Starting phenix.real_space_refine on Wed Feb 21 15:51:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.09 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8a43_15135/02_2024/8a43_15135.pdb" } resolution = 4.09 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= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 215 5.16 5 C 19760 2.51 5 N 5412 2.21 5 O 5722 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 23": "OE1" <-> "OE2" Residue "A ASP 70": "OD1" <-> "OD2" Residue "A TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 94": "OD1" <-> "OD2" Residue "A GLU 128": "OE1" <-> "OE2" Residue "A TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 147": "OE1" <-> "OE2" Residue "A ASP 151": "OD1" <-> "OD2" Residue "A GLU 156": "OE1" <-> "OE2" Residue "A GLU 160": "OE1" <-> "OE2" Residue "A GLU 162": "OE1" <-> "OE2" Residue "A TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 218": "OE1" <-> "OE2" Residue "A PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 298": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 300": "OD1" <-> "OD2" Residue "A PHE 301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 317": "OD1" <-> "OD2" Residue "A ASP 334": "OD1" <-> "OD2" Residue "A PHE 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 403": "OD1" <-> "OD2" Residue "A ASP 407": "OD1" <-> "OD2" Residue "A ASP 412": "OD1" <-> "OD2" Residue "A TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 438": "OD1" <-> "OD2" Residue "A TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 511": "OD1" <-> "OD2" Residue "A TYR 579": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 585": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 592": "OD1" <-> "OD2" Residue "A PHE 598": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 615": "OD1" <-> "OD2" Residue "A ARG 722": "NH1" <-> "NH2" Residue "A TYR 754": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 792": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 809": "OD1" <-> "OD2" Residue "A GLU 817": "OE1" <-> "OE2" Residue "A GLU 835": "OE1" <-> "OE2" Residue "A ARG 856": "NH1" <-> "NH2" Residue "A ASP 857": "OD1" <-> "OD2" Residue "A TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 891": "OE1" <-> "OE2" Residue "A TYR 941": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 946": "NH1" <-> "NH2" Residue "A PHE 955": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 973": "OE1" <-> "OE2" Residue "A TYR 1003": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1017": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1019": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1022": "OD1" <-> "OD2" Residue "A GLU 1045": "OE1" <-> "OE2" Residue "A PHE 1069": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1098": "OE1" <-> "OE2" Residue "A GLU 1130": "OE1" <-> "OE2" Residue "A TYR 1155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1169": "OD1" <-> "OD2" Residue "A GLU 1179": "OE1" <-> "OE2" Residue "A ARG 1202": "NH1" <-> "NH2" Residue "A PHE 1231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 1247": "NH1" <-> "NH2" Residue "A ARG 1277": "NH1" <-> "NH2" Residue "A TYR 1326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1499": "OE1" <-> "OE2" Residue "A ARG 1506": "NH1" <-> "NH2" Residue "A TYR 1515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1589": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 1619": "NH1" <-> "NH2" Residue "A ASP 1646": "OD1" <-> "OD2" Residue "A TYR 1647": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1713": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 162": "OE1" <-> "OE2" Residue "B PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 176": "OE1" <-> "OE2" Residue "B TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 216": "NH1" <-> "NH2" Residue "B GLU 217": "OE1" <-> "OE2" Residue "B PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 274": "OD1" <-> "OD2" Residue "B PHE 277": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 292": "OE1" <-> "OE2" Residue "B GLU 325": "OE1" <-> "OE2" Residue "B TYR 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 373": "OE1" <-> "OE2" Residue "B PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 506": "OE1" <-> "OE2" Residue "B PHE 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 543": "OD1" <-> "OD2" Residue "B PHE 611": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 647": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 652": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 662": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 687": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 723": "NH1" <-> "NH2" Residue "B TYR 727": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 730": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 748": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 754": "OE1" <-> "OE2" Residue "B GLU 765": "OE1" <-> "OE2" Residue "B PHE 778": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 809": "OD1" <-> "OD2" Residue "B PHE 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 826": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 828": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 840": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 850": "OD1" <-> "OD2" Residue "B ASP 881": "OD1" <-> "OD2" Residue "B PHE 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 962": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 964": "OE1" <-> "OE2" Residue "B TYR 971": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 973": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 977": "OE1" <-> "OE2" Residue "B TYR 999": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 1019": "OD1" <-> "OD2" Residue "B ASP 1063": "OD1" <-> "OD2" Residue "B ASP 1105": "OD1" <-> "OD2" Residue "B TYR 1118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1122": "OE1" <-> "OE2" Residue "C PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C ARG 120": "NH1" <-> "NH2" Residue "C PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 195": "OD1" <-> "OD2" Residue "C ASP 221": "OD1" <-> "OD2" Residue "C PHE 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 2": "OD1" <-> "OD2" Residue "E TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 55": "NH1" <-> "NH2" Residue "E PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 158": "OE1" <-> "OE2" Residue "E ARG 162": "NH1" <-> "NH2" Residue "E TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 61": "OE1" <-> "OE2" Residue "F ARG 64": "NH1" <-> "NH2" Residue "H ASP 11": "OD1" <-> "OD2" Residue "H ARG 24": "NH1" <-> "NH2" Residue "H TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 71": "OD1" <-> "OD2" Residue "H ARG 84": "NH1" <-> "NH2" Residue "H PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 51": "OE1" <-> "OE2" Residue "J TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 57": "OE1" <-> "OE2" Residue "J TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 87": "NH1" <-> "NH2" Residue "K ARG 98": "NH1" <-> "NH2" Residue "K ASP 120": "OD1" <-> "OD2" Residue "L TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 51": "NH1" <-> "NH2" Residue "L ASP 56": "OD1" <-> "OD2" Residue "N TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 45": "OE1" <-> "OE2" Residue "N ASP 65": "OD1" <-> "OD2" Residue "N TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 105": "OE1" <-> "OE2" Residue "N PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 33": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 91": "OE1" <-> "OE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 31109 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 12315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1549, 12315 Classifications: {'peptide': 1549} Link IDs: {'PCIS': 4, 'PTRANS': 74, 'TRANS': 1470} Chain breaks: 2 Chain: "B" Number of atoms: 8973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1131, 8973 Classifications: {'peptide': 1131} Link IDs: {'PTRANS': 65, 'TRANS': 1065} Chain: "C" Number of atoms: 2450 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2450 Classifications: {'peptide': 306} Link IDs: {'PTRANS': 16, 'TRANS': 289} Chain: "E" Number of atoms: 1715 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1715 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 11, 'TRANS': 197} Chain: "F" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 627 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 5, 'TRANS': 72} 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: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 355 Classifications: {'peptide': 47} Link IDs: {'PTRANS': 2, 'TRANS': 44} Chain: "J" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 524 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "K" Number of atoms: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 856 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 4, 'TRANS': 102} 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: "N" Number of atoms: 832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 832 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 4, 'TRANS': 100} Chain: "M" Number of atoms: 888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 888 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 18, 'TRANS': 103} Time building chain proxies: 15.39, per 1000 atoms: 0.49 Number of scatterers: 31109 At special positions: 0 Unit cell: (164.422, 161.405, 153.863, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 215 16.00 O 5722 8.00 N 5412 7.00 C 19760 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS B 855 " - pdb=" SG CYS B 866 " distance=2.03 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 39 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 12.28 Conformation dependent library (CDL) restraints added in 6.1 seconds 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7326 Finding SS restraints... Secondary structure from input PDB file: 126 helices and 36 sheets defined 34.8% alpha, 9.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.49 Creating SS restraints... Processing helix chain 'A' and resid 21 through 28 removed outlier: 4.015A pdb=" N LEU A 25 " --> pdb=" O SER A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 56 Processing helix chain 'A' and resid 92 through 102 Processing helix chain 'A' and resid 113 through 128 Processing helix chain 'A' and resid 132 through 138 Processing helix chain 'A' and resid 159 through 171 Processing helix chain 'A' and resid 181 through 201 removed outlier: 3.553A pdb=" N CYS A 185 " --> pdb=" O VAL A 181 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 236 removed outlier: 3.569A pdb=" N ARG A 233 " --> pdb=" O ALA A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 257 through 280 removed outlier: 6.735A pdb=" N PHE A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N PHE A 275 " --> pdb=" O ASN A 271 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N TYR A 278 " --> pdb=" O PHE A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 296 Processing helix chain 'A' and resid 323 through 346 Processing helix chain 'A' and resid 383 through 403 Processing helix chain 'A' and resid 426 through 431 Processing helix chain 'A' and resid 459 through 466 Processing helix chain 'A' and resid 476 through 487 removed outlier: 3.515A pdb=" N LEU A 480 " --> pdb=" O ASN A 476 " (cutoff:3.500A) Processing helix chain 'A' and resid 511 through 523 removed outlier: 4.448A pdb=" N LEU A 523 " --> pdb=" O ALA A 519 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 561 removed outlier: 3.667A pdb=" N ILE A 561 " --> pdb=" O ARG A 558 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 585 removed outlier: 3.801A pdb=" N LYS A 583 " --> pdb=" O ALA A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 601 through 610 Processing helix chain 'A' and resid 631 through 634 Processing helix chain 'A' and resid 635 through 642 Processing helix chain 'A' and resid 649 through 660 Processing helix chain 'A' and resid 683 through 696 removed outlier: 3.659A pdb=" N LEU A 691 " --> pdb=" O VAL A 687 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU A 692 " --> pdb=" O VAL A 688 " (cutoff:3.500A) Processing helix chain 'A' and resid 750 through 755 removed outlier: 4.332A pdb=" N TYR A 754 " --> pdb=" O ASP A 750 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 770 removed outlier: 3.553A pdb=" N TYR A 766 " --> pdb=" O VAL A 762 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLU A 767 " --> pdb=" O HIS A 763 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE A 768 " --> pdb=" O CYS A 764 " (cutoff:3.500A) Processing helix chain 'A' and resid 771 through 788 Processing helix chain 'A' and resid 807 through 817 removed outlier: 3.654A pdb=" N LYS A 811 " --> pdb=" O LYS A 807 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN A 813 " --> pdb=" O ASP A 809 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ARG A 814 " --> pdb=" O VAL A 810 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLU A 817 " --> pdb=" O GLN A 813 " (cutoff:3.500A) Processing helix chain 'A' and resid 819 through 821 No H-bonds generated for 'chain 'A' and resid 819 through 821' Processing helix chain 'A' and resid 822 through 832 removed outlier: 3.937A pdb=" N ALA A 826 " --> pdb=" O CYS A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 841 through 852 Processing helix chain 'A' and resid 855 through 870 Processing helix chain 'A' and resid 872 through 877 Processing helix chain 'A' and resid 894 through 899 removed outlier: 3.535A pdb=" N GLN A 899 " --> pdb=" O GLN A 895 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 914 removed outlier: 4.073A pdb=" N SER A 913 " --> pdb=" O THR A 909 " (cutoff:3.500A) Processing helix chain 'A' and resid 944 through 948 Processing helix chain 'A' and resid 962 through 993 removed outlier: 4.058A pdb=" N PHE A 966 " --> pdb=" O PRO A 962 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N CYS A 968 " --> pdb=" O PHE A 964 " (cutoff:3.500A) Processing helix chain 'A' and resid 1028 through 1033 removed outlier: 4.280A pdb=" N GLN A1033 " --> pdb=" O THR A1029 " (cutoff:3.500A) Processing helix chain 'A' and resid 1036 through 1041 removed outlier: 3.793A pdb=" N LEU A1040 " --> pdb=" O GLN A1036 " (cutoff:3.500A) Processing helix chain 'A' and resid 1043 through 1050 Processing helix chain 'A' and resid 1063 through 1079 removed outlier: 3.894A pdb=" N PHE A1069 " --> pdb=" O ALA A1065 " (cutoff:3.500A) Processing helix chain 'A' and resid 1089 through 1103 removed outlier: 4.555A pdb=" N GLU A1098 " --> pdb=" O GLN A1094 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA A1099 " --> pdb=" O LYS A1095 " (cutoff:3.500A) Processing helix chain 'A' and resid 1114 through 1127 removed outlier: 3.500A pdb=" N GLN A1118 " --> pdb=" O SER A1114 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLU A1119 " --> pdb=" O PRO A1115 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N MET A1120 " --> pdb=" O GLY A1116 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR A1125 " --> pdb=" O LEU A1121 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU A1126 " --> pdb=" O ARG A1122 " (cutoff:3.500A) Processing helix chain 'A' and resid 1128 through 1138 removed outlier: 3.643A pdb=" N ARG A1132 " --> pdb=" O ASP A1128 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LYS A1138 " --> pdb=" O LYS A1134 " (cutoff:3.500A) Processing helix chain 'A' and resid 1145 through 1150 Processing helix chain 'A' and resid 1160 through 1180 removed outlier: 4.201A pdb=" N LYS A1166 " --> pdb=" O THR A1162 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ALA A1176 " --> pdb=" O GLN A1172 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLN A1177 " --> pdb=" O GLU A1173 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS A1180 " --> pdb=" O ALA A1176 " (cutoff:3.500A) Processing helix chain 'A' and resid 1190 through 1204 removed outlier: 3.524A pdb=" N LEU A1204 " --> pdb=" O TRP A1200 " (cutoff:3.500A) Processing helix chain 'A' and resid 1210 through 1226 removed outlier: 3.662A pdb=" N LEU A1214 " --> pdb=" O ALA A1210 " (cutoff:3.500A) Proline residue: A1222 - end of helix Processing helix chain 'A' and resid 1243 through 1253 removed outlier: 3.808A pdb=" N ARG A1247 " --> pdb=" O LEU A1243 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU A1248 " --> pdb=" O GLY A1244 " (cutoff:3.500A) Processing helix chain 'A' and resid 1274 through 1285 removed outlier: 4.352A pdb=" N SER A1280 " --> pdb=" O LYS A1276 " (cutoff:3.500A) Processing helix chain 'A' and resid 1323 through 1332 removed outlier: 3.880A pdb=" N TYR A1327 " --> pdb=" O PRO A1323 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLN A1329 " --> pdb=" O ALA A1325 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLU A1330 " --> pdb=" O TYR A1326 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N CYS A1332 " --> pdb=" O GLN A1328 " (cutoff:3.500A) Processing helix chain 'A' and resid 1336 through 1362 removed outlier: 4.286A pdb=" N PHE A1347 " --> pdb=" O GLU A1343 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS A1348 " --> pdb=" O THR A1344 " (cutoff:3.500A) Processing helix chain 'A' and resid 1496 through 1509 Processing helix chain 'A' and resid 1539 through 1549 removed outlier: 4.632A pdb=" N VAL A1545 " --> pdb=" O SER A1541 " (cutoff:3.500A) Processing helix chain 'A' and resid 1584 through 1589 removed outlier: 3.744A pdb=" N LEU A1588 " --> pdb=" O ASN A1584 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE A1589 " --> pdb=" O LEU A1585 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1584 through 1589' Processing helix chain 'A' and resid 1606 through 1613 removed outlier: 3.559A pdb=" N ASN A1610 " --> pdb=" O HIS A1606 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR A1611 " --> pdb=" O ALA A1607 " (cutoff:3.500A) Processing helix chain 'A' and resid 1614 through 1631 removed outlier: 4.463A pdb=" N ARG A1619 " --> pdb=" O GLU A1615 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N VAL A1620 " --> pdb=" O ALA A1616 " (cutoff:3.500A) Processing helix chain 'A' and resid 1640 through 1649 removed outlier: 4.540A pdb=" N ASP A1646 " --> pdb=" O SER A1642 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR A1647 " --> pdb=" O LEU A1643 " (cutoff:3.500A) Processing helix chain 'A' and resid 1661 through 1665 Processing helix chain 'A' and resid 1667 through 1673 removed outlier: 4.108A pdb=" N GLN A1671 " --> pdb=" O SER A1667 " (cutoff:3.500A) Processing helix chain 'A' and resid 1676 through 1688 removed outlier: 3.879A pdb=" N PHE A1680 " --> pdb=" O THR A1676 " (cutoff:3.500A) Processing helix chain 'A' and resid 1695 through 1703 removed outlier: 3.735A pdb=" N GLY A1703 " --> pdb=" O CYS A1699 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 8 Processing helix chain 'B' and resid 33 through 38 Processing helix chain 'B' and resid 39 through 57 removed outlier: 3.956A pdb=" N VAL B 43 " --> pdb=" O THR B 39 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL B 50 " --> pdb=" O PHE B 46 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N HIS B 51 " --> pdb=" O ASN B 47 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU B 52 " --> pdb=" O TYR B 48 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LEU B 54 " --> pdb=" O VAL B 50 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N GLY B 55 " --> pdb=" O HIS B 51 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU B 56 " --> pdb=" O GLU B 52 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 106 removed outlier: 3.627A pdb=" N CYS B 103 " --> pdb=" O TYR B 99 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY B 105 " --> pdb=" O ALA B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 159 Processing helix chain 'B' and resid 196 through 200 removed outlier: 3.751A pdb=" N THR B 200 " --> pdb=" O LYS B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 Processing helix chain 'B' and resid 261 through 268 Processing helix chain 'B' and resid 277 through 289 Processing helix chain 'B' and resid 296 through 313 removed outlier: 5.377A pdb=" N VAL B 310 " --> pdb=" O GLU B 306 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N LYS B 311 " --> pdb=" O CYS B 307 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN B 313 " --> pdb=" O ARG B 309 " (cutoff:3.500A) Processing helix chain 'B' and resid 319 through 329 removed outlier: 3.777A pdb=" N ALA B 323 " --> pdb=" O PRO B 319 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA B 324 " --> pdb=" O ASN B 320 " (cutoff:3.500A) Processing helix chain 'B' and resid 333 through 337 removed outlier: 3.650A pdb=" N LEU B 336 " --> pdb=" O CYS B 333 " (cutoff:3.500A) Processing helix chain 'B' and resid 339 through 358 Processing helix chain 'B' and resid 376 through 406 removed outlier: 3.905A pdb=" N GLU B 390 " --> pdb=" O LYS B 386 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLY B 391 " --> pdb=" O GLU B 387 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N LYS B 403 " --> pdb=" O ALA B 399 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ALA B 404 " --> pdb=" O PHE B 400 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 420 Processing helix chain 'B' and resid 426 through 436 Processing helix chain 'B' and resid 462 through 469 Processing helix chain 'B' and resid 475 through 479 removed outlier: 3.532A pdb=" N PHE B 478 " --> pdb=" O GLY B 475 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA B 479 " --> pdb=" O ALA B 476 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 475 through 479' Processing helix chain 'B' and resid 483 through 487 removed outlier: 3.824A pdb=" N VAL B 486 " --> pdb=" O THR B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 529 through 536 Processing helix chain 'B' and resid 570 through 584 Processing helix chain 'B' and resid 637 through 640 removed outlier: 4.124A pdb=" N ILE B 640 " --> pdb=" O MET B 637 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 637 through 640' Processing helix chain 'B' and resid 647 through 651 Processing helix chain 'B' and resid 662 through 667 removed outlier: 3.932A pdb=" N LEU B 666 " --> pdb=" O PRO B 663 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU B 667 " --> pdb=" O HIS B 664 " (cutoff:3.500A) Processing helix chain 'B' and resid 669 through 673 Processing helix chain 'B' and resid 681 through 692 Processing helix chain 'B' and resid 693 through 695 No H-bonds generated for 'chain 'B' and resid 693 through 695' Processing helix chain 'B' and resid 724 through 728 Processing helix chain 'B' and resid 731 through 735 removed outlier: 3.523A pdb=" N ASN B 734 " --> pdb=" O ASP B 731 " (cutoff:3.500A) Processing helix chain 'B' and resid 761 through 766 Processing helix chain 'B' and resid 916 through 920 removed outlier: 4.055A pdb=" N GLY B 919 " --> pdb=" O ASN B 916 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N PHE B 920 " --> pdb=" O PRO B 917 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 916 through 920' Processing helix chain 'B' and resid 926 through 942 Processing helix chain 'B' and resid 957 through 970 removed outlier: 3.611A pdb=" N TYR B 961 " --> pdb=" O SER B 957 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET B 965 " --> pdb=" O TYR B 961 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LEU B 966 " --> pdb=" O PHE B 962 " (cutoff:3.500A) Processing helix chain 'B' and resid 1038 through 1049 removed outlier: 3.510A pdb=" N ARG B1042 " --> pdb=" O GLY B1038 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLY B1049 " --> pdb=" O LEU B1045 " (cutoff:3.500A) Processing helix chain 'B' and resid 1051 through 1058 Processing helix chain 'B' and resid 1113 through 1126 Processing helix chain 'C' and resid 41 through 47 Processing helix chain 'C' and resid 69 through 84 removed outlier: 3.596A pdb=" N ALA C 73 " --> pdb=" O ASP C 69 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ALA C 75 " --> pdb=" O ALA C 71 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N VAL C 84 " --> pdb=" O LEU C 80 " (cutoff:3.500A) Processing helix chain 'C' and resid 102 through 112 removed outlier: 3.678A pdb=" N GLY C 111 " --> pdb=" O ALA C 107 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LEU C 112 " --> pdb=" O HIS C 108 " (cutoff:3.500A) Processing helix chain 'C' and resid 118 through 122 removed outlier: 3.813A pdb=" N LEU C 121 " --> pdb=" O ASP C 118 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE C 122 " --> pdb=" O PRO C 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 118 through 122' Processing helix chain 'C' and resid 158 through 163 Processing helix chain 'C' and resid 180 through 185 Processing helix chain 'C' and resid 249 through 257 Processing helix chain 'C' and resid 317 through 344 removed outlier: 3.554A pdb=" N LEU C 321 " --> pdb=" O PRO C 317 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN C 344 " --> pdb=" O LEU C 340 " (cutoff:3.500A) Processing helix chain 'E' and resid 3 through 25 Processing helix chain 'E' and resid 29 through 34 removed outlier: 3.549A pdb=" N LEU E 33 " --> pdb=" O THR E 29 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 44 removed outlier: 4.013A pdb=" N ALA E 42 " --> pdb=" O GLU E 38 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLN E 43 " --> pdb=" O GLU E 39 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER E 44 " --> pdb=" O PHE E 40 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 98 removed outlier: 3.885A pdb=" N ILE E 87 " --> pdb=" O GLY E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 122 removed outlier: 3.539A pdb=" N ASP E 120 " --> pdb=" O GLN E 116 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N MET E 121 " --> pdb=" O SER E 117 " (cutoff:3.500A) Processing helix chain 'E' and resid 152 through 164 Processing helix chain 'E' and resid 177 through 184 removed outlier: 3.547A pdb=" N PHE E 183 " --> pdb=" O VAL E 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 75 Processing helix chain 'F' and resid 92 through 100 Processing helix chain 'F' and resid 119 through 123 Processing helix chain 'H' and resid 83 through 88 removed outlier: 3.518A pdb=" N ASP H 86 " --> pdb=" O SER H 83 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLN H 87 " --> pdb=" O ARG H 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 27 removed outlier: 4.508A pdb=" N ALA J 20 " --> pdb=" O ASN J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 30 through 38 removed outlier: 3.669A pdb=" N ALA J 34 " --> pdb=" O THR J 30 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 47 removed outlier: 3.752A pdb=" N ARG J 46 " --> pdb=" O ARG J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 63 removed outlier: 3.856A pdb=" N TYR J 62 " --> pdb=" O LEU J 59 " (cutoff:3.500A) Processing helix chain 'K' and resid 50 through 62 removed outlier: 4.770A pdb=" N ARG K 56 " --> pdb=" O GLY K 52 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N TYR K 57 " --> pdb=" O ASN K 53 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS K 61 " --> pdb=" O TYR K 57 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ASN K 62 " --> pdb=" O MET K 58 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 129 Processing helix chain 'N' and resid 35 through 39 removed outlier: 3.783A pdb=" N MET N 39 " --> pdb=" O PRO N 36 " (cutoff:3.500A) Processing helix chain 'N' and resid 80 through 84 Processing helix chain 'M' and resid 31 through 36 removed outlier: 3.513A pdb=" N LEU M 35 " --> pdb=" O SER M 31 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR M 36 " --> pdb=" O LEU M 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 31 through 36' Processing helix chain 'M' and resid 52 through 57 removed outlier: 3.974A pdb=" N CYS M 55 " --> pdb=" O ALA M 52 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 87 through 88 removed outlier: 3.815A pdb=" N VAL A 87 " --> pdb=" O LEU A 299 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 215 through 218 removed outlier: 3.829A pdb=" N LYS A 222 " --> pdb=" O GLU A 218 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 575 through 577 removed outlier: 8.518A pdb=" N LEU A 575 " --> pdb=" O ARG A 442 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL A 444 " --> pdb=" O LEU A 575 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N LEU A 577 " --> pdb=" O VAL A 444 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N CYS A 446 " --> pdb=" O LEU A 577 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 575 through 577 removed outlier: 8.518A pdb=" N LEU A 575 " --> pdb=" O ARG A 442 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL A 444 " --> pdb=" O LEU A 575 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N LEU A 577 " --> pdb=" O VAL A 444 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N CYS A 446 " --> pdb=" O LEU A 577 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA A 440 " --> pdb=" O ARG B1013 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ARG B1013 " --> pdb=" O ALA A 440 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG A 442 " --> pdb=" O GLN B1011 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLN B1011 " --> pdb=" O ARG A 442 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 455 through 458 removed outlier: 3.803A pdb=" N ARG A 567 " --> pdb=" O ILE A 456 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 467 through 468 removed outlier: 4.033A pdb=" N MET A 496 " --> pdb=" O CYS A 539 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 917 through 918 removed outlier: 3.976A pdb=" N GLY A 917 " --> pdb=" O VAL A 951 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL A 951 " --> pdb=" O GLY A 917 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'A' and resid 1265 through 1267 removed outlier: 4.202A pdb=" N VAL A1266 " --> pdb=" O LEU A1578 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1288 through 1289 removed outlier: 3.942A pdb=" N VAL A1288 " --> pdb=" O TYR A1554 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N TYR A1554 " --> pdb=" O VAL A1288 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'A' and resid 1294 through 1300 removed outlier: 3.557A pdb=" N LEU A1317 " --> pdb=" O VAL A1527 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N THR A1528 " --> pdb=" O ASP A1514 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 76 through 83 removed outlier: 3.715A pdb=" N THR B 76 " --> pdb=" O ASN B 119 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ASP B 117 " --> pdb=" O LEU B 78 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ALA B 80 " --> pdb=" O THR B 115 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B 115 " --> pdb=" O ALA B 80 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ILE B 82 " --> pdb=" O LYS B 113 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LYS B 113 " --> pdb=" O ILE B 82 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 170 through 172 removed outlier: 3.972A pdb=" N VAL B 178 " --> pdb=" O VAL B 455 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL B 455 " --> pdb=" O VAL B 178 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 182 through 185 removed outlier: 3.668A pdb=" N LEU B 182 " --> pdb=" O LEU B 375 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 191 through 192 Processing sheet with id=AB6, first strand: chain 'B' and resid 213 through 215 Processing sheet with id=AB7, first strand: chain 'B' and resid 235 through 239 removed outlier: 3.617A pdb=" N PHE B 238 " --> pdb=" O PHE B 245 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 554 through 557 removed outlier: 3.598A pdb=" N VAL B 556 " --> pdb=" O GLY B 564 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLY B 564 " --> pdb=" O VAL B 556 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 594 through 598 removed outlier: 4.089A pdb=" N GLU B 594 " --> pdb=" O PHE B 613 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE B 613 " --> pdb=" O GLU B 594 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY B 609 " --> pdb=" O ILE B 598 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 631 through 635 Processing sheet with id=AC2, first strand: chain 'B' and resid 710 through 714 removed outlier: 3.541A pdb=" N SER B 772 " --> pdb=" O ARG B 713 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS B 775 " --> pdb=" O MET B 871 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 893 through 897 removed outlier: 6.831A pdb=" N MET B 757 " --> pdb=" O SER B 894 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N LEU B 896 " --> pdb=" O MET B 757 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N VAL B 759 " --> pdb=" O LEU B 896 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE B 758 " --> pdb=" O LEU B 914 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 824 through 826 removed outlier: 6.813A pdb=" N MET B 839 " --> pdb=" O TYR B 825 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 883 through 884 Processing sheet with id=AC6, first strand: chain 'B' and resid 1066 through 1070 Processing sheet with id=AC7, first strand: chain 'C' and resid 52 through 55 removed outlier: 6.973A pdb=" N GLU C 62 " --> pdb=" O VAL C 54 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 86 through 89 Processing sheet with id=AC9, first strand: chain 'C' and resid 173 through 175 removed outlier: 3.725A pdb=" N LEU C 142 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU C 93 " --> pdb=" O LEU C 211 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 228 through 231 removed outlier: 6.762A pdb=" N GLU C 311 " --> pdb=" O ALA C 229 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 262 through 266 removed outlier: 3.504A pdb=" N ARG C 274 " --> pdb=" O GLU C 263 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'E' and resid 61 through 62 removed outlier: 4.301A pdb=" N LEU E 61 " --> pdb=" O MET E 72 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N ARG E 101 " --> pdb=" O GLN E 71 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N ALA E 102 " --> pdb=" O GLU E 128 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'E' and resid 81 through 82 removed outlier: 3.987A pdb=" N VAL E 82 " --> pdb=" O GLY E 109 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'E' and resid 148 through 150 removed outlier: 3.804A pdb=" N VAL E 149 " --> pdb=" O LYS E 192 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS E 192 " --> pdb=" O VAL E 149 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'H' and resid 90 through 92 removed outlier: 3.535A pdb=" N VAL H 59 " --> pdb=" O LEU H 144 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS H 55 " --> pdb=" O LEU H 148 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N PHE H 6 " --> pdb=" O ILE H 60 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N VAL H 12 " --> pdb=" O GLU H 31 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLU H 31 " --> pdb=" O VAL H 12 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP H 14 " --> pdb=" O HIS H 29 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N HIS H 29 " --> pdb=" O ASP H 14 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER H 26 " --> pdb=" O VAL H 43 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP H 38 " --> pdb=" O GLN H 126 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N LEU H 122 " --> pdb=" O ASP H 42 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N TYR H 115 " --> pdb=" O TYR H 97 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 27 through 30 removed outlier: 4.095A pdb=" N THR K 41 " --> pdb=" O VAL K 30 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N ASN K 81 " --> pdb=" O TYR K 70 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N TYR K 70 " --> pdb=" O ASN K 81 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ARG K 83 " --> pdb=" O CYS K 68 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N CYS K 68 " --> pdb=" O ARG K 83 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N GLN K 85 " --> pdb=" O GLU K 66 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'N' and resid 10 through 13 removed outlier: 5.989A pdb=" N ARG N 10 " --> pdb=" O MET N 99 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL N 101 " --> pdb=" O ARG N 10 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N GLN N 12 " --> pdb=" O VAL N 101 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N ASP N 103 " --> pdb=" O GLN N 12 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N ALA N 23 " --> pdb=" O GLU N 105 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 23 through 28 current: chain 'M' and resid 40 through 48 removed outlier: 3.637A pdb=" N GLY M 113 " --> pdb=" O LEU M 42 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER M 85 " --> pdb=" O THR M 114 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'N' and resid 42 through 45 removed outlier: 3.606A pdb=" N THR N 42 " --> pdb=" O ALA N 61 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN N 72 " --> pdb=" O ASN N 108 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ASN N 108 " --> pdb=" O ASN N 72 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N MET N 109 " --> pdb=" O LEU N 25 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N GLN N 27 " --> pdb=" O MET N 109 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N ALA N 23 " --> pdb=" O GLU N 105 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 98 through 105 current: chain 'M' and resid 106 through 107 935 hydrogen bonds defined for protein. 2643 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 11.99 Time building geometry restraints manager: 13.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 9035 1.33 - 1.45: 5362 1.45 - 1.57: 17041 1.57 - 1.70: 0 1.70 - 1.82: 337 Bond restraints: 31775 Sorted by residual: bond pdb=" C CYS B 498 " pdb=" N PRO B 499 " ideal model delta sigma weight residual 1.336 1.293 0.042 9.80e-03 1.04e+04 1.88e+01 bond pdb=" CB ILE B 746 " pdb=" CG2 ILE B 746 " ideal model delta sigma weight residual 1.521 1.439 0.082 3.30e-02 9.18e+02 6.15e+00 bond pdb=" CB ASN B 461 " pdb=" CG ASN B 461 " ideal model delta sigma weight residual 1.516 1.456 0.060 2.50e-02 1.60e+03 5.68e+00 bond pdb=" CA VAL B 722 " pdb=" CB VAL B 722 " ideal model delta sigma weight residual 1.537 1.510 0.027 1.17e-02 7.31e+03 5.20e+00 bond pdb=" CB PHE B 962 " pdb=" CG PHE B 962 " ideal model delta sigma weight residual 1.502 1.450 0.052 2.30e-02 1.89e+03 5.06e+00 ... (remaining 31770 not shown) Histogram of bond angle deviations from ideal: 98.17 - 105.38: 760 105.38 - 112.59: 16464 112.59 - 119.80: 10822 119.80 - 127.01: 14557 127.01 - 134.22: 354 Bond angle restraints: 42957 Sorted by residual: angle pdb=" N ARG B 802 " pdb=" CA ARG B 802 " pdb=" C ARG B 802 " ideal model delta sigma weight residual 113.88 102.75 11.13 1.23e+00 6.61e-01 8.18e+01 angle pdb=" N ILE A 802 " pdb=" CA ILE A 802 " pdb=" C ILE A 802 " ideal model delta sigma weight residual 113.71 108.48 5.23 9.50e-01 1.11e+00 3.03e+01 angle pdb=" C GLY B 811 " pdb=" N LEU B 812 " pdb=" CA LEU B 812 " ideal model delta sigma weight residual 123.56 113.07 10.49 1.98e+00 2.55e-01 2.80e+01 angle pdb=" C LEU J 55 " pdb=" N ILE J 56 " pdb=" CA ILE J 56 " ideal model delta sigma weight residual 121.71 115.66 6.05 1.20e+00 6.94e-01 2.54e+01 angle pdb=" N HIS A 995 " pdb=" CA HIS A 995 " pdb=" C HIS A 995 " ideal model delta sigma weight residual 108.19 114.69 -6.50 1.29e+00 6.01e-01 2.54e+01 ... (remaining 42952 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 16944 17.95 - 35.89: 2039 35.89 - 53.84: 334 53.84 - 71.78: 43 71.78 - 89.73: 25 Dihedral angle restraints: 19385 sinusoidal: 8020 harmonic: 11365 Sorted by residual: dihedral pdb=" CA LYS B 270 " pdb=" C LYS B 270 " pdb=" N GLY B 271 " pdb=" CA GLY B 271 " ideal model delta harmonic sigma weight residual -180.00 -127.78 -52.22 0 5.00e+00 4.00e-02 1.09e+02 dihedral pdb=" CA ARG A 310 " pdb=" C ARG A 310 " pdb=" N PRO A 311 " pdb=" CA PRO A 311 " ideal model delta harmonic sigma weight residual -180.00 -139.14 -40.86 0 5.00e+00 4.00e-02 6.68e+01 dihedral pdb=" CA SER M 136 " pdb=" C SER M 136 " pdb=" N PRO M 137 " pdb=" CA PRO M 137 " ideal model delta harmonic sigma weight residual 180.00 -141.04 -38.96 0 5.00e+00 4.00e-02 6.07e+01 ... (remaining 19382 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 3150 0.046 - 0.092: 1187 0.092 - 0.138: 353 0.138 - 0.184: 44 0.184 - 0.230: 6 Chirality restraints: 4740 Sorted by residual: chirality pdb=" CG LEU E 61 " pdb=" CB LEU E 61 " pdb=" CD1 LEU E 61 " pdb=" CD2 LEU E 61 " both_signs ideal model delta sigma weight residual False -2.59 -2.36 -0.23 2.00e-01 2.50e+01 1.32e+00 chirality pdb=" CB VAL B 623 " pdb=" CA VAL B 623 " pdb=" CG1 VAL B 623 " pdb=" CG2 VAL B 623 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.05e+00 chirality pdb=" CA CYS B 866 " pdb=" N CYS B 866 " pdb=" C CYS B 866 " pdb=" CB CYS B 866 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 9.64e-01 ... (remaining 4737 not shown) Planarity restraints: 5573 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG A 310 " 0.060 5.00e-02 4.00e+02 9.10e-02 1.32e+01 pdb=" N PRO A 311 " -0.157 5.00e-02 4.00e+02 pdb=" CA PRO A 311 " 0.048 5.00e-02 4.00e+02 pdb=" CD PRO A 311 " 0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA CYS I 23 " -0.014 2.00e-02 2.50e+03 2.83e-02 8.00e+00 pdb=" C CYS I 23 " 0.049 2.00e-02 2.50e+03 pdb=" O CYS I 23 " -0.018 2.00e-02 2.50e+03 pdb=" N GLY I 24 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU C 236 " -0.044 5.00e-02 4.00e+02 6.66e-02 7.09e+00 pdb=" N PRO C 237 " 0.115 5.00e-02 4.00e+02 pdb=" CA PRO C 237 " -0.035 5.00e-02 4.00e+02 pdb=" CD PRO C 237 " -0.036 5.00e-02 4.00e+02 ... (remaining 5570 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 532 2.60 - 3.18: 29436 3.18 - 3.75: 46347 3.75 - 4.33: 63287 4.33 - 4.90: 100570 Nonbonded interactions: 240172 Sorted by model distance: nonbonded pdb=" OE2 GLU B 162 " pdb=" OH TYR B 735 " model vdw 2.028 2.440 nonbonded pdb=" O GLY B 232 " pdb=" OG SER B 281 " model vdw 2.044 2.440 nonbonded pdb=" NZ LYS A 933 " pdb=" O MET B 642 " model vdw 2.076 2.520 nonbonded pdb=" O GLY A 545 " pdb=" OH TYR A 609 " model vdw 2.080 2.440 nonbonded pdb=" NH2 ARG C 109 " pdb=" O ILE J 3 " model vdw 2.100 2.520 ... (remaining 240167 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 3.350 Check model and map are aligned: 0.400 Set scattering table: 0.240 Process input model: 79.410 Find NCS groups from input model: 0.830 Set up NCS constraints: 0.110 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:2.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.010 Total: 87.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6705 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 : 0.008 0.082 31775 Z= 0.552 Angle : 1.012 11.125 42957 Z= 0.587 Chirality : 0.051 0.230 4740 Planarity : 0.006 0.091 5573 Dihedral : 15.370 89.731 12053 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 24.41 Ramachandran Plot: Outliers : 0.21 % Allowed : 15.16 % Favored : 84.64 % Rotamer: Outliers : 0.41 % Allowed : 10.84 % Favored : 88.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.30 % 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: -4.94 (0.11), residues: 3886 helix: -3.04 (0.11), residues: 1192 sheet: -2.63 (0.23), residues: 435 loop : -3.72 (0.11), residues: 2259 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 494 HIS 0.012 0.002 HIS B 213 PHE 0.026 0.003 PHE B 75 TYR 0.031 0.003 TYR C 233 ARG 0.016 0.001 ARG B 802 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 305 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 291 time to evaluate : 3.683 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 432 MET cc_start: 0.4361 (mmm) cc_final: 0.3794 (tmm) REVERT: A 594 MET cc_start: -0.3981 (mmp) cc_final: -0.4481 (mmp) REVERT: A 635 MET cc_start: 0.6359 (mtp) cc_final: 0.6151 (mtt) REVERT: A 751 LYS cc_start: 0.7394 (tmtt) cc_final: 0.7165 (tptt) REVERT: A 759 TYR cc_start: 0.4766 (t80) cc_final: 0.4498 (t80) REVERT: A 846 TRP cc_start: 0.3772 (t-100) cc_final: 0.3450 (t60) REVERT: A 969 MET cc_start: 0.7808 (mtp) cc_final: 0.7515 (mtm) REVERT: A 1259 ILE cc_start: 0.7662 (OUTLIER) cc_final: 0.7274 (mt) REVERT: A 1342 MET cc_start: 0.8096 (tmm) cc_final: 0.7632 (tmm) REVERT: A 1540 MET cc_start: 0.6599 (mmt) cc_final: 0.6247 (mmm) REVERT: B 193 MET cc_start: 0.8531 (ttm) cc_final: 0.8306 (ttp) REVERT: B 382 LEU cc_start: 0.7670 (OUTLIER) cc_final: 0.7129 (tt) REVERT: B 600 MET cc_start: 0.6059 (mtp) cc_final: 0.5546 (mtp) REVERT: B 637 MET cc_start: 0.8178 (tpp) cc_final: 0.7715 (tpp) REVERT: B 757 MET cc_start: 0.6666 (mtm) cc_final: 0.6248 (ptp) REVERT: B 965 MET cc_start: 0.7363 (ttm) cc_final: 0.6874 (tpp) REVERT: B 999 TYR cc_start: 0.8217 (OUTLIER) cc_final: 0.7982 (m-80) REVERT: F 57 MET cc_start: 0.7035 (tpt) cc_final: 0.6814 (tpp) REVERT: F 83 LEU cc_start: 0.4916 (pt) cc_final: 0.4563 (pp) REVERT: H 43 VAL cc_start: 0.8804 (t) cc_final: 0.8570 (m) REVERT: N 25 LEU cc_start: 0.7548 (mt) cc_final: 0.7273 (mt) REVERT: N 39 MET cc_start: 0.3098 (mtp) cc_final: 0.2182 (ttp) REVERT: N 92 LEU cc_start: 0.7986 (mt) cc_final: 0.7453 (mt) REVERT: M 43 TRP cc_start: 0.7419 (m100) cc_final: 0.7040 (m100) REVERT: M 50 ASP cc_start: 0.7452 (p0) cc_final: 0.7135 (p0) REVERT: M 60 HIS cc_start: 0.5672 (m-70) cc_final: 0.3952 (t70) REVERT: M 67 GLN cc_start: 0.3637 (tt0) cc_final: 0.3025 (mt0) REVERT: M 72 LYS cc_start: 0.6424 (mmtp) cc_final: 0.5614 (mmtm) REVERT: M 95 LEU cc_start: 0.6911 (mp) cc_final: 0.5763 (tp) outliers start: 14 outliers final: 4 residues processed: 304 average time/residue: 0.4719 time to fit residues: 223.3797 Evaluate side-chains 203 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 196 time to evaluate : 3.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 324 optimal weight: 0.9990 chunk 291 optimal weight: 4.9990 chunk 161 optimal weight: 2.9990 chunk 99 optimal weight: 4.9990 chunk 196 optimal weight: 4.9990 chunk 155 optimal weight: 4.9990 chunk 300 optimal weight: 9.9990 chunk 116 optimal weight: 2.9990 chunk 183 optimal weight: 4.9990 chunk 224 optimal weight: 2.9990 chunk 348 optimal weight: 5.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 73 ASN ** A 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 324 GLN ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 600 GLN A 652 HIS A 694 ASN A 704 ASN ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 918 GLN A 967 HIS ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1030 GLN A1043 ASN A1079 HIS A1081 ASN A1094 GLN A1111 ASN A1240 ASN A1295 GLN A1310 ASN A1313 GLN A1329 GLN ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1359 ASN ** A1526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1579 ASN ** A1665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1683 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 18 HIS B 59 GLN B 97 ASN ** B 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 329 ASN B 468 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 672 ASN ** B 787 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 889 GLN ** B 918 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1127 ASN C 59 ASN C 97 ASN C 151 HIS C 160 ASN C 305 HIS E 43 GLN E 98 ASN E 169 GLN H 133 HIS K 45 HIS K 81 ASN K 85 GLN K 101 ASN L 13 GLN L 26 ASN N 38 ASN ** N 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6595 moved from start: 0.1617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 31775 Z= 0.275 Angle : 0.751 11.412 42957 Z= 0.390 Chirality : 0.047 0.195 4740 Planarity : 0.006 0.091 5573 Dihedral : 6.698 47.923 4280 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 18.46 Ramachandran Plot: Outliers : 0.08 % Allowed : 10.83 % Favored : 89.09 % Rotamer: Outliers : 0.18 % Allowed : 7.07 % Favored : 92.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.19 % 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: -3.83 (0.12), residues: 3886 helix: -1.80 (0.13), residues: 1203 sheet: -2.34 (0.22), residues: 500 loop : -3.15 (0.12), residues: 2183 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 494 HIS 0.019 0.002 HIS A 541 PHE 0.020 0.002 PHE E 130 TYR 0.028 0.002 TYR E 90 ARG 0.008 0.001 ARG E 187 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 264 time to evaluate : 3.771 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: A 433 MET cc_start: 0.0921 (mmt) cc_final: -0.0758 (mtm) REVERT: A 671 LEU cc_start: 0.8557 (mt) cc_final: 0.8228 (mt) REVERT: A 751 LYS cc_start: 0.7485 (tmtt) cc_final: 0.7253 (tptt) REVERT: A 759 TYR cc_start: 0.4506 (t80) cc_final: 0.4116 (t80) REVERT: A 846 TRP cc_start: 0.3895 (t-100) cc_final: 0.3494 (t60) REVERT: A 860 MET cc_start: 0.7628 (tmm) cc_final: 0.6901 (tmm) REVERT: A 1498 MET cc_start: 0.6634 (mtt) cc_final: 0.6161 (mtt) REVERT: A 1540 MET cc_start: 0.6209 (mmt) cc_final: 0.5942 (mmm) REVERT: B 379 GLN cc_start: 0.7398 (tp-100) cc_final: 0.6731 (tm-30) REVERT: B 511 MET cc_start: 0.7835 (ttm) cc_final: 0.7526 (mtm) REVERT: B 600 MET cc_start: 0.6011 (mtp) cc_final: 0.5622 (mtp) REVERT: B 637 MET cc_start: 0.8026 (tpp) cc_final: 0.7338 (tpp) REVERT: B 753 MET cc_start: 0.4267 (tpt) cc_final: 0.3201 (tpt) REVERT: B 757 MET cc_start: 0.6471 (mtm) cc_final: 0.5877 (ptp) REVERT: B 924 MET cc_start: 0.4830 (mmt) cc_final: 0.4493 (mmt) REVERT: B 965 MET cc_start: 0.6818 (ttm) cc_final: 0.6335 (ttm) REVERT: E 151 MET cc_start: 0.7070 (mtp) cc_final: 0.6842 (ttm) REVERT: F 57 MET cc_start: 0.6835 (tpt) cc_final: 0.6465 (tpp) REVERT: F 75 MET cc_start: 0.1988 (mtm) cc_final: 0.1749 (mtm) REVERT: H 37 MET cc_start: 0.7432 (mmp) cc_final: 0.6819 (mmp) REVERT: H 122 LEU cc_start: 0.6536 (tt) cc_final: 0.6031 (tt) REVERT: K 60 MET cc_start: 0.7420 (tmm) cc_final: 0.7135 (tmm) REVERT: N 25 LEU cc_start: 0.7460 (mt) cc_final: 0.7227 (mt) REVERT: N 39 MET cc_start: 0.2923 (mtp) cc_final: 0.1952 (ttp) REVERT: N 92 LEU cc_start: 0.8147 (mt) cc_final: 0.7883 (mt) REVERT: M 60 HIS cc_start: 0.5421 (m-70) cc_final: 0.4017 (t70) REVERT: M 95 LEU cc_start: 0.6711 (mp) cc_final: 0.5857 (tp) outliers start: 6 outliers final: 1 residues processed: 269 average time/residue: 0.4224 time to fit residues: 185.4318 Evaluate side-chains 206 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 205 time to evaluate : 3.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 193 optimal weight: 8.9990 chunk 108 optimal weight: 10.0000 chunk 290 optimal weight: 0.8980 chunk 237 optimal weight: 2.9990 chunk 96 optimal weight: 20.0000 chunk 349 optimal weight: 9.9990 chunk 377 optimal weight: 0.3980 chunk 311 optimal weight: 1.9990 chunk 346 optimal weight: 0.7980 chunk 119 optimal weight: 10.0000 chunk 280 optimal weight: 6.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 143 ASN A 177 GLN A 322 ASN A 395 GLN ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 911 GLN ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1295 GLN ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1359 ASN ** A1665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1683 GLN B 227 HIS ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 512 ASN ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 715 GLN B 889 GLN ** B 916 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 918 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 ASN C 102 GLN K 38 HIS N 38 ASN ** N 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6509 moved from start: 0.2372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 31775 Z= 0.193 Angle : 0.669 10.011 42957 Z= 0.343 Chirality : 0.045 0.182 4740 Planarity : 0.005 0.092 5573 Dihedral : 6.020 40.445 4280 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 13.92 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.96 % Favored : 90.99 % Rotamer: Outliers : 0.06 % Allowed : 4.94 % Favored : 95.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.14 % 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: -3.01 (0.13), residues: 3886 helix: -0.91 (0.14), residues: 1193 sheet: -2.04 (0.22), residues: 514 loop : -2.73 (0.12), residues: 2179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 494 HIS 0.011 0.001 HIS A 541 PHE 0.026 0.001 PHE B 259 TYR 0.027 0.002 TYR E 90 ARG 0.010 0.000 ARG B 241 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 274 time to evaluate : 3.645 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: A 433 MET cc_start: 0.0650 (mmt) cc_final: -0.0536 (mtt) REVERT: A 846 TRP cc_start: 0.3754 (t-100) cc_final: 0.3442 (t60) REVERT: A 860 MET cc_start: 0.7645 (tmm) cc_final: 0.7048 (tmm) REVERT: A 892 ASN cc_start: 0.5295 (t0) cc_final: 0.4488 (m-40) REVERT: A 1263 MET cc_start: 0.7064 (ttt) cc_final: 0.6525 (ttm) REVERT: A 1498 MET cc_start: 0.6570 (mtt) cc_final: 0.6360 (mtt) REVERT: A 1534 MET cc_start: 0.6211 (mpp) cc_final: 0.5896 (mpp) REVERT: A 1540 MET cc_start: 0.6431 (mmt) cc_final: 0.6140 (mmm) REVERT: B 474 ARG cc_start: 0.8351 (mtt90) cc_final: 0.8007 (mtt90) REVERT: B 511 MET cc_start: 0.7779 (ttm) cc_final: 0.7453 (mtm) REVERT: B 600 MET cc_start: 0.6012 (mtp) cc_final: 0.5564 (mtp) REVERT: B 604 PRO cc_start: 0.8376 (Cg_exo) cc_final: 0.8035 (Cg_endo) REVERT: B 753 MET cc_start: 0.3612 (tpt) cc_final: 0.3123 (tpt) REVERT: B 965 MET cc_start: 0.6871 (ttm) cc_final: 0.6233 (tpp) REVERT: E 18 MET cc_start: 0.8487 (ttm) cc_final: 0.8279 (ttp) REVERT: E 151 MET cc_start: 0.7091 (mtp) cc_final: 0.6790 (ttm) REVERT: F 57 MET cc_start: 0.6489 (tpt) cc_final: 0.6194 (tpp) REVERT: F 64 ARG cc_start: 0.5567 (tpp80) cc_final: 0.4800 (ttp80) REVERT: F 75 MET cc_start: 0.2208 (mtm) cc_final: 0.1973 (mtm) REVERT: H 37 MET cc_start: 0.7486 (mmp) cc_final: 0.7243 (mmp) REVERT: K 60 MET cc_start: 0.7129 (tmm) cc_final: 0.6902 (tmm) REVERT: N 39 MET cc_start: 0.2494 (mtp) cc_final: 0.1999 (ttp) REVERT: N 92 LEU cc_start: 0.8056 (mt) cc_final: 0.7816 (mt) REVERT: M 60 HIS cc_start: 0.5531 (m-70) cc_final: 0.3992 (t70) REVERT: M 95 LEU cc_start: 0.6767 (mp) cc_final: 0.5963 (tp) outliers start: 2 outliers final: 2 residues processed: 276 average time/residue: 0.4471 time to fit residues: 198.6625 Evaluate side-chains 200 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 198 time to evaluate : 3.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 345 optimal weight: 9.9990 chunk 262 optimal weight: 30.0000 chunk 181 optimal weight: 8.9990 chunk 38 optimal weight: 40.0000 chunk 166 optimal weight: 6.9990 chunk 234 optimal weight: 6.9990 chunk 350 optimal weight: 4.9990 chunk 371 optimal weight: 7.9990 chunk 183 optimal weight: 1.9990 chunk 332 optimal weight: 9.9990 chunk 100 optimal weight: 3.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 13 GLN ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 995 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1016 GLN A1030 GLN ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 227 HIS ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 688 GLN ** B 916 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 918 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1024 GLN ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 GLN N 38 ASN ** N 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6615 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.054 31775 Z= 0.370 Angle : 0.754 10.058 42957 Z= 0.387 Chirality : 0.047 0.210 4740 Planarity : 0.006 0.094 5573 Dihedral : 6.241 47.242 4280 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 17.69 Ramachandran Plot: Outliers : 0.08 % Allowed : 11.61 % Favored : 88.32 % Rotamer: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.19 % 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: -2.96 (0.13), residues: 3886 helix: -0.87 (0.15), residues: 1190 sheet: -1.98 (0.22), residues: 498 loop : -2.70 (0.12), residues: 2198 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 494 HIS 0.009 0.002 HIS B 213 PHE 0.026 0.002 PHE B 259 TYR 0.025 0.002 TYR B 550 ARG 0.006 0.001 ARG N 55 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 241 time to evaluate : 4.265 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: A 433 MET cc_start: -0.0042 (mmt) cc_final: -0.0990 (mtt) REVERT: A 671 LEU cc_start: 0.8562 (mt) cc_final: 0.8281 (mt) REVERT: A 860 MET cc_start: 0.7801 (tmm) cc_final: 0.7144 (tmm) REVERT: A 1498 MET cc_start: 0.6673 (mtt) cc_final: 0.6432 (mtt) REVERT: A 1540 MET cc_start: 0.6130 (mmt) cc_final: 0.5896 (mmm) REVERT: B 369 LEU cc_start: 0.8784 (tp) cc_final: 0.8581 (tt) REVERT: B 511 MET cc_start: 0.7886 (ttm) cc_final: 0.7578 (mtm) REVERT: B 600 MET cc_start: 0.5838 (mtp) cc_final: 0.5379 (mtp) REVERT: B 637 MET cc_start: 0.8126 (tpp) cc_final: 0.7402 (tpp) REVERT: B 753 MET cc_start: 0.3689 (tpt) cc_final: 0.2922 (tpt) REVERT: B 965 MET cc_start: 0.7090 (ttm) cc_final: 0.6512 (tpp) REVERT: F 57 MET cc_start: 0.6737 (tpt) cc_final: 0.6492 (tpp) REVERT: F 64 ARG cc_start: 0.5241 (tpp80) cc_final: 0.4569 (ttp80) REVERT: H 37 MET cc_start: 0.7531 (mmp) cc_final: 0.7171 (mmp) REVERT: J 1 MET cc_start: 0.8784 (ttt) cc_final: 0.8354 (ttp) REVERT: K 60 MET cc_start: 0.7209 (tmm) cc_final: 0.6905 (tmm) REVERT: N 39 MET cc_start: 0.2638 (mtp) cc_final: 0.2316 (ttm) REVERT: N 92 LEU cc_start: 0.8063 (mt) cc_final: 0.7768 (mt) REVERT: M 55 CYS cc_start: 0.6349 (p) cc_final: 0.6089 (p) REVERT: M 60 HIS cc_start: 0.5338 (m-70) cc_final: 0.4092 (t70) REVERT: M 95 LEU cc_start: 0.6954 (mp) cc_final: 0.5975 (tp) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.4768 time to fit residues: 190.5731 Evaluate side-chains 194 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 194 time to evaluate : 3.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 309 optimal weight: 6.9990 chunk 210 optimal weight: 7.9990 chunk 5 optimal weight: 50.0000 chunk 276 optimal weight: 9.9990 chunk 153 optimal weight: 8.9990 chunk 316 optimal weight: 6.9990 chunk 256 optimal weight: 40.0000 chunk 0 optimal weight: 20.0000 chunk 189 optimal weight: 2.9990 chunk 333 optimal weight: 3.9990 chunk 93 optimal weight: 4.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 995 HIS ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 HIS B 473 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 916 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 918 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 941 HIS ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 HIS ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6628 moved from start: 0.2492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.063 31775 Z= 0.376 Angle : 0.760 11.184 42957 Z= 0.389 Chirality : 0.048 0.290 4740 Planarity : 0.006 0.094 5573 Dihedral : 6.323 45.514 4280 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 17.94 Ramachandran Plot: Outliers : 0.08 % Allowed : 11.99 % Favored : 87.93 % Rotamer: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.19 % 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: -2.92 (0.13), residues: 3886 helix: -0.87 (0.15), residues: 1203 sheet: -2.06 (0.22), residues: 518 loop : -2.63 (0.13), residues: 2165 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 494 HIS 0.014 0.002 HIS H 29 PHE 0.027 0.002 PHE A1031 TYR 0.029 0.002 TYR B 550 ARG 0.013 0.001 ARG B 106 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 240 time to evaluate : 3.450 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 433 MET cc_start: 0.0162 (mmt) cc_final: -0.2317 (mtt) REVERT: A 671 LEU cc_start: 0.8627 (mt) cc_final: 0.8237 (mt) REVERT: A 759 TYR cc_start: 0.4202 (t80) cc_final: 0.3871 (t80) REVERT: A 860 MET cc_start: 0.7918 (tmm) cc_final: 0.7508 (tmm) REVERT: A 1498 MET cc_start: 0.6684 (mtt) cc_final: 0.6431 (mtt) REVERT: A 1540 MET cc_start: 0.6279 (mmt) cc_final: 0.5960 (mmm) REVERT: B 369 LEU cc_start: 0.8805 (tp) cc_final: 0.8560 (tt) REVERT: B 390 GLU cc_start: 0.6197 (mp0) cc_final: 0.5841 (mp0) REVERT: B 474 ARG cc_start: 0.8464 (mtt90) cc_final: 0.8071 (mtt90) REVERT: B 511 MET cc_start: 0.7856 (ttm) cc_final: 0.7599 (ttm) REVERT: B 600 MET cc_start: 0.5813 (mtp) cc_final: 0.5387 (mtp) REVERT: B 637 MET cc_start: 0.8141 (tpp) cc_final: 0.7424 (tpp) REVERT: B 691 MET cc_start: 0.7151 (mtm) cc_final: 0.6800 (mtm) REVERT: B 753 MET cc_start: 0.4460 (tpt) cc_final: 0.3395 (tpt) REVERT: B 965 MET cc_start: 0.7138 (ttm) cc_final: 0.6534 (tpp) REVERT: F 64 ARG cc_start: 0.5145 (tpp80) cc_final: 0.4435 (ttp80) REVERT: H 92 MET cc_start: 0.7811 (mtt) cc_final: 0.7357 (mtt) REVERT: J 1 MET cc_start: 0.8796 (ttt) cc_final: 0.8346 (ttp) REVERT: N 39 MET cc_start: 0.2972 (mtp) cc_final: 0.2088 (ttp) REVERT: N 92 LEU cc_start: 0.8094 (mt) cc_final: 0.7763 (mt) REVERT: M 55 CYS cc_start: 0.6388 (p) cc_final: 0.6134 (p) REVERT: M 60 HIS cc_start: 0.5192 (m-70) cc_final: 0.4185 (t70) REVERT: M 95 LEU cc_start: 0.6912 (mp) cc_final: 0.5975 (tp) outliers start: 0 outliers final: 0 residues processed: 240 average time/residue: 0.4006 time to fit residues: 158.8173 Evaluate side-chains 191 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 191 time to evaluate : 3.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 124 optimal weight: 9.9990 chunk 334 optimal weight: 20.0000 chunk 73 optimal weight: 4.9990 chunk 217 optimal weight: 2.9990 chunk 91 optimal weight: 5.9990 chunk 371 optimal weight: 10.0000 chunk 308 optimal weight: 6.9990 chunk 172 optimal weight: 7.9990 chunk 30 optimal weight: 50.0000 chunk 122 optimal weight: 9.9990 chunk 195 optimal weight: 0.4980 overall best weight: 4.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 ASN ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 847 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 886 HIS A1094 GLN ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1584 ASN ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 29 HIS K 85 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6612 moved from start: 0.2689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 31775 Z= 0.327 Angle : 0.725 10.283 42957 Z= 0.372 Chirality : 0.047 0.214 4740 Planarity : 0.005 0.094 5573 Dihedral : 6.206 44.850 4280 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 17.21 Ramachandran Plot: Outliers : 0.03 % Allowed : 11.66 % Favored : 88.32 % Rotamer: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.16 % 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: -2.78 (0.13), residues: 3886 helix: -0.71 (0.15), residues: 1191 sheet: -1.99 (0.22), residues: 534 loop : -2.55 (0.13), residues: 2161 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP B 494 HIS 0.009 0.001 HIS H 29 PHE 0.020 0.002 PHE C 283 TYR 0.029 0.002 TYR A1044 ARG 0.007 0.001 ARG E 172 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 243 time to evaluate : 3.522 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: A 433 MET cc_start: -0.0285 (mmt) cc_final: -0.2600 (mtt) REVERT: A 671 LEU cc_start: 0.8635 (mt) cc_final: 0.8227 (mt) REVERT: A 759 TYR cc_start: 0.3922 (t80) cc_final: 0.3702 (t80) REVERT: A 846 TRP cc_start: 0.4017 (t-100) cc_final: 0.3634 (t60) REVERT: A 860 MET cc_start: 0.7882 (tmm) cc_final: 0.7468 (tmm) REVERT: A 1305 MET cc_start: 0.3821 (mpp) cc_final: 0.3046 (ptp) REVERT: A 1498 MET cc_start: 0.6699 (mtt) cc_final: 0.6440 (mtt) REVERT: A 1534 MET cc_start: 0.5251 (mpp) cc_final: 0.4834 (mpp) REVERT: A 1540 MET cc_start: 0.6282 (mmt) cc_final: 0.6067 (mmp) REVERT: A 1648 MET cc_start: 0.7093 (ttp) cc_final: 0.6783 (ttt) REVERT: B 369 LEU cc_start: 0.8833 (tp) cc_final: 0.8543 (tt) REVERT: B 390 GLU cc_start: 0.6201 (mp0) cc_final: 0.5918 (mp0) REVERT: B 474 ARG cc_start: 0.8451 (mtt90) cc_final: 0.8015 (mtt90) REVERT: B 511 MET cc_start: 0.7829 (ttm) cc_final: 0.7581 (mtm) REVERT: B 600 MET cc_start: 0.5822 (mtp) cc_final: 0.5361 (mtp) REVERT: B 637 MET cc_start: 0.8080 (tpp) cc_final: 0.7503 (tpp) REVERT: B 691 MET cc_start: 0.7002 (mtm) cc_final: 0.6764 (mtm) REVERT: B 965 MET cc_start: 0.7224 (ttm) cc_final: 0.6398 (tpp) REVERT: H 37 MET cc_start: 0.7746 (mmp) cc_final: 0.7277 (mmp) REVERT: J 1 MET cc_start: 0.8659 (ttt) cc_final: 0.8311 (ttp) REVERT: N 25 LEU cc_start: 0.7701 (mt) cc_final: 0.7442 (mt) REVERT: N 39 MET cc_start: 0.2950 (mtp) cc_final: 0.2075 (ttp) REVERT: N 101 VAL cc_start: 0.8673 (t) cc_final: 0.8085 (t) REVERT: M 60 HIS cc_start: 0.5504 (m-70) cc_final: 0.4213 (t70) REVERT: M 95 LEU cc_start: 0.6962 (mp) cc_final: 0.6005 (tp) outliers start: 0 outliers final: 0 residues processed: 243 average time/residue: 0.4111 time to fit residues: 165.3863 Evaluate side-chains 191 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 191 time to evaluate : 3.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 358 optimal weight: 7.9990 chunk 41 optimal weight: 0.7980 chunk 211 optimal weight: 1.9990 chunk 271 optimal weight: 2.9990 chunk 210 optimal weight: 0.9990 chunk 312 optimal weight: 5.9990 chunk 207 optimal weight: 4.9990 chunk 370 optimal weight: 20.0000 chunk 231 optimal weight: 0.8980 chunk 225 optimal weight: 0.6980 chunk 170 optimal weight: 1.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 847 GLN ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1094 GLN ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 HIS N 38 ASN M 78 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6504 moved from start: 0.3172 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 31775 Z= 0.178 Angle : 0.649 8.712 42957 Z= 0.330 Chirality : 0.044 0.209 4740 Planarity : 0.005 0.093 5573 Dihedral : 5.662 39.441 4280 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 13.59 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.52 % Favored : 91.46 % Rotamer: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.95 % Twisted General : 0.14 % 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: -2.35 (0.13), residues: 3886 helix: -0.29 (0.15), residues: 1199 sheet: -1.68 (0.23), residues: 504 loop : -2.36 (0.13), residues: 2183 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 494 HIS 0.008 0.001 HIS A 850 PHE 0.020 0.001 PHE B 259 TYR 0.020 0.001 TYR H 90 ARG 0.016 0.000 ARG A1191 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 251 time to evaluate : 3.510 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 433 MET cc_start: 0.1015 (mmt) cc_final: -0.1875 (mtt) REVERT: A 671 LEU cc_start: 0.8478 (mt) cc_final: 0.8143 (mt) REVERT: A 822 CYS cc_start: 0.7201 (t) cc_final: 0.6739 (m) REVERT: A 846 TRP cc_start: 0.3789 (t-100) cc_final: 0.3515 (t60) REVERT: A 860 MET cc_start: 0.7825 (tmm) cc_final: 0.7489 (tmm) REVERT: A 881 MET cc_start: 0.6575 (ppp) cc_final: 0.6285 (ppp) REVERT: A 1048 MET cc_start: 0.7455 (mtm) cc_final: 0.6560 (mtm) REVERT: A 1305 MET cc_start: 0.3822 (mpp) cc_final: 0.2438 (ptp) REVERT: A 1498 MET cc_start: 0.6635 (mtt) cc_final: 0.6392 (mtt) REVERT: A 1648 MET cc_start: 0.7145 (ttp) cc_final: 0.6803 (ttt) REVERT: B 474 ARG cc_start: 0.8371 (mtt90) cc_final: 0.7889 (mtt90) REVERT: B 511 MET cc_start: 0.7697 (ttm) cc_final: 0.7389 (mtm) REVERT: B 600 MET cc_start: 0.5973 (mtp) cc_final: 0.5596 (mtp) REVERT: B 604 PRO cc_start: 0.8212 (Cg_exo) cc_final: 0.7831 (Cg_endo) REVERT: B 696 MET cc_start: 0.8158 (tmm) cc_final: 0.7871 (tmm) REVERT: B 965 MET cc_start: 0.7318 (ttm) cc_final: 0.6164 (tpp) REVERT: B 1126 MET cc_start: 0.0021 (mmt) cc_final: -0.0362 (mmt) REVERT: C 105 ILE cc_start: 0.8633 (mm) cc_final: 0.8388 (tp) REVERT: H 37 MET cc_start: 0.7473 (mmp) cc_final: 0.6954 (mmp) REVERT: N 25 LEU cc_start: 0.7505 (mt) cc_final: 0.7257 (mt) REVERT: N 39 MET cc_start: 0.2820 (mtp) cc_final: 0.2023 (ttp) REVERT: N 92 LEU cc_start: 0.8049 (mt) cc_final: 0.7758 (mt) REVERT: M 60 HIS cc_start: 0.5483 (m-70) cc_final: 0.4155 (t70) REVERT: M 95 LEU cc_start: 0.7100 (mp) cc_final: 0.6058 (tp) outliers start: 0 outliers final: 0 residues processed: 251 average time/residue: 0.4429 time to fit residues: 183.7422 Evaluate side-chains 201 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 3.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 228 optimal weight: 0.8980 chunk 147 optimal weight: 5.9990 chunk 221 optimal weight: 5.9990 chunk 111 optimal weight: 0.0020 chunk 72 optimal weight: 9.9990 chunk 71 optimal weight: 0.9990 chunk 235 optimal weight: 9.9990 chunk 252 optimal weight: 0.9990 chunk 182 optimal weight: 5.9990 chunk 34 optimal weight: 50.0000 chunk 290 optimal weight: 10.0000 overall best weight: 1.7794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1094 GLN ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 941 HIS B1127 ASN ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 38 ASN M 78 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6517 moved from start: 0.3319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 31775 Z= 0.195 Angle : 0.651 11.135 42957 Z= 0.329 Chirality : 0.044 0.207 4740 Planarity : 0.005 0.093 5573 Dihedral : 5.568 40.954 4280 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 13.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 9.19 % Favored : 90.79 % Rotamer: Outliers : 0.00 % Allowed : 0.96 % Favored : 99.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.48 % Twisted General : 0.08 % 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: -2.20 (0.13), residues: 3886 helix: -0.17 (0.15), residues: 1195 sheet: -1.55 (0.23), residues: 508 loop : -2.26 (0.13), residues: 2183 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP B 494 HIS 0.008 0.001 HIS A 850 PHE 0.024 0.001 PHE M 56 TYR 0.031 0.002 TYR A 754 ARG 0.005 0.000 ARG E 172 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 240 time to evaluate : 3.614 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: A 433 MET cc_start: 0.1077 (mmt) cc_final: -0.1752 (mtt) REVERT: A 671 LEU cc_start: 0.8483 (mt) cc_final: 0.8150 (mt) REVERT: A 846 TRP cc_start: 0.3152 (t-100) cc_final: 0.2926 (t60) REVERT: A 860 MET cc_start: 0.7844 (tmm) cc_final: 0.7512 (tmm) REVERT: A 881 MET cc_start: 0.6786 (ppp) cc_final: 0.6442 (ppp) REVERT: A 1048 MET cc_start: 0.7335 (mtm) cc_final: 0.6033 (mtm) REVERT: A 1305 MET cc_start: 0.3048 (mpp) cc_final: 0.2001 (ptp) REVERT: A 1498 MET cc_start: 0.6675 (mtt) cc_final: 0.6431 (mtt) REVERT: A 1648 MET cc_start: 0.7152 (ttp) cc_final: 0.6783 (ttt) REVERT: B 474 ARG cc_start: 0.8383 (mtt90) cc_final: 0.7932 (mtt90) REVERT: B 494 TRP cc_start: 0.8722 (t-100) cc_final: 0.8497 (t-100) REVERT: B 511 MET cc_start: 0.7698 (ttm) cc_final: 0.7380 (mtm) REVERT: B 600 MET cc_start: 0.5706 (mtp) cc_final: 0.5240 (mtp) REVERT: B 604 PRO cc_start: 0.8318 (Cg_exo) cc_final: 0.7862 (Cg_endo) REVERT: B 902 MET cc_start: 0.8610 (mmt) cc_final: 0.8287 (mmp) REVERT: B 965 MET cc_start: 0.6918 (ttm) cc_final: 0.6080 (tpp) REVERT: C 65 MET cc_start: 0.8272 (ttm) cc_final: 0.7940 (ttm) REVERT: H 145 MET cc_start: 0.7225 (tmm) cc_final: 0.6695 (tmm) REVERT: N 25 LEU cc_start: 0.7629 (mt) cc_final: 0.7331 (mt) REVERT: N 39 MET cc_start: 0.2607 (mtp) cc_final: 0.2281 (ttm) REVERT: N 92 LEU cc_start: 0.8091 (mt) cc_final: 0.7809 (mt) REVERT: N 101 VAL cc_start: 0.8657 (t) cc_final: 0.7999 (t) REVERT: M 55 CYS cc_start: 0.6392 (p) cc_final: 0.6179 (p) REVERT: M 60 HIS cc_start: 0.5142 (m-70) cc_final: 0.4134 (t70) REVERT: M 95 LEU cc_start: 0.7041 (mp) cc_final: 0.6018 (tp) outliers start: 0 outliers final: 0 residues processed: 240 average time/residue: 0.4247 time to fit residues: 169.8261 Evaluate side-chains 201 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 3.873 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 336 optimal weight: 6.9990 chunk 354 optimal weight: 6.9990 chunk 323 optimal weight: 3.9990 chunk 344 optimal weight: 8.9990 chunk 207 optimal weight: 2.9990 chunk 150 optimal weight: 9.9990 chunk 270 optimal weight: 0.8980 chunk 105 optimal weight: 10.0000 chunk 311 optimal weight: 2.9990 chunk 326 optimal weight: 6.9990 chunk 343 optimal weight: 1.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 847 GLN ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1094 GLN ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 820 GLN B 846 ASN B1068 HIS ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 180 ASN ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 HIS ** N 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6540 moved from start: 0.3364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 31775 Z= 0.228 Angle : 0.658 10.549 42957 Z= 0.333 Chirality : 0.044 0.198 4740 Planarity : 0.005 0.093 5573 Dihedral : 5.563 40.684 4280 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 14.54 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.42 % Favored : 90.53 % Rotamer: Outliers : 0.06 % Allowed : 0.99 % Favored : 98.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.48 % 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: -2.13 (0.13), residues: 3886 helix: -0.10 (0.15), residues: 1193 sheet: -1.52 (0.23), residues: 506 loop : -2.23 (0.13), residues: 2187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 494 HIS 0.008 0.001 HIS A 80 PHE 0.024 0.001 PHE A1089 TYR 0.022 0.002 TYR B 550 ARG 0.006 0.000 ARG E 172 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 230 time to evaluate : 3.829 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: A 433 MET cc_start: 0.0366 (mmt) cc_final: -0.2261 (mtt) REVERT: A 671 LEU cc_start: 0.8503 (mt) cc_final: 0.8170 (mt) REVERT: A 846 TRP cc_start: 0.3243 (t-100) cc_final: 0.2974 (t60) REVERT: A 860 MET cc_start: 0.7845 (tmm) cc_final: 0.7504 (tmm) REVERT: A 881 MET cc_start: 0.6765 (ppp) cc_final: 0.6454 (ppp) REVERT: A 1048 MET cc_start: 0.7397 (mtm) cc_final: 0.6379 (mtm) REVERT: A 1303 PHE cc_start: 0.6459 (t80) cc_final: 0.6253 (t80) REVERT: A 1305 MET cc_start: 0.3025 (mpp) cc_final: 0.2016 (ptp) REVERT: A 1498 MET cc_start: 0.6700 (mtt) cc_final: 0.6459 (mtt) REVERT: A 1534 MET cc_start: 0.5176 (mpp) cc_final: 0.4807 (mpp) REVERT: A 1648 MET cc_start: 0.7178 (ttp) cc_final: 0.6715 (ttt) REVERT: B 494 TRP cc_start: 0.8784 (t-100) cc_final: 0.8489 (t-100) REVERT: B 511 MET cc_start: 0.7705 (ttm) cc_final: 0.7387 (mtm) REVERT: B 600 MET cc_start: 0.5698 (mtp) cc_final: 0.5222 (mtp) REVERT: B 965 MET cc_start: 0.7033 (ttm) cc_final: 0.6162 (tpp) REVERT: C 65 MET cc_start: 0.8306 (ttm) cc_final: 0.8002 (ttm) REVERT: H 37 MET cc_start: 0.7406 (mmp) cc_final: 0.7125 (mmp) REVERT: H 145 MET cc_start: 0.7301 (tmm) cc_final: 0.6713 (tmm) REVERT: N 25 LEU cc_start: 0.7577 (mt) cc_final: 0.7322 (mt) REVERT: N 39 MET cc_start: 0.2606 (mtp) cc_final: 0.2264 (ttm) REVERT: N 92 LEU cc_start: 0.8008 (mt) cc_final: 0.7790 (mm) REVERT: M 55 CYS cc_start: 0.6418 (p) cc_final: 0.6162 (p) REVERT: M 60 HIS cc_start: 0.5164 (m-70) cc_final: 0.4143 (t70) REVERT: M 95 LEU cc_start: 0.7047 (mp) cc_final: 0.6014 (tp) outliers start: 2 outliers final: 0 residues processed: 232 average time/residue: 0.4187 time to fit residues: 161.6590 Evaluate side-chains 203 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 203 time to evaluate : 3.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 226 optimal weight: 6.9990 chunk 364 optimal weight: 0.0050 chunk 222 optimal weight: 0.9980 chunk 173 optimal weight: 7.9990 chunk 253 optimal weight: 1.9990 chunk 382 optimal weight: 0.0570 chunk 352 optimal weight: 6.9990 chunk 304 optimal weight: 0.0030 chunk 31 optimal weight: 0.0870 chunk 235 optimal weight: 2.9990 chunk 186 optimal weight: 0.0870 overall best weight: 0.0478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 280 ASN ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 820 GLN ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 38 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6428 moved from start: 0.3839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 31775 Z= 0.164 Angle : 0.634 11.952 42957 Z= 0.318 Chirality : 0.043 0.178 4740 Planarity : 0.005 0.093 5573 Dihedral : 5.204 39.612 4280 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 11.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.64 % Favored : 92.36 % Rotamer: Outliers : 0.00 % Allowed : 0.15 % Favored : 99.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.48 % Twisted General : 0.08 % 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: -1.78 (0.14), residues: 3886 helix: 0.17 (0.16), residues: 1190 sheet: -1.20 (0.24), residues: 488 loop : -2.02 (0.13), residues: 2208 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 494 HIS 0.008 0.001 HIS A 850 PHE 0.032 0.001 PHE M 30 TYR 0.024 0.001 TYR H 90 ARG 0.008 0.000 ARG A1345 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7772 Ramachandran restraints generated. 3886 Oldfield, 0 Emsley, 3886 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 259 time to evaluate : 4.167 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 433 MET cc_start: 0.0114 (mmt) cc_final: -0.2544 (mtt) REVERT: A 671 LEU cc_start: 0.8298 (mt) cc_final: 0.8048 (mt) REVERT: A 846 TRP cc_start: 0.3189 (t-100) cc_final: 0.2949 (t60) REVERT: A 860 MET cc_start: 0.7767 (tmm) cc_final: 0.7427 (tmm) REVERT: A 881 MET cc_start: 0.6858 (ppp) cc_final: 0.6516 (ppp) REVERT: A 1048 MET cc_start: 0.7237 (mtm) cc_final: 0.6176 (mtm) REVERT: A 1263 MET cc_start: 0.6727 (ttt) cc_final: 0.6300 (ttm) REVERT: A 1305 MET cc_start: 0.2820 (mpp) cc_final: 0.1872 (ptp) REVERT: A 1498 MET cc_start: 0.6684 (mtt) cc_final: 0.6476 (mtt) REVERT: B 235 MET cc_start: 0.5419 (ttt) cc_final: 0.5073 (ttt) REVERT: B 511 MET cc_start: 0.7711 (ttm) cc_final: 0.7324 (mtm) REVERT: B 600 MET cc_start: 0.5943 (mtp) cc_final: 0.5520 (mtp) REVERT: B 604 PRO cc_start: 0.8013 (Cg_exo) cc_final: 0.7634 (Cg_endo) REVERT: B 965 MET cc_start: 0.6962 (ttm) cc_final: 0.5997 (tpp) REVERT: C 65 MET cc_start: 0.8218 (ttm) cc_final: 0.7951 (ttm) REVERT: E 61 LEU cc_start: 0.7414 (mm) cc_final: 0.7103 (mt) REVERT: F 82 GLU cc_start: 0.4194 (pm20) cc_final: 0.3119 (pt0) REVERT: H 37 MET cc_start: 0.7637 (mmp) cc_final: 0.7326 (mmp) REVERT: H 145 MET cc_start: 0.7142 (tmm) cc_final: 0.6602 (tmm) REVERT: J 1 MET cc_start: 0.8256 (ttt) cc_final: 0.7921 (ttt) REVERT: N 25 LEU cc_start: 0.7811 (mt) cc_final: 0.7548 (mt) REVERT: N 39 MET cc_start: 0.1990 (mtp) cc_final: 0.1589 (ttm) REVERT: M 60 HIS cc_start: 0.4938 (m-70) cc_final: 0.4592 (t70) REVERT: M 95 LEU cc_start: 0.6003 (mp) cc_final: 0.5153 (tp) outliers start: 0 outliers final: 0 residues processed: 259 average time/residue: 0.4472 time to fit residues: 193.5385 Evaluate side-chains 206 residues out of total 3423 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 206 time to evaluate : 3.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 241 optimal weight: 0.6980 chunk 324 optimal weight: 5.9990 chunk 93 optimal weight: 6.9990 chunk 280 optimal weight: 1.9990 chunk 44 optimal weight: 10.0000 chunk 84 optimal weight: 2.9990 chunk 305 optimal weight: 0.9990 chunk 127 optimal weight: 8.9990 chunk 313 optimal weight: 9.9990 chunk 38 optimal weight: 9.9990 chunk 56 optimal weight: 3.9990 overall best weight: 2.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 847 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 850 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1671 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 219 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 280 ASN B 284 GLN B 468 HIS ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 HIS K 97 GLN N 38 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4315 r_free = 0.4315 target = 0.153421 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.126378 restraints weight = 100037.382| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.123381 restraints weight = 102869.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.124480 restraints weight = 84434.752| |-----------------------------------------------------------------------------| r_work (final): 0.3758 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6583 moved from start: 0.3757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 31775 Z= 0.207 Angle : 0.638 10.299 42957 Z= 0.321 Chirality : 0.044 0.193 4740 Planarity : 0.005 0.093 5573 Dihedral : 5.248 39.932 4280 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 13.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.44 % Favored : 91.56 % Rotamer: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.90 % Cis-general : 0.00 % Twisted Proline : 0.48 % Twisted General : 0.05 % 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: -1.84 (0.14), residues: 3886 helix: 0.13 (0.15), residues: 1197 sheet: -1.44 (0.23), residues: 513 loop : -2.01 (0.13), residues: 2176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP B 494 HIS 0.008 0.001 HIS A 80 PHE 0.024 0.001 PHE A1089 TYR 0.023 0.002 TYR H 90 ARG 0.006 0.000 ARG E 172 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5046.17 seconds wall clock time: 94 minutes 21.67 seconds (5661.67 seconds total)