ILE E 137 " --> pdb=" O GLU E 134 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 142 Processing helix chain 'E' and resid 152 through 164 Processing helix chain 'E' and resid 166 through 170 removed outlier: 3.964A pdb=" N LEU E 170 " --> pdb=" O GLU E 167 " (cutoff:3.500A) Processing helix chain 'E' and resid 177 through 184 Processing helix chain 'F' and resid 58 through 75 removed outlier: 3.534A pdb=" N GLN F 72 " --> pdb=" O THR F 68 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 100 Processing helix chain 'I' and resid 69 through 75 removed outlier: 3.511A pdb=" N VAL I 72 " --> pdb=" O ILE I 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 17 through 26 Processing helix chain 'J' and resid 30 through 38 removed outlier: 3.840A pdb=" N ASP J 36 " --> pdb=" O GLY J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 51 removed outlier: 3.794A pdb=" N MET J 48 " --> pdb=" O CYS J 44 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU J 49 " --> pdb=" O CYS J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 61 removed outlier: 3.546A pdb=" N ASN J 61 " --> pdb=" O GLU J 57 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 10 removed outlier: 3.716A pdb=" N SER K 9 " --> pdb=" O ALA K 6 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 52 removed outlier: 4.444A pdb=" N ILE K 45 " --> pdb=" O THR K 41 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 113 Processing helix chain 'D' and resid 33 through 50 Processing helix chain 'D' and resid 58 through 71 Processing helix chain 'D' and resid 76 through 90 removed outlier: 3.641A pdb=" N ILE D 80 " --> pdb=" O ASN D 76 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA D 81 " --> pdb=" O ARG D 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LYS D 90 " --> pdb=" O LEU D 86 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 104 removed outlier: 3.760A pdb=" N LEU D 97 " --> pdb=" O HIS D 93 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ALA D 98 " --> pdb=" O LYS D 94 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N CYS D 99 " --> pdb=" O PHE D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 107 through 115 Processing helix chain 'D' and resid 116 through 119 Processing helix chain 'D' and resid 123 through 138 Processing helix chain 'G' and resid 14 through 18 Processing helix chain 'G' and resid 21 through 35 removed outlier: 3.791A pdb=" N THR G 25 " --> pdb=" O ASN G 21 " (cutoff:3.500A) Processing helix chain 'M' and resid 246 through 262 removed outlier: 3.860A pdb=" N GLU M 252 " --> pdb=" O PRO M 248 " (cutoff:3.500A) Processing helix chain 'M' and resid 279 through 281 No H-bonds generated for 'chain 'M' and resid 279 through 281' Processing helix chain 'M' and resid 282 through 287 removed outlier: 3.595A pdb=" N LEU M 286 " --> pdb=" O LYS M 282 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS M 287 " --> pdb=" O LEU M 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 282 through 287' Processing helix chain 'M' and resid 371 through 375 Processing helix chain 'M' and resid 376 through 388 Processing helix chain 'M' and resid 388 through 398 removed outlier: 3.670A pdb=" N ARG M 392 " --> pdb=" O ILE M 388 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N THR M 398 " --> pdb=" O GLU M 394 " (cutoff:3.500A) Processing helix chain 'M' and resid 402 through 406 removed outlier: 3.589A pdb=" N GLU M 406 " --> pdb=" O LYS M 403 " (cutoff:3.500A) Processing helix chain 'M' and resid 418 through 424 removed outlier: 3.861A pdb=" N ARG M 422 " --> pdb=" O ILE M 418 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LYS M 423 " --> pdb=" O CYS M 419 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU M 424 " --> pdb=" O THR M 420 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 418 through 424' Processing helix chain 'M' and resid 504 through 508 Processing helix chain 'M' and resid 538 through 551 Processing helix chain 'M' and resid 554 through 564 removed outlier: 3.829A pdb=" N GLU M 560 " --> pdb=" O GLU M 556 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE M 561 " --> pdb=" O MET M 557 " (cutoff:3.500A) Processing helix chain 'Y' and resid 25 through 32 Processing helix chain 'Y' and resid 36 through 41 Processing helix chain 'Y' and resid 45 through 52 removed outlier: 3.643A pdb=" N VAL Y 49 " --> pdb=" O ASN Y 45 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 68 Processing helix chain 'Y' and resid 69 through 75 Processing helix chain 'Y' and resid 94 through 104 Processing helix chain 'Z' and resid 189 through 203 Processing helix chain 'Z' and resid 231 through 239 removed outlier: 3.653A pdb=" N VAL Z 235 " --> pdb=" O LYS Z 231 " (cutoff:3.500A) Processing helix chain 'Z' and resid 245 through 249 removed outlier: 3.563A pdb=" N TYR Z 249 " --> pdb=" O ARG Z 246 " (cutoff:3.500A) Processing helix chain 'Z' and resid 256 through 260 removed outlier: 3.718A pdb=" N MET Z 260 " --> pdb=" O ILE Z 257 " (cutoff:3.500A) Processing helix chain 'Z' and resid 341 through 349 Processing helix chain 'Z' and resid 464 through 466 No H-bonds generated for 'chain 'Z' and resid 464 through 466' Processing helix chain 'Z' and resid 573 through 575 No H-bonds generated for 'chain 'Z' and resid 573 through 575' Processing helix chain 'Z' and resid 630 through 633 removed outlier: 3.560A pdb=" N GLY Z 633 " --> pdb=" O VAL Z 630 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 630 through 633' Processing sheet with id=AA1, first strand: chain 'A' and resid 1448 through 1449 removed outlier: 3.690A pdb=" N ARG A 20 " --> pdb=" O MET B1172 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 86 through 94 removed outlier: 10.669A pdb=" N LEU A 90 " --> pdb=" O PRO A 254 " (cutoff:3.500A) removed outlier: 10.520A pdb=" N LYS A 92 " --> pdb=" O VAL A 252 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL A 252 " --> pdb=" O LYS A 92 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 190 through 194 Processing sheet with id=AA4, first strand: chain 'A' and resid 357 through 358 Processing sheet with id=AA5, first strand: chain 'A' and resid 362 through 369 removed outlier: 3.710A pdb=" N LEU A 484 " --> pdb=" O THR A 368 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N VAL A 378 " --> pdb=" O ARG A 475 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN A 459 " --> pdb=" O ASN A 502 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 389 through 393 removed outlier: 3.770A pdb=" N TYR A 418 " --> pdb=" O GLU A 447 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N HIS A 449 " --> pdb=" O ALA A 416 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N ALA A 416 " --> pdb=" O HIS A 449 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 554 through 555 Processing sheet with id=AA8, first strand: chain 'A' and resid 579 through 581 removed outlier: 6.209A pdb=" N VAL H 91 " --> pdb=" O LEU A 580 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER H 139 " --> pdb=" O VAL H 96 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 579 through 581 removed outlier: 6.209A pdb=" N VAL H 91 " --> pdb=" O LEU A 580 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N VAL H 96 " --> pdb=" O SER H 117 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N SER H 117 " --> pdb=" O VAL H 96 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LEU H 122 " --> pdb=" O ASP H 42 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N HIS H 29 " --> pdb=" O LYS H 13 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N LYS H 55 " --> pdb=" O LEU H 148 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 602 through 603 removed outlier: 3.610A pdb=" N MET A 637 " --> pdb=" O VAL A 629 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 789 through 790 Processing sheet with id=AB3, first strand: chain 'A' and resid 872 through 873 Processing sheet with id=AB4, first strand: chain 'A' and resid 902 through 905 Processing sheet with id=AB5, first strand: chain 'A' and resid 1140 through 1142 Processing sheet with id=AB6, first strand: chain 'A' and resid 1245 through 1247 removed outlier: 3.618A pdb=" N LEU A1257 " --> pdb=" O VAL A1214 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL A1214 " --> pdb=" O LEU A1257 " (cutoff:3.500A) removed outlier: 7.086A pdb=" N LEU A1211 " --> pdb=" O ILE A1175 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N ILE A1175 " --> pdb=" O LEU A1211 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N ARG A1213 " --> pdb=" O THR A1173 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N THR A1173 " --> pdb=" O ARG A1213 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N GLU A1215 " --> pdb=" O ALA A1171 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N TYR I 54 " --> pdb=" O ILE A1175 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N TYR A1177 " --> pdb=" O CYS I 52 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N CYS I 52 " --> pdb=" O TYR A1177 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 1472 through 1475 Processing sheet with id=AB8, first strand: chain 'B' and resid 87 through 93 removed outlier: 4.933A pdb=" N PHE B 88 " --> pdb=" O THR B 129 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR B 129 " --> pdb=" O PHE B 88 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N GLN B 90 " --> pdb=" O ASP B 127 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ASP B 127 " --> pdb=" O GLN B 90 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N GLY B 150 " --> pdb=" O LEU B 124 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N VAL B 126 " --> pdb=" O PHE B 148 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N PHE B 148 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N ILE B 128 " --> pdb=" O LYS B 146 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N LYS B 146 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N LYS B 130 " --> pdb=" O HIS B 144 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N HIS B 144 " --> pdb=" O LYS B 130 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N VAL B 132 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N THR B 142 " --> pdb=" O VAL B 132 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 97 through 98 Processing sheet with id=AC1, first strand: chain 'B' and resid 185 through 187 Processing sheet with id=AC2, first strand: chain 'B' and resid 391 through 394 Processing sheet with id=AC3, first strand: chain 'B' and resid 206 through 208 removed outlier: 3.558A pdb=" N TYR B 217 " --> pdb=" O MET B 239 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE B 235 " --> pdb=" O CYS B 221 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 531 through 532 Processing sheet with id=AC5, first strand: chain 'B' and resid 531 through 532 Processing sheet with id=AC6, first strand: chain 'B' and resid 551 through 552 removed outlier: 5.547A pdb=" N TRP B 573 " --> pdb=" O VAL B 569 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL B 569 " --> pdb=" O TRP B 573 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY B 575 " --> pdb=" O ILE B 567 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N LYS B 566 " --> pdb=" O ILE B 612 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N ILE B 614 " --> pdb=" O LYS B 566 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N PHE B 568 " --> pdb=" O ILE B 614 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 748 through 751 removed outlier: 3.588A pdb=" N SER B 808 " --> pdb=" O ARG B 927 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N PHE B 918 " --> pdb=" O VAL B 909 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL B 909 " --> pdb=" O PHE B 918 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N LYS B 920 " --> pdb=" O VAL B 907 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL B 907 " --> pdb=" O LYS B 920 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ARG B 922 " --> pdb=" O ASP B 905 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N TYR L 17 " --> pdb=" O ASN L 26 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 759 through 760 Processing sheet with id=AC9, first strand: chain 'B' and resid 1025 through 1026 removed outlier: 7.153A pdb=" N VAL B 794 " --> pdb=" O GLY B 946 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N GLN B 948 " --> pdb=" O VAL B 794 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N MET B 796 " --> pdb=" O GLN B 948 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N PHE B1042 " --> pdb=" O ILE B 782 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 827 through 829 Processing sheet with id=AD2, first strand: chain 'B' and resid 865 through 867 removed outlier: 6.790A pdb=" N THR B 894 " --> pdb=" O ILE B 866 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 1113 through 1119 Processing sheet with id=AD4, first strand: chain 'B' and resid 1127 through 1129 Processing sheet with id=AD5, first strand: chain 'C' and resid 8 through 14 removed outlier: 6.465A pdb=" N LYS C 20 " --> pdb=" O THR C 12 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LEU C 14 " --> pdb=" O ASN C 18 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N ASN C 18 " --> pdb=" O LEU C 14 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLY C 181 " --> pdb=" O GLU C 234 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 44 through 55 removed outlier: 5.165A pdb=" N ILE C 45 " --> pdb=" O GLY C 168 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N GLY C 168 " --> pdb=" O ILE C 45 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ILE C 47 " --> pdb=" O LYS C 166 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LYS C 166 " --> pdb=" O ILE C 47 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ARG C 160 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ASN C 55 " --> pdb=" O GLU C 158 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N GLU C 158 " --> pdb=" O ASN C 55 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 113 through 116 removed outlier: 6.421A pdb=" N ARG C 113 " --> pdb=" O LYS C 152 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LYS C 152 " --> pdb=" O ARG C 113 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N VAL C 115 " --> pdb=" O ILE C 150 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 26 through 27 removed outlier: 4.518A pdb=" N ALA E 63 " --> pdb=" O LEU E 27 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N GLN E 71 " --> pdb=" O ARG E 101 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEU E 103 " --> pdb=" O GLN E 71 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N PHE E 73 " --> pdb=" O LEU E 103 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N VAL E 105 " --> pdb=" O PHE E 73 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N PHE E 75 " --> pdb=" O VAL E 105 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU E 128 " --> pdb=" O ALA E 102 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 147 through 150 Processing sheet with id=AE1, first strand: chain 'F' and resid 56 through 57 Processing sheet with id=AE2, first strand: chain 'I' and resid 25 through 29 Processing sheet with id=AE3, first strand: chain 'I' and resid 80 through 81 Processing sheet with id=AE4, first strand: chain 'K' and resid 19 through 23 Processing sheet with id=AE5, first strand: chain 'D' and resid 30 through 31 removed outlier: 6.056A pdb=" N LYS G 73 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N ILE G 51 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 8.651A pdb=" N ILE G 75 " --> pdb=" O THR G 49 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N THR G 49 " --> pdb=" O ILE G 75 " (cutoff:3.500A) removed outlier: 8.416A pdb=" N PHE G 77 " --> pdb=" O ALA G 47 " (cutoff:3.500A) removed outlier: 9.777A pdb=" N ALA G 47 " --> pdb=" O PHE G 77 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 30 through 31 Processing sheet with id=AE7, first strand: chain 'G' and resid 83 through 92 removed outlier: 6.612A pdb=" N PHE G 98 " --> pdb=" O THR G 90 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N VAL G 92 " --> pdb=" O GLY G 96 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N GLY G 96 " --> pdb=" O VAL G 92 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N SER G 105 " --> pdb=" O ALA G 159 " (cutoff:3.500A) removed outlier: 7.969A pdb=" N GLY G 161 " --> pdb=" O SER G 105 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N PHE G 107 " --> pdb=" O GLY G 161 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ASP G 156 " --> pdb=" O VAL G 152 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N VAL G 152 " --> pdb=" O ASP G 156 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N PHE G 158 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N THR G 150 " --> pdb=" O PHE G 158 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ILE G 160 " --> pdb=" O VAL G 148 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE G 147 " --> pdb=" O GLU G 83 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU G 83 " --> pdb=" O ILE G 147 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'G' and resid 118 through 120 Processing sheet with id=AE9, first strand: chain 'M' and resid 242 through 243 removed outlier: 7.269A pdb=" N LEU M 341 " --> pdb=" O ILE M 364 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE M 364 " --> pdb=" O LEU M 341 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ASP M 343 " --> pdb=" O TYR M 362 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'M' and resid 272 through 275 removed outlier: 10.068A pdb=" N GLN M 272 " --> pdb=" O ASP M 454 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N ILE M 456 " --> pdb=" O GLN M 272 " (cutoff:3.500A) removed outlier: 9.574A pdb=" N ASP M 455 " --> pdb=" O PRO M 444 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'M' and resid 494 through 501 removed outlier: 7.284A pdb=" N VAL M 491 " --> pdb=" O PRO M 497 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLY M 487 " --> pdb=" O ILE M 501 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE M 514 " --> pdb=" O GLN M 529 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N GLN M 529 " --> pdb=" O ILE M 514 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N GLU M 516 " --> pdb=" O MET M 527 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Y' and resid 22 through 24 Processing sheet with id=AF4, first strand: chain 'Y' and resid 83 through 90 removed outlier: 7.116A pdb=" N GLY Y 59 " --> pdb=" O VAL Y 87 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N VAL Y 89 " --> pdb=" O PHE Y 57 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N PHE Y 57 " --> pdb=" O VAL Y 89 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE Y 60 " --> pdb=" O ALA Z 217 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER Z 214 " --> pdb=" O GLU Z 228 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN Z 253 " --> pdb=" O THR Z 181 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Z' and resid 352 through 355 removed outlier: 3.995A pdb=" N PHE Z 358 " --> pdb=" O ASP Z 355 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N TYR Z 366 " --> pdb=" O PHE Z 373 " (cutoff:3.500A) removed outlier: 8.018A pdb=" N THR Z 302 " --> pdb=" O VAL Z 296 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N VAL Z 296 " --> pdb=" O THR Z 302 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N SER Z 304 " --> pdb=" O ASP Z 294 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Z' and resid 452 through 454 Processing sheet with id=AF7, first strand: chain 'Z' and resid 477 through 479 removed outlier: 5.843A pdb=" N ILE Z 492 " --> pdb=" O PHE Z 503 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N PHE Z 503 " --> pdb=" O ILE Z 492 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG Z 494 " --> pdb=" O ILE Z 501 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'Z' and resid 567 through 571 removed outlier: 7.064A pdb=" N THR Z 557 " --> pdb=" O LEU Z 553 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU Z 553 " --> pdb=" O THR Z 557 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N GLN Z 559 " --> pdb=" O VAL Z 551 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'Z' and resid 585 through 587 Processing sheet with id=AG1, first strand: chain 'Z' and resid 635 through 639 removed outlier: 6.382A pdb=" N HIS Z 625 " --> pdb=" O ILE Z 614 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N ILE Z 614 " --> pdb=" O HIS Z 625 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'Z' and resid 742 through 746 removed outlier: 6.954A pdb=" N THR Z 731 " --> pdb=" O ALA Z 727 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N ALA Z 727 " --> pdb=" O THR Z 731 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ARG Z 733 " --> pdb=" O LYS Z 725 " (cutoff:3.500A) 1479 hydrogen bonds defined for protein. 4101 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 95 hydrogen bonds 190 hydrogen bond angles 0 basepair planarities 39 basepair parallelities 71 stacking parallelities Total time for adding SS restraints: 21.97 Time building geometry restraints manager: 18.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 7727 1.33 - 1.45: 10049 1.45 - 1.57: 22871 1.57 - 1.70: 183 1.70 - 1.82: 379 Bond restraints: 41209 Sorted by residual: bond pdb=" CA ILE Z 450 " pdb=" C ILE Z 450 " ideal model delta sigma weight residual 1.522 1.447 0.075 1.16e-02 7.43e+03 4.17e+01 bond pdb=" CA THR Z 449 " pdb=" C THR Z 449 " ideal model delta sigma weight residual 1.530 1.459 0.071 1.17e-02 7.31e+03 3.66e+01 bond pdb=" N ILE Z 450 " pdb=" CA ILE Z 450 " ideal model delta sigma weight residual 1.458 1.401 0.057 1.20e-02 6.94e+03 2.28e+01 bond pdb=" CA LYS Z 447 " pdb=" C LYS Z 447 " ideal model delta sigma weight residual 1.524 1.465 0.059 1.29e-02 6.01e+03 2.08e+01 bond pdb=" CA ILE Z 448 " pdb=" C ILE Z 448 " ideal model delta sigma weight residual 1.524 1.467 0.057 1.30e-02 5.92e+03 1.92e+01 ... (remaining 41204 not shown) Histogram of bond angle deviations from ideal: 94.20 - 102.28: 267 102.28 - 110.35: 10041 110.35 - 118.42: 22460 118.42 - 126.50: 22497 126.50 - 134.57: 776 Bond angle restraints: 56041 Sorted by residual: angle pdb=" N THR Z 449 " pdb=" CA THR Z 449 " pdb=" C THR Z 449 " ideal model delta sigma weight residual 111.28 94.46 16.82 1.35e+00 5.49e-01 1.55e+02 angle pdb=" C LYS M 449 " pdb=" N PRO M 450 " pdb=" CA PRO M 450 " ideal model delta sigma weight residual 120.21 131.07 -10.86 9.60e-01 1.09e+00 1.28e+02 angle pdb=" N ILE Z 450 " pdb=" CA ILE Z 450 " pdb=" C ILE Z 450 " ideal model delta sigma weight residual 109.21 94.20 15.01 1.36e+00 5.41e-01 1.22e+02 angle pdb=" N GLY Z 423 " pdb=" CA GLY Z 423 " pdb=" C GLY Z 423 " ideal model delta sigma weight residual 114.69 126.96 -12.27 1.19e+00 7.06e-01 1.06e+02 angle pdb=" N LYS Z 447 " pdb=" CA LYS Z 447 " pdb=" C LYS Z 447 " ideal model delta sigma weight residual 109.15 96.49 12.66 1.44e+00 4.82e-01 7.73e+01 ... (remaining 56036 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.49: 24272 35.49 - 70.98: 722 70.98 - 106.48: 45 106.48 - 141.97: 2 141.97 - 177.46: 4 Dihedral angle restraints: 25045 sinusoidal: 11097 harmonic: 13948 Sorted by residual: dihedral pdb=" C5' G P 32 " pdb=" C4' G P 32 " pdb=" C3' G P 32 " pdb=" O3' G P 32 " ideal model delta sinusoidal sigma weight residual 82.00 152.95 -70.95 1 8.00e+00 1.56e-02 1.01e+02 dihedral pdb=" O4' G P 32 " pdb=" C4' G P 32 " pdb=" C3' G P 32 " pdb=" C2' G P 32 " ideal model delta sinusoidal sigma weight residual -35.00 31.51 -66.51 1 8.00e+00 1.56e-02 9.02e+01 dihedral pdb=" CB CYS A 111 " pdb=" SG CYS A 111 " pdb=" SG CYS A 114 " pdb=" CB CYS A 114 " ideal model delta sinusoidal sigma weight residual 93.00 165.89 -72.89 1 1.00e+01 1.00e-02 6.78e+01 ... (remaining 25042 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 6162 0.134 - 0.268: 92 0.268 - 0.401: 7 0.401 - 0.535: 1 0.535 - 0.669: 4 Chirality restraints: 6266 Sorted by residual: chirality pdb=" C3' G P 36 " pdb=" C4' G P 36 " pdb=" O3' G P 36 " pdb=" C2' G P 36 " both_signs ideal model delta sigma weight residual False -2.74 -2.08 -0.67 2.00e-01 2.50e+01 1.12e+01 chirality pdb=" CA TYR M 362 " pdb=" N TYR M 362 " pdb=" C TYR M 362 " pdb=" CB TYR M 362 " both_signs ideal model delta sigma weight residual False 2.51 1.89 0.62 2.00e-01 2.50e+01 9.72e+00 chirality pdb=" CA ASN M 324 " pdb=" N ASN M 324 " pdb=" C ASN M 324 " pdb=" CB ASN M 324 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.53e+00 ... (remaining 6263 not shown) Planarity restraints: 6931 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP G 120 " -0.090 5.00e-02 4.00e+02 1.32e-01 2.78e+01 pdb=" N PRO G 121 " 0.228 5.00e-02 4.00e+02 pdb=" CA PRO G 121 " -0.068 5.00e-02 4.00e+02 pdb=" CD PRO G 121 " -0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE Z 450 " 0.018 2.00e-02 2.50e+03 3.58e-02 1.28e+01 pdb=" C ILE Z 450 " -0.062 2.00e-02 2.50e+03 pdb=" O ILE Z 450 " 0.023 2.00e-02 2.50e+03 pdb=" N MET Z 451 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG H 81 " 0.043 5.00e-02 4.00e+02 6.36e-02 6.47e+00 pdb=" N PRO H 82 " -0.110 5.00e-02 4.00e+02 pdb=" CA PRO H 82 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO H 82 " 0.036 5.00e-02 4.00e+02 ... (remaining 6928 not shown) Histogram of nonbonded interaction distances: 0.35 - 1.26: 29 1.26 - 2.17: 139 2.17 - 3.08: 27939 3.08 - 3.99: 109464 3.99 - 4.90: 200943 Warning: very small nonbonded interaction distances. Nonbonded interactions: 338514 Sorted by model distance: nonbonded pdb=" O PRO M 461 " pdb=" N ASN M 465 " model vdw 0.346 2.520 nonbonded pdb=" O LEU Z 506 " pdb=" CB VAL Z 630 " model vdw 0.513 3.470 nonbonded pdb=" O LYS M 282 " pdb=" CZ PHE M 561 " model vdw 0.668 3.340 nonbonded pdb=" CD1 LEU M 425 " pdb=" CD LYS M 555 " model vdw 0.688 3.860 nonbonded pdb=" CD GLN B 72 " pdb=" CE2 TYR Z 203 " model vdw 0.696 3.570 ... (remaining 338509 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=0.65 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.530 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 8.160 Check model and map are aligned: 0.600 Set scattering table: 0.370 Process input model: 127.740 Find NCS groups from input model: 1.040 Set up NCS constraints: 0.150 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:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 142.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7335 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 : 0.005 0.080 41209 Z= 0.315 Angle : 0.811 16.818 56041 Z= 0.476 Chirality : 0.054 0.669 6266 Planarity : 0.005 0.132 6931 Dihedral : 15.397 177.461 16018 Min Nonbonded Distance : 0.346 Molprobity Statistics. All-atom Clashscore : 18.76 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.09 % Favored : 94.85 % Rotamer: Outliers : 0.43 % Allowed : 1.23 % Favored : 98.35 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -1.14 (0.12), residues: 4739 helix: 0.03 (0.14), residues: 1451 sheet: -0.94 (0.19), residues: 687 loop : -1.13 (0.12), residues: 2601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 99 HIS 0.007 0.001 HIS Z 737 PHE 0.032 0.002 PHE Z 558 TYR 0.033 0.002 TYR B 752 ARG 0.011 0.001 ARG D 70 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 377 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 359 time to evaluate : 5.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 565 MET cc_start: 0.8574 (mmm) cc_final: 0.8251 (mmm) REVERT: I 29 ASP cc_start: 0.8671 (t0) cc_final: 0.8457 (t0) REVERT: L 41 TYR cc_start: 0.8257 (t80) cc_final: 0.8031 (t80) REVERT: G 29 LYS cc_start: 0.9316 (tptm) cc_final: 0.8756 (tppt) REVERT: G 104 MET cc_start: 0.6399 (tmm) cc_final: 0.5830 (ttp) REVERT: M 276 MET cc_start: -0.0382 (ttm) cc_final: -0.0810 (ttp) outliers start: 18 outliers final: 1 residues processed: 375 average time/residue: 0.5170 time to fit residues: 321.5746 Evaluate side-chains 235 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 234 time to evaluate : 5.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 441 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 406 optimal weight: 30.0000 chunk 364 optimal weight: 5.9990 chunk 202 optimal weight: 7.9990 chunk 124 optimal weight: 9.9990 chunk 245 optimal weight: 9.9990 chunk 194 optimal weight: 0.9980 chunk 377 optimal weight: 0.9990 chunk 145 optimal weight: 0.6980 chunk 229 optimal weight: 6.9990 chunk 280 optimal weight: 0.7980 chunk 436 optimal weight: 8.9990 overall best weight: 1.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 289 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 432 HIS ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1299 GLN B 52 GLN ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 593 GLN ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 842 HIS B 980 HIS B1117 HIS ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 91 GLN G 111 HIS ** M 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 ASN Y 12 HIS Z 534 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 moved from start: 0.1509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 41209 Z= 0.225 Angle : 0.666 10.680 56041 Z= 0.347 Chirality : 0.045 0.233 6266 Planarity : 0.005 0.078 6931 Dihedral : 15.539 179.752 6327 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.19 % Favored : 94.75 % Rotamer: Outliers : 0.92 % Allowed : 7.23 % Favored : 91.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -0.70 (0.12), residues: 4739 helix: 0.50 (0.14), residues: 1457 sheet: -0.62 (0.19), residues: 683 loop : -0.95 (0.12), residues: 2599 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 99 HIS 0.014 0.001 HIS M 393 PHE 0.050 0.002 PHE M 561 TYR 0.047 0.002 TYR Z 203 ARG 0.008 0.001 ARG M 564 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 284 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 245 time to evaluate : 4.731 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8717 (tpp) cc_final: 0.8464 (tpp) REVERT: A 340 LYS cc_start: 0.9132 (ttmm) cc_final: 0.8876 (ttmm) REVERT: A 1228 MET cc_start: 0.8084 (mmm) cc_final: 0.7694 (mmp) REVERT: B 764 MET cc_start: 0.7505 (mtt) cc_final: 0.7260 (mtt) REVERT: L 44 MET cc_start: 0.8359 (tpp) cc_final: 0.8142 (tpp) REVERT: G 164 MET cc_start: 0.7489 (mpp) cc_final: 0.7102 (mmt) REVERT: Z 508 MET cc_start: 0.7607 (ttm) cc_final: 0.7203 (mmp) outliers start: 39 outliers final: 20 residues processed: 268 average time/residue: 0.5555 time to fit residues: 255.7362 Evaluate side-chains 243 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 223 time to evaluate : 3.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 1427 LEU Chi-restraints excluded: chain A residue 1437 ASP Chi-restraints excluded: chain B residue 550 MET Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 80 ASP Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain M residue 298 THR Chi-restraints excluded: chain M residue 312 MET Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 463 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 242 optimal weight: 9.9990 chunk 135 optimal weight: 6.9990 chunk 363 optimal weight: 20.0000 chunk 297 optimal weight: 8.9990 chunk 120 optimal weight: 8.9990 chunk 437 optimal weight: 10.0000 chunk 472 optimal weight: 10.0000 chunk 389 optimal weight: 0.0870 chunk 433 optimal weight: 9.9990 chunk 149 optimal weight: 0.8980 chunk 351 optimal weight: 0.9990 overall best weight: 3.5964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 884 ASN A1042 ASN A1263 ASN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 23 HIS ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 HIS ** M 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 737 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7493 moved from start: 0.2073 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 41209 Z= 0.277 Angle : 0.623 11.523 56041 Z= 0.323 Chirality : 0.044 0.195 6266 Planarity : 0.004 0.056 6931 Dihedral : 15.291 178.437 6325 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.47 % Favored : 94.49 % Rotamer: Outliers : 1.35 % Allowed : 9.30 % Favored : 89.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.12), residues: 4739 helix: 0.81 (0.14), residues: 1472 sheet: -0.63 (0.19), residues: 709 loop : -0.82 (0.12), residues: 2558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 27 HIS 0.012 0.001 HIS M 393 PHE 0.024 0.002 PHE G 98 TYR 0.025 0.001 TYR Z 203 ARG 0.005 0.000 ARG M 528 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 283 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 226 time to evaluate : 4.779 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8767 (tpp) cc_final: 0.8560 (tpp) REVERT: A 1228 MET cc_start: 0.8212 (mmm) cc_final: 0.7791 (mmp) REVERT: B 403 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8953 (tt) REVERT: B 407 MET cc_start: 0.8067 (mtp) cc_final: 0.7853 (mtp) REVERT: M 276 MET cc_start: -0.0974 (OUTLIER) cc_final: -0.1414 (ptp) REVERT: M 437 MET cc_start: 0.2153 (tmm) cc_final: 0.0246 (tpp) REVERT: Z 451 MET cc_start: 0.8885 (mmm) cc_final: 0.8442 (mmm) REVERT: Z 508 MET cc_start: 0.7511 (ttm) cc_final: 0.6947 (mmp) outliers start: 57 outliers final: 27 residues processed: 262 average time/residue: 0.5080 time to fit residues: 223.7688 Evaluate side-chains 239 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 210 time to evaluate : 4.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 865 ILE Chi-restraints excluded: chain A residue 1437 ASP Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 594 MET Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 43 ASP Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 115 THR Chi-restraints excluded: chain K residue 13 PHE Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain M residue 276 MET Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 558 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 432 optimal weight: 50.0000 chunk 328 optimal weight: 6.9990 chunk 227 optimal weight: 8.9990 chunk 48 optimal weight: 0.9980 chunk 208 optimal weight: 0.1980 chunk 293 optimal weight: 9.9990 chunk 439 optimal weight: 30.0000 chunk 464 optimal weight: 5.9990 chunk 229 optimal weight: 8.9990 chunk 416 optimal weight: 8.9990 chunk 125 optimal weight: 20.0000 overall best weight: 4.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 507 GLN ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN A 739 ASN ** A1194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1060 HIS ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 592 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7550 moved from start: 0.2629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 41209 Z= 0.325 Angle : 0.630 14.007 56041 Z= 0.325 Chirality : 0.044 0.204 6266 Planarity : 0.004 0.049 6931 Dihedral : 15.150 176.851 6325 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 14.90 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.63 % Favored : 94.32 % Rotamer: Outliers : 1.84 % Allowed : 10.34 % Favored : 87.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.12), residues: 4739 helix: 0.98 (0.14), residues: 1478 sheet: -0.69 (0.18), residues: 712 loop : -0.73 (0.12), residues: 2549 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 27 HIS 0.011 0.001 HIS M 393 PHE 0.018 0.002 PHE A 113 TYR 0.020 0.002 TYR B 388 ARG 0.004 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 291 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 213 time to evaluate : 5.037 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8713 (tpp) cc_final: 0.8464 (tpp) REVERT: B 403 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8966 (tt) REVERT: B 692 THR cc_start: 0.9448 (OUTLIER) cc_final: 0.9198 (p) REVERT: B 1158 LEU cc_start: 0.9578 (OUTLIER) cc_final: 0.8674 (tt) REVERT: G 16 ARG cc_start: 0.8096 (ptm-80) cc_final: 0.7704 (ptm-80) REVERT: M 276 MET cc_start: -0.1079 (ttm) cc_final: -0.1776 (ptp) REVERT: Z 474 MET cc_start: 0.8673 (OUTLIER) cc_final: 0.8355 (mmp) REVERT: Z 508 MET cc_start: 0.7383 (ttm) cc_final: 0.6761 (mmp) REVERT: Z 563 MET cc_start: 0.5680 (ppp) cc_final: 0.5276 (mtt) outliers start: 78 outliers final: 41 residues processed: 275 average time/residue: 0.5186 time to fit residues: 243.3948 Evaluate side-chains 246 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 201 time to evaluate : 5.251 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 1344 MET Chi-restraints excluded: chain A residue 1428 MET Chi-restraints excluded: chain A residue 1437 ASP Chi-restraints excluded: chain B residue 18 THR Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 152 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1158 LEU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 65 ASN Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 185 ILE Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 115 THR Chi-restraints excluded: chain K residue 9 SER Chi-restraints excluded: chain K residue 13 PHE Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain G residue 91 GLN Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 387 optimal weight: 6.9990 chunk 263 optimal weight: 1.9990 chunk 6 optimal weight: 10.0000 chunk 346 optimal weight: 0.0370 chunk 191 optimal weight: 2.9990 chunk 396 optimal weight: 40.0000 chunk 321 optimal weight: 8.9990 chunk 0 optimal weight: 30.0000 chunk 237 optimal weight: 0.8980 chunk 417 optimal weight: 20.0000 chunk 117 optimal weight: 8.9990 overall best weight: 2.5864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1303 GLN ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.2787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 41209 Z= 0.219 Angle : 0.590 13.188 56041 Z= 0.303 Chirality : 0.043 0.192 6266 Planarity : 0.004 0.049 6931 Dihedral : 15.066 176.728 6325 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 14.15 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.32 % Favored : 94.64 % Rotamer: Outliers : 1.89 % Allowed : 10.98 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.12), residues: 4739 helix: 1.04 (0.14), residues: 1478 sheet: -0.61 (0.18), residues: 716 loop : -0.67 (0.13), residues: 2545 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 27 HIS 0.010 0.001 HIS M 393 PHE 0.019 0.001 PHE A 113 TYR 0.015 0.001 TYR M 494 ARG 0.003 0.000 ARG B 721 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 208 time to evaluate : 4.666 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8635 (tpp) cc_final: 0.8413 (tpp) REVERT: A 317 MET cc_start: 0.8485 (tmm) cc_final: 0.8261 (tmm) REVERT: B 403 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8914 (tt) REVERT: B 1158 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9247 (tt) REVERT: F 80 MET cc_start: 0.7885 (mmp) cc_final: 0.7662 (mmm) REVERT: L 44 MET cc_start: 0.8566 (mmt) cc_final: 0.8306 (mmm) REVERT: G 16 ARG cc_start: 0.8062 (ptm-80) cc_final: 0.7782 (ptm-80) REVERT: M 437 MET cc_start: 0.2617 (tmm) cc_final: -0.0334 (tpp) REVERT: Z 254 MET cc_start: 0.6582 (ppp) cc_final: 0.6369 (ppp) REVERT: Z 508 MET cc_start: 0.7554 (ttm) cc_final: 0.6972 (mmp) REVERT: Z 563 MET cc_start: 0.5677 (ppp) cc_final: 0.5314 (mtt) outliers start: 80 outliers final: 43 residues processed: 270 average time/residue: 0.5043 time to fit residues: 231.9207 Evaluate side-chains 245 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 200 time to evaluate : 4.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 355 MET Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 501 MET Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 757 GLN Chi-restraints excluded: chain A residue 1382 LEU Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 152 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 594 MET Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 1158 LEU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 115 THR Chi-restraints excluded: chain K residue 9 SER Chi-restraints excluded: chain K residue 13 PHE Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 312 MET Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 553 VAL Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 156 optimal weight: 7.9990 chunk 418 optimal weight: 20.0000 chunk 91 optimal weight: 0.6980 chunk 272 optimal weight: 6.9990 chunk 114 optimal weight: 0.8980 chunk 465 optimal weight: 5.9990 chunk 386 optimal weight: 20.0000 chunk 215 optimal weight: 0.4980 chunk 38 optimal weight: 4.9990 chunk 153 optimal weight: 5.9990 chunk 244 optimal weight: 0.9980 overall best weight: 1.6182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1299 GLN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 95 GLN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 465 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.2952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 41209 Z= 0.179 Angle : 0.577 13.799 56041 Z= 0.295 Chirality : 0.043 0.174 6266 Planarity : 0.003 0.047 6931 Dihedral : 14.933 176.662 6325 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 13.68 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.32 % Favored : 94.64 % Rotamer: Outliers : 1.63 % Allowed : 11.90 % Favored : 86.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.12), residues: 4739 helix: 1.16 (0.14), residues: 1473 sheet: -0.54 (0.18), residues: 723 loop : -0.58 (0.13), residues: 2543 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 49 HIS 0.009 0.001 HIS M 393 PHE 0.016 0.001 PHE A 113 TYR 0.016 0.001 TYR M 494 ARG 0.003 0.000 ARG B 255 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 202 time to evaluate : 4.547 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8559 (tpp) cc_final: 0.8353 (tpp) REVERT: A 317 MET cc_start: 0.8450 (tmm) cc_final: 0.8231 (tmm) REVERT: A 343 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8938 (pp) REVERT: A 1228 MET cc_start: 0.8170 (mmm) cc_final: 0.7912 (mmm) REVERT: A 1344 MET cc_start: 0.7907 (OUTLIER) cc_final: 0.7650 (tpt) REVERT: B 508 MET cc_start: 0.8476 (mmm) cc_final: 0.8117 (mmm) REVERT: B 692 THR cc_start: 0.9373 (OUTLIER) cc_final: 0.9149 (p) REVERT: M 437 MET cc_start: 0.2082 (tmm) cc_final: -0.0031 (tpp) REVERT: Z 254 MET cc_start: 0.6765 (ppp) cc_final: 0.6535 (ppp) REVERT: Z 508 MET cc_start: 0.7555 (ttm) cc_final: 0.6992 (mmp) REVERT: Z 563 MET cc_start: 0.5563 (ppp) cc_final: 0.5255 (mtt) outliers start: 69 outliers final: 37 residues processed: 254 average time/residue: 0.5076 time to fit residues: 220.6252 Evaluate side-chains 233 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 193 time to evaluate : 4.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 757 GLN Chi-restraints excluded: chain A residue 1344 MET Chi-restraints excluded: chain A residue 1382 LEU Chi-restraints excluded: chain A residue 1428 MET Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 239 MET Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1161 GLU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain J residue 55 LEU Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 448 optimal weight: 4.9990 chunk 52 optimal weight: 0.9980 chunk 265 optimal weight: 1.9990 chunk 339 optimal weight: 3.9990 chunk 263 optimal weight: 0.8980 chunk 391 optimal weight: 40.0000 chunk 259 optimal weight: 5.9990 chunk 463 optimal weight: 30.0000 chunk 290 optimal weight: 8.9990 chunk 282 optimal weight: 6.9990 chunk 214 optimal weight: 9.9990 overall best weight: 2.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 790 GLN A1299 GLN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 26 ASN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 35 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7525 moved from start: 0.3130 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 41209 Z= 0.218 Angle : 0.590 15.495 56041 Z= 0.300 Chirality : 0.043 0.175 6266 Planarity : 0.003 0.047 6931 Dihedral : 14.774 176.627 6325 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 13.96 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.42 % Favored : 94.53 % Rotamer: Outliers : 1.63 % Allowed : 12.21 % Favored : 86.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.12), residues: 4739 helix: 1.21 (0.14), residues: 1470 sheet: -0.60 (0.18), residues: 739 loop : -0.55 (0.13), residues: 2530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 49 HIS 0.009 0.001 HIS M 393 PHE 0.016 0.001 PHE A 113 TYR 0.017 0.001 TYR L 41 ARG 0.012 0.000 ARG G 16 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 198 time to evaluate : 4.609 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 MET cc_start: 0.8579 (tpp) cc_final: 0.8374 (tpp) REVERT: A 1228 MET cc_start: 0.8153 (mmm) cc_final: 0.7840 (mmm) REVERT: B 133 ILE cc_start: 0.5805 (OUTLIER) cc_final: 0.5603 (tp) REVERT: B 692 THR cc_start: 0.9414 (OUTLIER) cc_final: 0.9174 (p) REVERT: B 1161 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.8180 (mp0) REVERT: F 57 MET cc_start: 0.8798 (tmm) cc_final: 0.8539 (ttp) REVERT: L 15 MET cc_start: 0.7776 (ppp) cc_final: 0.7549 (ppp) REVERT: M 276 MET cc_start: -0.0082 (ttm) cc_final: -0.0648 (ptp) REVERT: M 437 MET cc_start: 0.1864 (tmm) cc_final: -0.0903 (tpp) REVERT: Z 508 MET cc_start: 0.7567 (ttm) cc_final: 0.7036 (mmp) REVERT: Z 563 MET cc_start: 0.5358 (ppp) cc_final: 0.5156 (mtt) outliers start: 69 outliers final: 46 residues processed: 253 average time/residue: 0.5068 time to fit residues: 219.1324 Evaluate side-chains 239 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 190 time to evaluate : 4.717 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 VAL Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 872 MET Chi-restraints excluded: chain A residue 1382 LEU Chi-restraints excluded: chain A residue 1428 MET Chi-restraints excluded: chain B residue 18 THR Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 133 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 594 MET Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 809 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1161 GLU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 65 ASN Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 185 ILE Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain J residue 55 LEU Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 135 GLN Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 558 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 286 optimal weight: 7.9990 chunk 185 optimal weight: 0.9990 chunk 276 optimal weight: 5.9990 chunk 139 optimal weight: 1.9990 chunk 91 optimal weight: 0.7980 chunk 89 optimal weight: 3.9990 chunk 294 optimal weight: 3.9990 chunk 315 optimal weight: 8.9990 chunk 229 optimal weight: 6.9990 chunk 43 optimal weight: 1.9990 chunk 364 optimal weight: 6.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1299 GLN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 26 ASN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.3266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 41209 Z= 0.188 Angle : 0.581 13.102 56041 Z= 0.295 Chirality : 0.042 0.189 6266 Planarity : 0.003 0.046 6931 Dihedral : 14.686 176.604 6325 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 13.94 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.21 % Favored : 94.75 % Rotamer: Outliers : 1.58 % Allowed : 12.30 % Favored : 86.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.01 (0.12), residues: 4739 helix: 1.26 (0.14), residues: 1462 sheet: -0.57 (0.18), residues: 755 loop : -0.53 (0.13), residues: 2522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 49 HIS 0.008 0.001 HIS M 393 PHE 0.049 0.001 PHE D 26 TYR 0.015 0.001 TYR M 494 ARG 0.004 0.000 ARG L 31 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 199 time to evaluate : 5.093 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1228 MET cc_start: 0.8164 (mmm) cc_final: 0.7890 (mmm) REVERT: A 1344 MET cc_start: 0.7918 (tpt) cc_final: 0.7673 (tpt) REVERT: B 677 MET cc_start: 0.8430 (mmm) cc_final: 0.8207 (tpp) REVERT: B 692 THR cc_start: 0.9380 (OUTLIER) cc_final: 0.9152 (p) REVERT: F 57 MET cc_start: 0.8845 (tmm) cc_final: 0.8625 (ttp) REVERT: G 164 MET cc_start: 0.7712 (mpp) cc_final: 0.7180 (mmt) REVERT: M 276 MET cc_start: 0.0264 (ttm) cc_final: -0.0251 (ptm) REVERT: M 312 MET cc_start: -0.0795 (mtm) cc_final: -0.1225 (mtm) REVERT: M 437 MET cc_start: 0.1861 (tmm) cc_final: -0.0538 (tpp) REVERT: Z 235 VAL cc_start: 0.6901 (t) cc_final: 0.6309 (p) REVERT: Z 508 MET cc_start: 0.7553 (ttm) cc_final: 0.7096 (mmp) REVERT: Z 563 MET cc_start: 0.5381 (ppp) cc_final: 0.5097 (mtt) outliers start: 67 outliers final: 51 residues processed: 250 average time/residue: 0.5181 time to fit residues: 221.0044 Evaluate side-chains 246 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 194 time to evaluate : 4.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 VAL Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 446 VAL Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 757 GLN Chi-restraints excluded: chain A residue 1382 LEU Chi-restraints excluded: chain A residue 1428 MET Chi-restraints excluded: chain B residue 18 THR Chi-restraints excluded: chain B residue 99 TRP Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 152 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 594 MET Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1161 GLU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 65 ASN Chi-restraints excluded: chain E residue 95 GLN Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 185 ILE Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain J residue 55 LEU Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 135 GLN Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 421 optimal weight: 20.0000 chunk 444 optimal weight: 9.9990 chunk 405 optimal weight: 30.0000 chunk 432 optimal weight: 50.0000 chunk 260 optimal weight: 0.6980 chunk 188 optimal weight: 9.9990 chunk 339 optimal weight: 5.9990 chunk 132 optimal weight: 6.9990 chunk 390 optimal weight: 40.0000 chunk 408 optimal weight: 2.9990 chunk 430 optimal weight: 10.0000 overall best weight: 5.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1299 GLN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1332 GLN ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 197 GLN ** B 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 642 GLN ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 906 GLN B1145 GLN ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 26 ASN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7588 moved from start: 0.3502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 41209 Z= 0.354 Angle : 0.656 17.051 56041 Z= 0.332 Chirality : 0.044 0.176 6266 Planarity : 0.004 0.044 6931 Dihedral : 14.699 176.897 6325 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 16.23 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.87 % Favored : 94.09 % Rotamer: Outliers : 1.53 % Allowed : 12.68 % Favored : 85.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.13), residues: 4739 helix: 1.24 (0.14), residues: 1470 sheet: -0.66 (0.18), residues: 763 loop : -0.54 (0.13), residues: 2506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 27 HIS 0.009 0.001 HIS M 393 PHE 0.036 0.002 PHE D 26 TYR 0.019 0.002 TYR B 388 ARG 0.004 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 194 time to evaluate : 5.253 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1228 MET cc_start: 0.8264 (mmm) cc_final: 0.7967 (mmm) REVERT: B 692 THR cc_start: 0.9504 (OUTLIER) cc_final: 0.9194 (p) REVERT: F 57 MET cc_start: 0.8906 (tmm) cc_final: 0.8568 (ttp) REVERT: L 44 MET cc_start: 0.8503 (mmt) cc_final: 0.8219 (mmt) REVERT: G 164 MET cc_start: 0.7824 (mpp) cc_final: 0.7127 (mmt) REVERT: M 276 MET cc_start: 0.0368 (ttm) cc_final: 0.0122 (ptm) REVERT: M 312 MET cc_start: -0.1310 (mtm) cc_final: -0.1746 (mtm) REVERT: M 437 MET cc_start: 0.2182 (tmm) cc_final: -0.0336 (tpp) REVERT: M 564 ARG cc_start: 0.6933 (OUTLIER) cc_final: 0.6302 (mmp80) REVERT: Z 508 MET cc_start: 0.7528 (ttm) cc_final: 0.7115 (mmp) REVERT: Z 563 MET cc_start: 0.5241 (ppp) cc_final: 0.5029 (mtt) outliers start: 65 outliers final: 51 residues processed: 248 average time/residue: 0.5047 time to fit residues: 213.2528 Evaluate side-chains 240 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 187 time to evaluate : 4.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 VAL Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 446 VAL Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 757 GLN Chi-restraints excluded: chain A residue 1344 MET Chi-restraints excluded: chain A residue 1382 LEU Chi-restraints excluded: chain A residue 1439 LEU Chi-restraints excluded: chain B residue 18 THR Chi-restraints excluded: chain B residue 99 TRP Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 152 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 750 VAL Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1161 GLU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 65 ASN Chi-restraints excluded: chain E residue 95 GLN Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 185 ILE Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain J residue 55 LEU Chi-restraints excluded: chain L residue 26 ASN Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain M residue 564 ARG Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 283 optimal weight: 1.9990 chunk 456 optimal weight: 40.0000 chunk 278 optimal weight: 7.9990 chunk 216 optimal weight: 0.9990 chunk 317 optimal weight: 6.9990 chunk 479 optimal weight: 20.0000 chunk 441 optimal weight: 0.0010 chunk 381 optimal weight: 5.9990 chunk 39 optimal weight: 0.0170 chunk 294 optimal weight: 4.9990 chunk 233 optimal weight: 3.9990 overall best weight: 1.4030 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 606 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1082 HIS A1194 ASN A1299 GLN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 26 ASN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7519 moved from start: 0.3529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 41209 Z= 0.176 Angle : 0.609 16.473 56041 Z= 0.306 Chirality : 0.043 0.194 6266 Planarity : 0.003 0.045 6931 Dihedral : 14.651 176.585 6325 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 14.14 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.40 % Favored : 94.56 % Rotamer: Outliers : 1.39 % Allowed : 12.80 % Favored : 85.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.01 (0.13), residues: 4739 helix: 1.24 (0.14), residues: 1465 sheet: -0.54 (0.18), residues: 741 loop : -0.51 (0.13), residues: 2533 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C 49 HIS 0.008 0.001 HIS M 393 PHE 0.040 0.001 PHE D 26 TYR 0.019 0.001 TYR E 26 ARG 0.005 0.000 ARG L 31 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 193 time to evaluate : 4.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1228 MET cc_start: 0.8220 (mmm) cc_final: 0.7944 (mmm) REVERT: A 1344 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7701 (tpt) REVERT: B 692 THR cc_start: 0.9427 (OUTLIER) cc_final: 0.9175 (p) REVERT: B 744 MET cc_start: 0.8722 (tpp) cc_final: 0.8445 (mmm) REVERT: M 276 MET cc_start: 0.0379 (ttm) cc_final: 0.0099 (ptm) REVERT: M 312 MET cc_start: -0.1138 (mtm) cc_final: -0.1602 (mtm) REVERT: M 437 MET cc_start: 0.1863 (tmm) cc_final: -0.0552 (tpp) REVERT: M 564 ARG cc_start: 0.6905 (OUTLIER) cc_final: 0.6221 (mmp80) REVERT: Z 508 MET cc_start: 0.7599 (ttm) cc_final: 0.7269 (mmp) outliers start: 59 outliers final: 51 residues processed: 244 average time/residue: 0.5306 time to fit residues: 220.2264 Evaluate side-chains 242 residues out of total 4255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 188 time to evaluate : 4.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 VAL Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 114 CYS Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 446 VAL Chi-restraints excluded: chain A residue 484 LEU Chi-restraints excluded: chain A residue 502 ASN Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 732 THR Chi-restraints excluded: chain A residue 757 GLN Chi-restraints excluded: chain A residue 1344 MET Chi-restraints excluded: chain A residue 1439 LEU Chi-restraints excluded: chain B residue 18 THR Chi-restraints excluded: chain B residue 99 TRP Chi-restraints excluded: chain B residue 127 ASP Chi-restraints excluded: chain B residue 152 ILE Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 603 MET Chi-restraints excluded: chain B residue 687 VAL Chi-restraints excluded: chain B residue 692 THR Chi-restraints excluded: chain B residue 759 VAL Chi-restraints excluded: chain B residue 1149 VAL Chi-restraints excluded: chain B residue 1161 GLU Chi-restraints excluded: chain B residue 1171 MET Chi-restraints excluded: chain C residue 214 ASP Chi-restraints excluded: chain C residue 254 LYS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 65 ASN Chi-restraints excluded: chain E residue 95 GLN Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 185 ILE Chi-restraints excluded: chain E residue 190 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain F residue 54 THR Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 133 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain J residue 55 LEU Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 135 GLN Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 316 ASP Chi-restraints excluded: chain M residue 332 ASP Chi-restraints excluded: chain M residue 334 ARG Chi-restraints excluded: chain M residue 558 LEU Chi-restraints excluded: chain M residue 564 ARG Chi-restraints excluded: chain Z residue 474 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 481 random chunks: chunk 303 optimal weight: 1.9990 chunk 406 optimal weight: 8.9990 chunk 116 optimal weight: 3.9990 chunk 351 optimal weight: 0.7980 chunk 56 optimal weight: 0.9980 chunk 106 optimal weight: 2.9990 chunk 382 optimal weight: 10.0000 chunk 159 optimal weight: 0.0770 chunk 392 optimal weight: 0.6980 chunk 48 optimal weight: 0.0070 chunk 70 optimal weight: 0.8980 overall best weight: 0.4956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN ** A1303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 525 ASN ** B 725 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 26 ASN ** D 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.064539 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2889 r_free = 0.2889 target = 0.040674 restraints weight = 223664.164| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 61)----------------| | r_work = 0.2918 r_free = 0.2918 target = 0.040625 restraints weight = 114969.712| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 17)----------------| | r_work = 0.2940 r_free = 0.2940 target = 0.041126 restraints weight = 72802.810| |-----------------------------------------------------------------------------| r_work (final): 0.2859 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2859 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2859 r_free = 0.2859 target_work(ls_wunit_k1) = 0.038 | | occupancies: max = 1.00 min = 0.65 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2859 r_free = 0.2859 target_work(ls_wunit_k1) = 0.038 | | occupancies: max = 1.00 min = 0.98 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2859 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.3630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 41209 Z= 0.152 Angle : 0.595 15.413 56041 Z= 0.298 Chirality : 0.043 0.179 6266 Planarity : 0.003 0.045 6931 Dihedral : 14.512 176.596 6325 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 13.27 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.19 % Favored : 94.77 % Rotamer: Outliers : 1.28 % Allowed : 13.15 % Favored : 85.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.45 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.07 (0.13), residues: 4739 helix: 1.27 (0.14), residues: 1458 sheet: -0.44 (0.18), residues: 747 loop : -0.47 (0.13), residues: 2534 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 49 HIS 0.008 0.001 HIS M 393 PHE 0.037 0.001 PHE D 26 TYR 0.020 0.001 TYR E 26 ARG 0.005 0.000 ARG L 31 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6726.98 seconds wall clock time: 132 minutes 14.11 seconds (7934.11 seconds total)