Starting phenix.real_space_refine on Tue Feb 20 09:05:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7c7a_30297/02_2024/7c7a_30297.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.001 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: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 339 5.49 5 Mg 3 5.21 5 S 108 5.16 5 C 16101 2.51 5 N 4847 2.21 5 O 6101 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ASP 49": "OD1" <-> "OD2" Residue "B ARG 66": "NH1" <-> "NH2" Residue "B ARG 94": "NH1" <-> "NH2" Residue "B ARG 97": "NH1" <-> "NH2" Residue "B ARG 98": "NH1" <-> "NH2" Residue "B ARG 99": "NH1" <-> "NH2" Residue "B ARG 107": "NH1" <-> "NH2" Residue "B ARG 111": "NH1" <-> "NH2" Residue "B ARG 118": "NH1" <-> "NH2" Residue "B ARG 158": "NH1" <-> "NH2" Residue "B ARG 227": "NH1" <-> "NH2" Residue "B PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 249": "NH1" <-> "NH2" Residue "B ARG 255": "NH1" <-> "NH2" Residue "B TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 300": "OD1" <-> "OD2" Residue "B TYR 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 395": "NH1" <-> "NH2" Residue "B GLU 410": "OE1" <-> "OE2" Residue "B PHE 446": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 454": "NH1" <-> "NH2" Residue "B ARG 516": "NH1" <-> "NH2" Residue "B ARG 549": "NH1" <-> "NH2" Residue "B ARG 574": "NH1" <-> "NH2" Residue "B ARG 584": "NH1" <-> "NH2" Residue "B PHE 598": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 602": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 611": "OE1" <-> "OE2" Residue "B TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 753": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 777": "OD1" <-> "OD2" Residue "B ASP 788": "OD1" <-> "OD2" Residue "B ASP 809": "OD1" <-> "OD2" Residue "B ARG 853": "NH1" <-> "NH2" Residue "B TYR 854": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 858": "NH1" <-> "NH2" Residue "C PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 36": "NH1" <-> "NH2" Residue "C TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 97": "OD1" <-> "OD2" Residue "C ASP 130": "OD1" <-> "OD2" Residue "C PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 144": "NH1" <-> "NH2" Residue "C ASP 146": "OD1" <-> "OD2" Residue "C ASP 147": "OD1" <-> "OD2" Residue "D ASP 2": "OD1" <-> "OD2" Residue "D ASP 19": "OD1" <-> "OD2" Residue "D ARG 28": "NH1" <-> "NH2" Residue "D ARG 80": "NH1" <-> "NH2" Residue "D TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 114": "OD1" <-> "OD2" Residue "D TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 177": "OD1" <-> "OD2" Residue "D ASP 239": "OD1" <-> "OD2" Residue "D ARG 245": "NH1" <-> "NH2" Residue "D ASP 251": "OD1" <-> "OD2" Residue "D ARG 252": "NH1" <-> "NH2" Residue "D ARG 256": "NH1" <-> "NH2" Residue "D ASP 259": "OD1" <-> "OD2" Residue "D ASP 272": "OD1" <-> "OD2" Residue "E ARG 7": "NH1" <-> "NH2" Residue "E ASP 30": "OD1" <-> "OD2" Residue "E ARG 37": "NH1" <-> "NH2" Residue "E ARG 87": "NH1" <-> "NH2" Residue "F TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 127": "OE1" <-> "OE2" Residue "F GLU 131": "OE1" <-> "OE2" Residue "G ASP 53": "OD1" <-> "OD2" Residue "G ASP 120": "OD1" <-> "OD2" Residue "G TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 7": "NH1" <-> "NH2" Residue "H ASP 25": "OD1" <-> "OD2" Residue "H TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 51": "OE1" <-> "OE2" Residue "I TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 64": "OD1" <-> "OD2" Residue "I ARG 67": "NH1" <-> "NH2" Residue "I ARG 68": "NH1" <-> "NH2" Residue "I ARG 83": "NH1" <-> "NH2" Residue "I ARG 152": "NH1" <-> "NH2" Residue "I TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 166": "OD1" <-> "OD2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 182": "NH1" <-> "NH2" Residue "I ARG 202": "NH1" <-> "NH2" Residue "I ARG 237": "NH1" <-> "NH2" Residue "J ARG 67": "NH1" <-> "NH2" Residue "J GLU 71": "OE1" <-> "OE2" Residue "J ARG 83": "NH1" <-> "NH2" Residue "J ASP 89": "OD1" <-> "OD2" Residue "J PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 182": "NH1" <-> "NH2" Residue "J ARG 187": "NH1" <-> "NH2" Residue "J ASP 257": "OD1" <-> "OD2" Residue "J ARG 277": "NH1" <-> "NH2" Residue "J ARG 290": "NH1" <-> "NH2" Residue "K GLU 11": "OE1" <-> "OE2" Residue "K ARG 12": "NH1" <-> "NH2" Residue "K ARG 30": "NH1" <-> "NH2" Residue "K TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 46": "NH1" <-> "NH2" Residue "L ARG 16": "NH1" <-> "NH2" Residue "L ARG 30": "NH1" <-> "NH2" Residue "L ARG 43": "NH1" <-> "NH2" Residue "L ASP 64": "OD1" <-> "OD2" Residue "L GLU 66": "OE1" <-> "OE2" Residue "L PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 27500 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 6988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 330, 6988 Classifications: {'RNA': 330} Modifications used: {'rna2p_pur': 21, 'rna2p_pyr': 23, 'rna3p_pur': 139, 'rna3p_pyr': 147} Link IDs: {'rna2p': 44, 'rna3p': 285} Chain breaks: 1 Chain: "B" Number of atoms: 6453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 793, 6453 Classifications: {'peptide': 793} Link IDs: {'PTRANS': 37, 'TRANS': 755} Chain breaks: 3 Chain: "C" Number of atoms: 1246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1246 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 11, 'TRANS': 140} Chain: "D" Number of atoms: 2086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 2086 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 8, 'TRANS': 242} Chain breaks: 1 Chain: "E" Number of atoms: 1135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1135 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 4, 'TRANS': 140} Chain: "F" Number of atoms: 1271 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1271 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 3, 'TRANS': 153} Chain: "G" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 960 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 2, 'TRANS': 118} Chain breaks: 1 Chain: "H" Number of atoms: 1079 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1079 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 1, 'TRANS': 129} Chain: "I" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1881 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 9, 'TRANS': 232} Chain: "J" Number of atoms: 2253 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2253 Classifications: {'peptide': 292} Link IDs: {'PTRANS': 9, 'TRANS': 282} Chain: "K" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 840 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 4, 'TRANS': 99} Chain breaks: 1 Chain: "L" Number of atoms: 1110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1110 Classifications: {'peptide': 131} Link IDs: {'TRANS': 130} Chain: "R" Number of atoms: 194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 194 Classifications: {'RNA': 9} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 6, 'rna3p_pyr': 1} Link IDs: {'rna2p': 2, 'rna3p': 6} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 25888 SG CYS K 64 52.147 52.393 52.779 1.00130.63 S ATOM 26117 SG CYS K 109 49.422 50.218 54.715 1.00152.26 S Time building chain proxies: 14.82, per 1000 atoms: 0.54 Number of scatterers: 27500 At special positions: 0 Unit cell: (140.8, 133.1, 211.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 108 16.00 P 339 15.00 Mg 3 11.99 O 6101 8.00 N 4847 7.00 C 16101 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 11.89 Conformation dependent library (CDL) restraints added in 3.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN K 200 " pdb="ZN ZN K 200 " - pdb=" SG CYS K 109 " pdb="ZN ZN K 200 " - pdb=" SG CYS K 64 " 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4800 Finding SS restraints... Secondary structure from input PDB file: 92 helices and 18 sheets defined 45.9% alpha, 17.4% beta 43 base pairs and 131 stacking pairs defined. Time for finding SS restraints: 9.70 Creating SS restraints... Processing helix chain 'B' and resid 59 through 66 removed outlier: 3.619A pdb=" N ARG B 66 " --> pdb=" O PHE B 62 " (cutoff:3.500A) Processing helix chain 'B' and resid 67 through 78 Processing helix chain 'B' and resid 109 through 122 Processing helix chain 'B' and resid 143 through 163 removed outlier: 3.738A pdb=" N TYR B 148 " --> pdb=" O ALA B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 170 removed outlier: 3.525A pdb=" N LYS B 167 " --> pdb=" O SER B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 175 through 180 Processing helix chain 'B' and resid 180 through 195 removed outlier: 3.628A pdb=" N LYS B 184 " --> pdb=" O HIS B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 202 Processing helix chain 'B' and resid 227 through 235 removed outlier: 3.515A pdb=" N ARG B 233 " --> pdb=" O LYS B 229 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLN B 234 " --> pdb=" O TYR B 230 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LYS B 235 " --> pdb=" O THR B 231 " (cutoff:3.500A) Processing helix chain 'B' and resid 242 through 249 Processing helix chain 'B' and resid 268 through 277 removed outlier: 3.662A pdb=" N HIS B 273 " --> pdb=" O PHE B 269 " (cutoff:3.500A) Processing helix chain 'B' and resid 307 through 318 removed outlier: 3.691A pdb=" N SER B 312 " --> pdb=" O ASP B 308 " (cutoff:3.500A) Processing helix chain 'B' and resid 324 through 330 Processing helix chain 'B' and resid 371 through 384 removed outlier: 4.302A pdb=" N GLN B 377 " --> pdb=" O SER B 373 " (cutoff:3.500A) Processing helix chain 'B' and resid 407 through 416 removed outlier: 3.697A pdb=" N SER B 411 " --> pdb=" O LYS B 407 " (cutoff:3.500A) Processing helix chain 'B' and resid 422 through 432 removed outlier: 3.923A pdb=" N MET B 430 " --> pdb=" O GLU B 426 " (cutoff:3.500A) Processing helix chain 'B' and resid 452 through 456 Processing helix chain 'B' and resid 471 through 479 removed outlier: 4.196A pdb=" N ILE B 475 " --> pdb=" O ASN B 471 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N HIS B 479 " --> pdb=" O ILE B 475 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 496 Processing helix chain 'B' and resid 496 through 503 Processing helix chain 'B' and resid 509 through 520 Processing helix chain 'B' and resid 564 through 574 removed outlier: 3.735A pdb=" N LEU B 568 " --> pdb=" O TRP B 564 " (cutoff:3.500A) Processing helix chain 'B' and resid 582 through 594 removed outlier: 3.615A pdb=" N ASN B 593 " --> pdb=" O ILE B 589 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LYS B 594 " --> pdb=" O GLN B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 597 through 602 Processing helix chain 'B' and resid 605 through 627 removed outlier: 3.533A pdb=" N TYR B 609 " --> pdb=" O THR B 605 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LYS B 627 " --> pdb=" O LYS B 623 " (cutoff:3.500A) Processing helix chain 'B' and resid 660 through 678 removed outlier: 4.128A pdb=" N LEU B 664 " --> pdb=" O ASP B 660 " (cutoff:3.500A) Processing helix chain 'B' and resid 702 through 718 removed outlier: 3.684A pdb=" N VAL B 706 " --> pdb=" O CYS B 702 " (cutoff:3.500A) Processing helix chain 'B' and resid 733 through 738 Processing helix chain 'B' and resid 788 through 798 removed outlier: 4.228A pdb=" N TRP B 792 " --> pdb=" O ASP B 788 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU B 793 " --> pdb=" O LEU B 789 " (cutoff:3.500A) Processing helix chain 'B' and resid 844 through 850 Processing helix chain 'C' and resid 40 through 57 removed outlier: 4.492A pdb=" N HIS C 57 " --> pdb=" O ASN C 53 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 64 removed outlier: 3.628A pdb=" N ASN C 63 " --> pdb=" O GLN C 59 " (cutoff:3.500A) Processing helix chain 'C' and resid 71 through 80 Processing helix chain 'C' and resid 101 through 106 Processing helix chain 'C' and resid 107 through 115 Processing helix chain 'C' and resid 130 through 136 Processing helix chain 'C' and resid 147 through 155 Processing helix chain 'D' and resid 3 through 17 removed outlier: 4.231A pdb=" N LYS D 15 " --> pdb=" O CYS D 11 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N CYS D 16 " --> pdb=" O LEU D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 27 Processing helix chain 'D' and resid 68 through 111 removed outlier: 3.726A pdb=" N ILE D 87 " --> pdb=" O LYS D 83 " (cutoff:3.500A) Processing helix chain 'D' and resid 114 through 126 removed outlier: 3.969A pdb=" N HIS D 120 " --> pdb=" O GLU D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 126 through 133 removed outlier: 3.813A pdb=" N TYR D 130 " --> pdb=" O HIS D 126 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU D 131 " --> pdb=" O PRO D 127 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N SER D 132 " --> pdb=" O THR D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 140 Processing helix chain 'D' and resid 140 through 155 Processing helix chain 'D' and resid 165 through 176 Processing helix chain 'D' and resid 251 through 253 No H-bonds generated for 'chain 'D' and resid 251 through 253' Processing helix chain 'D' and resid 273 through 279 removed outlier: 3.901A pdb=" N ILE D 277 " --> pdb=" O MET D 273 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 36 removed outlier: 3.766A pdb=" N ILE E 31 " --> pdb=" O SER E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 60 removed outlier: 3.544A pdb=" N ILE E 48 " --> pdb=" O SER E 44 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 69 removed outlier: 3.585A pdb=" N CYS E 68 " --> pdb=" O GLY E 64 " (cutoff:3.500A) Processing helix chain 'E' and resid 92 through 102 Processing helix chain 'E' and resid 122 through 145 removed outlier: 3.677A pdb=" N ILE E 126 " --> pdb=" O THR E 122 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN E 139 " --> pdb=" O SER E 135 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE E 140 " --> pdb=" O LYS E 136 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE E 141 " --> pdb=" O ILE E 137 " (cutoff:3.500A) Processing helix chain 'F' and resid 18 through 29 removed outlier: 4.112A pdb=" N CYS F 22 " --> pdb=" O SER F 18 " (cutoff:3.500A) Processing helix chain 'F' and resid 54 through 66 removed outlier: 3.939A pdb=" N LYS F 64 " --> pdb=" O ASN F 60 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 104 removed outlier: 4.529A pdb=" N LYS F 90 " --> pdb=" O PRO F 86 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS F 104 " --> pdb=" O LYS F 100 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 59 removed outlier: 4.817A pdb=" N HIS G 56 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LYS G 57 " --> pdb=" O ASP G 53 " (cutoff:3.500A) Processing helix chain 'G' and resid 71 through 85 removed outlier: 3.783A pdb=" N ASP G 84 " --> pdb=" O CYS G 80 " (cutoff:3.500A) Processing helix chain 'H' and resid 20 through 27 Processing helix chain 'H' and resid 30 through 46 Processing helix chain 'H' and resid 47 through 52 Processing helix chain 'H' and resid 73 through 82 removed outlier: 3.866A pdb=" N SER H 82 " --> pdb=" O SER H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 114 through 133 removed outlier: 3.571A pdb=" N ASP H 129 " --> pdb=" O GLU H 125 " (cutoff:3.500A) Processing helix chain 'I' and resid 19 through 37 Processing helix chain 'I' and resid 64 through 69 Processing helix chain 'I' and resid 69 through 76 Processing helix chain 'I' and resid 99 through 104 removed outlier: 3.896A pdb=" N ALA I 103 " --> pdb=" O LYS I 99 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N PHE I 104 " --> pdb=" O ILE I 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 99 through 104' Processing helix chain 'I' and resid 113 through 123 Processing helix chain 'I' and resid 142 through 151 removed outlier: 3.637A pdb=" N ILE I 146 " --> pdb=" O LYS I 142 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N SER I 148 " --> pdb=" O LYS I 144 " (cutoff:3.500A) Processing helix chain 'I' and resid 161 through 165 removed outlier: 3.655A pdb=" N ARG I 165 " --> pdb=" O TYR I 162 " (cutoff:3.500A) Processing helix chain 'I' and resid 168 through 185 removed outlier: 4.265A pdb=" N GLN I 172 " --> pdb=" O GLN I 168 " (cutoff:3.500A) Processing helix chain 'I' and resid 197 through 201 removed outlier: 4.015A pdb=" N CYS I 201 " --> pdb=" O PRO I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 215 Processing helix chain 'I' and resid 217 through 242 removed outlier: 3.610A pdb=" N SER I 222 " --> pdb=" O SER I 218 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ALA I 229 " --> pdb=" O MET I 225 " (cutoff:3.500A) Processing helix chain 'J' and resid 19 through 37 removed outlier: 3.588A pdb=" N VAL J 23 " --> pdb=" O THR J 19 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 77 removed outlier: 4.467A pdb=" N ASP J 74 " --> pdb=" O GLY J 70 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N ARG J 75 " --> pdb=" O GLU J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 104 removed outlier: 3.776A pdb=" N ILE J 100 " --> pdb=" O SER J 96 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLN J 102 " --> pdb=" O SER J 98 " (cutoff:3.500A) Processing helix chain 'J' and resid 113 through 123 Processing helix chain 'J' and resid 142 through 153 removed outlier: 4.065A pdb=" N ILE J 146 " --> pdb=" O LYS J 142 " (cutoff:3.500A) Processing helix chain 'J' and resid 161 through 165 removed outlier: 3.718A pdb=" N LEU J 164 " --> pdb=" O GLY J 161 " (cutoff:3.500A) Processing helix chain 'J' and resid 167 through 185 removed outlier: 4.456A pdb=" N ARG J 171 " --> pdb=" O VAL J 167 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLN J 172 " --> pdb=" O GLN J 168 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG J 185 " --> pdb=" O ILE J 181 " (cutoff:3.500A) Processing helix chain 'J' and resid 197 through 201 removed outlier: 3.632A pdb=" N CYS J 201 " --> pdb=" O PRO J 198 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 215 Processing helix chain 'J' and resid 217 through 239 removed outlier: 3.599A pdb=" N LEU J 228 " --> pdb=" O ALA J 224 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ALA J 229 " --> pdb=" O MET J 225 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N SER J 230 " --> pdb=" O GLY J 226 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY J 236 " --> pdb=" O VAL J 232 " (cutoff:3.500A) Processing helix chain 'K' and resid 2 through 21 removed outlier: 3.853A pdb=" N LYS K 8 " --> pdb=" O ASP K 4 " (cutoff:3.500A) Processing helix chain 'K' and resid 24 through 29 Processing helix chain 'K' and resid 29 through 47 removed outlier: 3.613A pdb=" N ARG K 46 " --> pdb=" O ASN K 42 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N TYR K 47 " --> pdb=" O SER K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 52 through 58 removed outlier: 4.526A pdb=" N GLY K 58 " --> pdb=" O GLN K 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 29 removed outlier: 3.686A pdb=" N ARG L 24 " --> pdb=" O LEU L 20 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ASN L 27 " --> pdb=" O HIS L 23 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLN L 28 " --> pdb=" O ARG L 24 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS L 29 " --> pdb=" O ASN L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 59 removed outlier: 3.634A pdb=" N GLY L 36 " --> pdb=" O ALA L 32 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER L 37 " --> pdb=" O SER L 33 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN L 44 " --> pdb=" O GLU L 40 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU L 51 " --> pdb=" O GLN L 47 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG L 55 " --> pdb=" O LEU L 51 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ARG L 56 " --> pdb=" O PHE L 52 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA L 59 " --> pdb=" O ARG L 55 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 75 removed outlier: 4.181A pdb=" N GLN L 75 " --> pdb=" O HIS L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 95 removed outlier: 3.936A pdb=" N ILE L 93 " --> pdb=" O PHE L 89 " (cutoff:3.500A) Processing helix chain 'L' and resid 99 through 131 removed outlier: 3.822A pdb=" N THR L 104 " --> pdb=" O THR L 100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA L 114 " --> pdb=" O ALA L 110 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU L 115 " --> pdb=" O ASN L 111 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR L 125 " --> pdb=" O GLU L 121 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N GLU L 126 " --> pdb=" O ILE L 122 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLY L 131 " --> pdb=" O PHE L 127 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 48 through 50 Processing sheet with id=AA2, first strand: chain 'B' and resid 250 through 254 removed outlier: 6.517A pdb=" N HIS B 251 " --> pdb=" O TRP B 262 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 445 through 450 Processing sheet with id=AA4, first strand: chain 'B' and resid 336 through 340 removed outlier: 5.940A pdb=" N SER B 340 " --> pdb=" O PRO B 352 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N THR B 295 " --> pdb=" O CYS B 394 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 762 through 769 removed outlier: 4.760A pdb=" N GLY B 836 " --> pdb=" O LEU B 769 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ASN B 835 " --> pdb=" O TYR B 829 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N TYR B 829 " --> pdb=" O ASN B 835 " (cutoff:3.500A) removed outlier: 7.602A pdb=" N MET B 837 " --> pdb=" O GLY B 827 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLY B 827 " --> pdb=" O MET B 837 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ILE B 839 " --> pdb=" O THR B 825 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE B 823 " --> pdb=" O PHE B 841 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N ILE B 821 " --> pdb=" O ASP B 843 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ILE B 781 " --> pdb=" O ILE B 821 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE B 823 " --> pdb=" O ALA B 779 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ALA B 779 " --> pdb=" O PHE B 823 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 68 through 69 Processing sheet with id=AA7, first strand: chain 'D' and resid 197 through 199 removed outlier: 8.044A pdb=" N LEU D 183 " --> pdb=" O GLU D 233 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N GLU D 233 " --> pdb=" O LEU D 183 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N VAL D 185 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N GLN D 231 " --> pdb=" O VAL D 185 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS D 187 " --> pdb=" O VAL D 229 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR D 246 " --> pdb=" O PHE D 232 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE D 234 " --> pdb=" O LEU D 244 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 197 through 199 removed outlier: 8.044A pdb=" N LEU D 183 " --> pdb=" O GLU D 233 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N GLU D 233 " --> pdb=" O LEU D 183 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N VAL D 185 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N GLN D 231 " --> pdb=" O VAL D 185 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS D 187 " --> pdb=" O VAL D 229 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR D 246 " --> pdb=" O PHE D 232 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE D 234 " --> pdb=" O LEU D 244 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 202 through 203 removed outlier: 4.627A pdb=" N TRP D 202 " --> pdb=" O ILE D 209 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ILE D 209 " --> pdb=" O TRP D 202 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 73 through 78 removed outlier: 6.781A pdb=" N ILE E 85 " --> pdb=" O LYS E 75 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE E 77 " --> pdb=" O THR E 83 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR E 83 " --> pdb=" O PHE E 77 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS E 118 " --> pdb=" O LEU E 10 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N GLU E 12 " --> pdb=" O PRO E 116 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ILE E 14 " --> pdb=" O VAL E 114 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N VAL E 114 " --> pdb=" O ILE E 14 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 10 through 12 removed outlier: 4.094A pdb=" N VAL F 5 " --> pdb=" O ARG F 12 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY F 4 " --> pdb=" O LYS F 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU F 138 " --> pdb=" O SER F 83 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER F 83 " --> pdb=" O LEU F 138 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 10 through 12 removed outlier: 4.094A pdb=" N VAL F 5 " --> pdb=" O ARG F 12 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY F 4 " --> pdb=" O LYS F 121 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 15 through 17 Processing sheet with id=AB5, first strand: chain 'H' and resid 55 through 61 removed outlier: 9.028A pdb=" N TYR H 55 " --> pdb=" O ASN H 70 " (cutoff:3.500A) removed outlier: 8.951A pdb=" N ASN H 70 " --> pdb=" O TYR H 55 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N PHE H 57 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N ARG H 68 " --> pdb=" O PHE H 57 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N HIS H 59 " --> pdb=" O TYR H 66 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N TYR H 66 " --> pdb=" O HIS H 59 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU H 64 " --> pdb=" O ASP H 61 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 55 through 61 removed outlier: 9.028A pdb=" N TYR H 55 " --> pdb=" O ASN H 70 " (cutoff:3.500A) removed outlier: 8.951A pdb=" N ASN H 70 " --> pdb=" O TYR H 55 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N PHE H 57 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N ARG H 68 " --> pdb=" O PHE H 57 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N HIS H 59 " --> pdb=" O TYR H 66 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N TYR H 66 " --> pdb=" O HIS H 59 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU H 64 " --> pdb=" O ASP H 61 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N SER H 103 " --> pdb=" O TYR H 11 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 3 through 8 removed outlier: 4.537A pdb=" N VAL I 3 " --> pdb=" O HIS I 40 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N ALA I 42 " --> pdb=" O VAL I 3 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LEU I 5 " --> pdb=" O ALA I 42 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N ASN I 44 " --> pdb=" O LEU I 5 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N VAL I 7 " --> pdb=" O ASN I 44 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N THR I 46 " --> pdb=" O VAL I 7 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL I 47 " --> pdb=" O THR I 85 " (cutoff:3.500A) removed outlier: 9.856A pdb=" N ILE I 106 " --> pdb=" O LEU I 80 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N SER I 82 " --> pdb=" O ILE I 106 " (cutoff:3.500A) removed outlier: 8.330A pdb=" N ALA I 108 " --> pdb=" O SER I 82 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE I 84 " --> pdb=" O ALA I 108 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N LEU I 110 " --> pdb=" O ILE I 84 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU I 86 " --> pdb=" O LEU I 110 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL I 107 " --> pdb=" O LEU I 128 " (cutoff:3.500A) removed outlier: 8.291A pdb=" N THR I 130 " --> pdb=" O VAL I 107 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N ALA I 109 " --> pdb=" O THR I 130 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N LEU I 156 " --> pdb=" O VAL I 190 " (cutoff:3.500A) removed outlier: 7.416A pdb=" N GLY I 192 " --> pdb=" O LEU I 156 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N ILE I 158 " --> pdb=" O GLY I 192 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'J' and resid 3 through 8 removed outlier: 4.179A pdb=" N VAL J 3 " --> pdb=" O HIS J 40 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N ALA J 42 " --> pdb=" O VAL J 3 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N LEU J 5 " --> pdb=" O ALA J 42 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ASN J 44 " --> pdb=" O LEU J 5 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N VAL J 7 " --> pdb=" O ASN J 44 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N THR J 46 " --> pdb=" O VAL J 7 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N ILE J 41 " --> pdb=" O TYR J 81 " (cutoff:3.500A) removed outlier: 8.253A pdb=" N ARG J 83 " --> pdb=" O ILE J 41 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ILE J 43 " --> pdb=" O ARG J 83 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N THR J 85 " --> pdb=" O ILE J 43 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N PHE J 45 " --> pdb=" O THR J 85 " (cutoff:3.500A) removed outlier: 7.728A pdb=" N ILE J 87 " --> pdb=" O PHE J 45 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N VAL J 47 " --> pdb=" O ILE J 87 " (cutoff:3.500A) removed outlier: 9.526A pdb=" N ILE J 106 " --> pdb=" O LEU J 80 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N SER J 82 " --> pdb=" O ILE J 106 " (cutoff:3.500A) removed outlier: 8.438A pdb=" N ALA J 108 " --> pdb=" O SER J 82 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE J 84 " --> pdb=" O ALA J 108 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N VAL J 107 " --> pdb=" O LEU J 128 " (cutoff:3.500A) removed outlier: 8.226A pdb=" N THR J 130 " --> pdb=" O VAL J 107 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N ALA J 109 " --> pdb=" O THR J 130 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N LEU J 156 " --> pdb=" O VAL J 190 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N GLY J 192 " --> pdb=" O LEU J 156 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILE J 158 " --> pdb=" O GLY J 192 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'K' and resid 92 through 95 removed outlier: 3.729A pdb=" N SER K 94 " --> pdb=" O ASN K 105 " (cutoff:3.500A) 916 hydrogen bonds defined for protein. 2673 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 98 hydrogen bonds 174 hydrogen bond angles 0 basepair planarities 43 basepair parallelities 131 stacking parallelities Total time for adding SS restraints: 10.20 Time building geometry restraints manager: 12.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7450 1.34 - 1.46: 6731 1.46 - 1.58: 13692 1.58 - 1.70: 675 1.70 - 1.81: 162 Bond restraints: 28710 Sorted by residual: bond pdb=" C ASN B 199 " pdb=" N PRO B 200 " ideal model delta sigma weight residual 1.337 1.360 -0.024 9.80e-03 1.04e+04 5.75e+00 bond pdb=" CA ILE C 58 " pdb=" CB ILE C 58 " ideal model delta sigma weight residual 1.553 1.542 0.011 7.40e-03 1.83e+04 2.17e+00 bond pdb=" N LEU L 62 " pdb=" CA LEU L 62 " ideal model delta sigma weight residual 1.457 1.475 -0.018 1.29e-02 6.01e+03 1.87e+00 bond pdb=" O5' G A 80 " pdb=" C5' G A 80 " ideal model delta sigma weight residual 1.420 1.440 -0.020 1.50e-02 4.44e+03 1.86e+00 bond pdb=" O5' U A 77 " pdb=" C5' U A 77 " ideal model delta sigma weight residual 1.420 1.440 -0.020 1.50e-02 4.44e+03 1.85e+00 ... (remaining 28705 not shown) Histogram of bond angle deviations from ideal: 100.15 - 106.92: 2415 106.92 - 113.69: 16574 113.69 - 120.46: 10797 120.46 - 127.22: 9757 127.22 - 133.99: 817 Bond angle restraints: 40360 Sorted by residual: angle pdb=" N PHE C 27 " pdb=" CA PHE C 27 " pdb=" C PHE C 27 " ideal model delta sigma weight residual 112.93 107.15 5.78 1.33e+00 5.65e-01 1.89e+01 angle pdb=" N HIS K 22 " pdb=" CA HIS K 22 " pdb=" C HIS K 22 " ideal model delta sigma weight residual 111.96 117.97 -6.01 1.41e+00 5.03e-01 1.82e+01 angle pdb=" C LYS K 100 " pdb=" N CYS K 101 " pdb=" CA CYS K 101 " ideal model delta sigma weight residual 121.64 128.58 -6.94 1.70e+00 3.46e-01 1.67e+01 angle pdb=" N ILE B 641 " pdb=" CA ILE B 641 " pdb=" C ILE B 641 " ideal model delta sigma weight residual 111.67 108.08 3.59 9.50e-01 1.11e+00 1.43e+01 angle pdb=" N ARG D 269 " pdb=" CA ARG D 269 " pdb=" C ARG D 269 " ideal model delta sigma weight residual 114.75 110.05 4.70 1.26e+00 6.30e-01 1.39e+01 ... (remaining 40355 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.38: 16902 35.38 - 70.76: 863 70.76 - 106.14: 84 106.14 - 141.51: 3 141.51 - 176.89: 14 Dihedral angle restraints: 17866 sinusoidal: 10478 harmonic: 7388 Sorted by residual: dihedral pdb=" C4' U A 143 " pdb=" C3' U A 143 " pdb=" C2' U A 143 " pdb=" C1' U A 143 " ideal model delta sinusoidal sigma weight residual -35.00 33.79 -68.79 1 8.00e+00 1.56e-02 9.57e+01 dihedral pdb=" CA HIS K 22 " pdb=" C HIS K 22 " pdb=" N VAL K 23 " pdb=" CA VAL K 23 " ideal model delta harmonic sigma weight residual -180.00 -131.15 -48.85 0 5.00e+00 4.00e-02 9.54e+01 dihedral pdb=" C5' U A 143 " pdb=" C4' U A 143 " pdb=" C3' U A 143 " pdb=" O3' U A 143 " ideal model delta sinusoidal sigma weight residual 147.00 82.73 64.27 1 8.00e+00 1.56e-02 8.49e+01 ... (remaining 17863 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.060: 4413 0.060 - 0.120: 373 0.120 - 0.180: 42 0.180 - 0.240: 3 0.240 - 0.301: 1 Chirality restraints: 4832 Sorted by residual: chirality pdb=" C3' U A 143 " pdb=" C4' U A 143 " pdb=" O3' U A 143 " pdb=" C2' U A 143 " both_signs ideal model delta sigma weight residual False -2.74 -2.44 -0.30 2.00e-01 2.50e+01 2.26e+00 chirality pdb=" C2' U A 143 " pdb=" C3' U A 143 " pdb=" O2' U A 143 " pdb=" C1' U A 143 " both_signs ideal model delta sigma weight residual False -2.52 -2.75 0.23 2.00e-01 2.50e+01 1.30e+00 chirality pdb=" C3' G A 79 " pdb=" C4' G A 79 " pdb=" O3' G A 79 " pdb=" C2' G A 79 " both_signs ideal model delta sigma weight residual False -2.48 -2.67 0.20 2.00e-01 2.50e+01 9.54e-01 ... (remaining 4829 not shown) Planarity restraints: 3869 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE B 614 " 0.009 2.00e-02 2.50e+03 1.86e-02 3.47e+00 pdb=" C PHE B 614 " -0.032 2.00e-02 2.50e+03 pdb=" O PHE B 614 " 0.012 2.00e-02 2.50e+03 pdb=" N TYR B 615 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A A 301 " -0.024 2.00e-02 2.50e+03 1.10e-02 3.32e+00 pdb=" N9 A A 301 " 0.026 2.00e-02 2.50e+03 pdb=" C8 A A 301 " 0.004 2.00e-02 2.50e+03 pdb=" N7 A A 301 " -0.002 2.00e-02 2.50e+03 pdb=" C5 A A 301 " -0.001 2.00e-02 2.50e+03 pdb=" C6 A A 301 " -0.003 2.00e-02 2.50e+03 pdb=" N6 A A 301 " -0.006 2.00e-02 2.50e+03 pdb=" N1 A A 301 " -0.002 2.00e-02 2.50e+03 pdb=" C2 A A 301 " 0.004 2.00e-02 2.50e+03 pdb=" N3 A A 301 " 0.002 2.00e-02 2.50e+03 pdb=" C4 A A 301 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A A 14 " -0.023 2.00e-02 2.50e+03 1.07e-02 3.12e+00 pdb=" N9 A A 14 " 0.025 2.00e-02 2.50e+03 pdb=" C8 A A 14 " 0.002 2.00e-02 2.50e+03 pdb=" N7 A A 14 " -0.002 2.00e-02 2.50e+03 pdb=" C5 A A 14 " 0.003 2.00e-02 2.50e+03 pdb=" C6 A A 14 " -0.005 2.00e-02 2.50e+03 pdb=" N6 A A 14 " -0.006 2.00e-02 2.50e+03 pdb=" N1 A A 14 " -0.001 2.00e-02 2.50e+03 pdb=" C2 A A 14 " 0.002 2.00e-02 2.50e+03 pdb=" N3 A A 14 " 0.003 2.00e-02 2.50e+03 pdb=" C4 A A 14 " 0.002 2.00e-02 2.50e+03 ... (remaining 3866 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 1153 2.71 - 3.25: 25404 3.25 - 3.80: 44095 3.80 - 4.35: 57500 4.35 - 4.90: 88238 Nonbonded interactions: 216390 Sorted by model distance: nonbonded pdb=" O2' A A 25 " pdb=" OP2 A A 26 " model vdw 2.157 2.440 nonbonded pdb=" OP1 G A 87 " pdb="MG MG R 101 " model vdw 2.171 2.170 nonbonded pdb=" OP2 A A 86 " pdb="MG MG A 401 " model vdw 2.172 2.170 nonbonded pdb=" OP1 A A 86 " pdb="MG MG A 402 " model vdw 2.178 2.170 nonbonded pdb=" O2' A A 37 " pdb=" O VAL G 35 " model vdw 2.182 2.440 ... (remaining 216385 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.40 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.020 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: 18.480 Check model and map are aligned: 0.390 Set scattering table: 0.220 Process input model: 81.440 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.100 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: 0.000 Load rotamer database and sin/cos tables:12.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 116.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6949 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 : 0.002 0.038 28710 Z= 0.142 Angle : 0.582 8.861 40360 Z= 0.358 Chirality : 0.035 0.301 4832 Planarity : 0.003 0.041 3869 Dihedral : 18.472 176.894 13066 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.88 % Favored : 94.00 % Rotamer: Outliers : 0.04 % Allowed : 3.70 % Favored : 96.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -2.84 (0.15), residues: 2485 helix: -1.09 (0.14), residues: 1039 sheet: -0.64 (0.26), residues: 374 loop : -3.18 (0.16), residues: 1072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 34 HIS 0.008 0.001 HIS B 371 PHE 0.015 0.001 PHE C 153 TYR 0.013 0.001 TYR D 136 ARG 0.002 0.000 ARG C 148 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 614 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 613 time to evaluate : 2.885 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: C 114 MET cc_start: 0.8199 (tpp) cc_final: 0.7838 (tmt) REVERT: C 129 MET cc_start: 0.6784 (tpt) cc_final: 0.6014 (mtm) REVERT: C 176 PRO cc_start: 0.7017 (Cg_endo) cc_final: 0.6786 (Cg_exo) REVERT: F 102 TYR cc_start: 0.7376 (t80) cc_final: 0.6989 (t80) REVERT: H 95 LEU cc_start: 0.7006 (mt) cc_final: 0.6684 (tt) REVERT: K 28 ASN cc_start: 0.8376 (t0) cc_final: 0.7691 (m110) REVERT: K 114 LEU cc_start: 0.8415 (mt) cc_final: 0.8081 (mm) REVERT: L 75 GLN cc_start: 0.7916 (tt0) cc_final: 0.7601 (tt0) outliers start: 1 outliers final: 0 residues processed: 613 average time/residue: 1.4781 time to fit residues: 1041.0487 Evaluate side-chains 278 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 278 time to evaluate : 2.537 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 238 optimal weight: 0.6980 chunk 213 optimal weight: 0.8980 chunk 118 optimal weight: 8.9990 chunk 73 optimal weight: 8.9990 chunk 144 optimal weight: 2.9990 chunk 114 optimal weight: 20.0000 chunk 221 optimal weight: 4.9990 chunk 85 optimal weight: 1.9990 chunk 134 optimal weight: 0.9980 chunk 164 optimal weight: 1.9990 chunk 256 optimal weight: 5.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 90 GLN B 178 ASN B 180 HIS B 201 ASN B 323 ASN B 371 HIS B 377 GLN B 570 HIS B 595 GLN B 803 ASN B 850 GLN C 32 HIS C 59 GLN ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 99 ASN D 190 ASN F 52 ASN F 89 GLN G 85 GLN H 27 HIS ** H 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 ASN I 172 GLN I 235 ASN K 41 HIS ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 ASN L 58 GLN L 90 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7602 moved from start: 0.4044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 28710 Z= 0.297 Angle : 0.703 8.473 40360 Z= 0.365 Chirality : 0.041 0.257 4832 Planarity : 0.005 0.092 3869 Dihedral : 19.797 179.871 7898 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.88 % Favored : 93.00 % Rotamer: Outliers : 4.66 % Allowed : 16.38 % Favored : 78.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -1.64 (0.16), residues: 2485 helix: 0.16 (0.16), residues: 1048 sheet: -0.15 (0.26), residues: 390 loop : -2.85 (0.16), residues: 1047 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.003 TRP H 118 HIS 0.011 0.002 HIS B 371 PHE 0.023 0.002 PHE J 69 TYR 0.022 0.002 TYR B 327 ARG 0.013 0.001 ARG H 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 423 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 316 time to evaluate : 2.683 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 120 MET cc_start: 0.8321 (mmm) cc_final: 0.7988 (mmm) REVERT: B 191 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.7488 (mpp) REVERT: B 341 PHE cc_start: 0.8353 (p90) cc_final: 0.8113 (p90) REVERT: B 684 MET cc_start: 0.7343 (OUTLIER) cc_final: 0.6884 (mmt) REVERT: B 857 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8584 (mp) REVERT: C 33 MET cc_start: 0.7050 (tmm) cc_final: 0.6606 (tmm) REVERT: C 114 MET cc_start: 0.8236 (tpp) cc_final: 0.8032 (tpt) REVERT: C 122 VAL cc_start: 0.7614 (t) cc_final: 0.7205 (m) REVERT: C 129 MET cc_start: 0.7300 (tpt) cc_final: 0.6166 (mtm) REVERT: D 104 LEU cc_start: 0.8335 (tt) cc_final: 0.7890 (mm) REVERT: D 143 TYR cc_start: 0.7387 (m-80) cc_final: 0.6997 (m-80) REVERT: D 208 PHE cc_start: 0.7632 (OUTLIER) cc_final: 0.7086 (t80) REVERT: E 86 ILE cc_start: 0.8662 (mm) cc_final: 0.8389 (tt) REVERT: E 91 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7398 (mt-10) REVERT: F 119 ASP cc_start: 0.7657 (t0) cc_final: 0.7382 (m-30) REVERT: F 132 ARG cc_start: 0.7927 (mtm-85) cc_final: 0.7712 (ptp90) REVERT: H 9 TRP cc_start: 0.7930 (OUTLIER) cc_final: 0.7511 (p90) REVERT: H 36 GLN cc_start: 0.7823 (tm-30) cc_final: 0.7482 (tm-30) REVERT: H 102 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7021 (mp0) REVERT: H 117 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8819 (OUTLIER) REVERT: J 196 MET cc_start: 0.6223 (pp-130) cc_final: 0.5662 (mtp) REVERT: J 239 ARG cc_start: 0.7060 (ttp80) cc_final: 0.6797 (ttp80) REVERT: K 95 MET cc_start: 0.6378 (OUTLIER) cc_final: 0.5663 (pmm) REVERT: L 75 GLN cc_start: 0.8067 (tt0) cc_final: 0.7676 (tt0) REVERT: L 117 MET cc_start: 0.7624 (tpp) cc_final: 0.7369 (mmt) outliers start: 107 outliers final: 35 residues processed: 392 average time/residue: 1.4084 time to fit residues: 639.9376 Evaluate side-chains 298 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 255 time to evaluate : 2.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 166 MET Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 370 LEU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 539 ASP Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 807 ASP Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 139 PHE Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 91 GLU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain G residue 88 LYS Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 46 THR Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 87 ILE Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 189 ILE Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 142 optimal weight: 3.9990 chunk 79 optimal weight: 0.1980 chunk 213 optimal weight: 2.9990 chunk 174 optimal weight: 0.8980 chunk 70 optimal weight: 3.9990 chunk 256 optimal weight: 5.9990 chunk 277 optimal weight: 0.7980 chunk 228 optimal weight: 0.6980 chunk 254 optimal weight: 1.9990 chunk 87 optimal weight: 0.8980 chunk 205 optimal weight: 2.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 642 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 727 ASN ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 107 GLN C 158 GLN D 30 GLN D 197 GLN E 59 ASN F 111 GLN H 27 HIS ** H 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 111 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.4436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 28710 Z= 0.179 Angle : 0.573 10.214 40360 Z= 0.293 Chirality : 0.037 0.213 4832 Planarity : 0.004 0.063 3869 Dihedral : 19.598 178.805 7898 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 9.91 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.51 % Favored : 94.45 % Rotamer: Outliers : 4.36 % Allowed : 18.51 % Favored : 77.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -0.99 (0.17), residues: 2485 helix: 0.86 (0.16), residues: 1047 sheet: 0.31 (0.26), residues: 385 loop : -2.73 (0.16), residues: 1053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP H 118 HIS 0.006 0.001 HIS K 41 PHE 0.023 0.001 PHE K 60 TYR 0.012 0.001 TYR G 41 ARG 0.007 0.001 ARG F 122 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 384 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 284 time to evaluate : 2.860 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 191 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7491 (mpp) REVERT: B 684 MET cc_start: 0.7336 (tpp) cc_final: 0.6996 (mmt) REVERT: B 853 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8141 (mmt-90) REVERT: C 33 MET cc_start: 0.6926 (tmm) cc_final: 0.6699 (tmm) REVERT: C 114 MET cc_start: 0.8095 (tpp) cc_final: 0.7855 (tpt) REVERT: C 129 MET cc_start: 0.7400 (tpt) cc_final: 0.6602 (tpp) REVERT: D 143 TYR cc_start: 0.7335 (m-80) cc_final: 0.7019 (m-80) REVERT: F 119 ASP cc_start: 0.7569 (t0) cc_final: 0.7314 (m-30) REVERT: F 132 ARG cc_start: 0.7877 (mtm-85) cc_final: 0.7589 (ptp90) REVERT: F 149 ASP cc_start: 0.6874 (p0) cc_final: 0.6396 (p0) REVERT: G 100 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.8063 (mm) REVERT: H 9 TRP cc_start: 0.7736 (OUTLIER) cc_final: 0.6982 (p90) REVERT: H 10 GLN cc_start: 0.7179 (OUTLIER) cc_final: 0.6888 (tt0) REVERT: H 70 ASN cc_start: 0.7063 (m-40) cc_final: 0.6549 (m-40) REVERT: H 102 GLU cc_start: 0.8058 (mp0) cc_final: 0.6972 (mp0) REVERT: J 51 GLU cc_start: 0.7300 (pm20) cc_final: 0.6979 (pm20) REVERT: J 189 ILE cc_start: 0.7913 (OUTLIER) cc_final: 0.7649 (mm) REVERT: J 196 MET cc_start: 0.6372 (pp-130) cc_final: 0.5857 (mtp) REVERT: J 225 MET cc_start: 0.5943 (tpp) cc_final: 0.5248 (tpp) REVERT: J 268 ASP cc_start: 0.8193 (m-30) cc_final: 0.7908 (m-30) REVERT: K 95 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.5780 (pmm) REVERT: L 75 GLN cc_start: 0.8175 (tt0) cc_final: 0.7794 (tt0) REVERT: L 84 ARG cc_start: 0.6259 (OUTLIER) cc_final: 0.5819 (ttm170) REVERT: L 117 MET cc_start: 0.7422 (tpp) cc_final: 0.7184 (mmt) outliers start: 100 outliers final: 36 residues processed: 349 average time/residue: 1.3069 time to fit residues: 533.8734 Evaluate side-chains 290 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 246 time to evaluate : 2.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 612 ASN Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 853 ARG Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 24 LEU Chi-restraints excluded: chain G residue 56 HIS Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 10 GLN Chi-restraints excluded: chain H residue 69 VAL Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 120 LYS Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 189 ILE Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 253 optimal weight: 0.6980 chunk 192 optimal weight: 2.9990 chunk 133 optimal weight: 3.9990 chunk 28 optimal weight: 10.0000 chunk 122 optimal weight: 7.9990 chunk 172 optimal weight: 0.7980 chunk 257 optimal weight: 2.9990 chunk 272 optimal weight: 0.5980 chunk 134 optimal weight: 5.9990 chunk 244 optimal weight: 0.9980 chunk 73 optimal weight: 4.9990 overall best weight: 1.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 59 GLN ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN H 27 HIS ** H 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 28 ASN L 111 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7737 moved from start: 0.5344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 28710 Z= 0.249 Angle : 0.619 9.321 40360 Z= 0.319 Chirality : 0.039 0.262 4832 Planarity : 0.004 0.060 3869 Dihedral : 19.633 179.440 7898 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.84 % Favored : 93.12 % Rotamer: Outliers : 5.31 % Allowed : 19.43 % Favored : 75.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -0.82 (0.17), residues: 2485 helix: 0.97 (0.16), residues: 1043 sheet: 0.43 (0.26), residues: 385 loop : -2.60 (0.17), residues: 1057 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP H 118 HIS 0.006 0.001 HIS K 41 PHE 0.017 0.001 PHE I 45 TYR 0.014 0.002 TYR D 150 ARG 0.008 0.001 ARG F 122 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 398 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 276 time to evaluate : 2.634 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 191 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7609 (mpp) REVERT: B 629 MET cc_start: 0.7728 (mmm) cc_final: 0.7520 (ttt) REVERT: B 684 MET cc_start: 0.7423 (tpp) cc_final: 0.7108 (mmt) REVERT: B 700 ILE cc_start: 0.7338 (mm) cc_final: 0.7136 (mm) REVERT: B 857 ILE cc_start: 0.8814 (OUTLIER) cc_final: 0.8496 (mp) REVERT: C 129 MET cc_start: 0.7458 (tpt) cc_final: 0.6576 (tpp) REVERT: D 143 TYR cc_start: 0.7355 (m-80) cc_final: 0.6991 (m-80) REVERT: D 272 ASP cc_start: 0.7043 (t70) cc_final: 0.6833 (p0) REVERT: E 79 ASN cc_start: 0.8275 (p0) cc_final: 0.8003 (p0) REVERT: F 119 ASP cc_start: 0.7594 (t0) cc_final: 0.7209 (m-30) REVERT: F 149 ASP cc_start: 0.7069 (p0) cc_final: 0.6573 (p0) REVERT: G 97 ILE cc_start: 0.9137 (OUTLIER) cc_final: 0.8783 (mt) REVERT: G 100 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8143 (mm) REVERT: H 9 TRP cc_start: 0.7828 (OUTLIER) cc_final: 0.7088 (p90) REVERT: H 10 GLN cc_start: 0.7203 (OUTLIER) cc_final: 0.6932 (tt0) REVERT: J 5 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7942 (mt) REVERT: J 51 GLU cc_start: 0.7290 (pm20) cc_final: 0.6863 (pm20) REVERT: J 144 LYS cc_start: 0.7839 (pptt) cc_final: 0.7380 (mmpt) REVERT: J 196 MET cc_start: 0.6836 (pp-130) cc_final: 0.6449 (mtp) REVERT: J 225 MET cc_start: 0.5699 (tpp) cc_final: 0.5396 (tpp) REVERT: J 239 ARG cc_start: 0.7129 (ttp80) cc_final: 0.6706 (ttp80) REVERT: K 16 GLN cc_start: 0.8164 (tp40) cc_final: 0.7892 (tp-100) REVERT: K 95 MET cc_start: 0.6349 (OUTLIER) cc_final: 0.5612 (pmm) REVERT: L 63 LYS cc_start: 0.7724 (mmpt) cc_final: 0.7295 (mmmm) REVERT: L 84 ARG cc_start: 0.6426 (OUTLIER) cc_final: 0.5994 (ttm170) REVERT: L 117 MET cc_start: 0.7515 (tpp) cc_final: 0.7294 (mmt) outliers start: 122 outliers final: 47 residues processed: 364 average time/residue: 1.3262 time to fit residues: 566.0793 Evaluate side-chains 301 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 245 time to evaluate : 2.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 161 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 207 ASN Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 313 ILE Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 539 ASP Chi-restraints excluded: chain B residue 621 LYS Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 817 VAL Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain G residue 24 LEU Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 56 HIS Chi-restraints excluded: chain G residue 97 ILE Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 10 GLN Chi-restraints excluded: chain H residue 69 VAL Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 112 THR Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 189 ILE Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 279 MET Chi-restraints excluded: chain K residue 15 ARG Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 227 optimal weight: 0.7980 chunk 154 optimal weight: 0.8980 chunk 3 optimal weight: 3.9990 chunk 202 optimal weight: 1.9990 chunk 112 optimal weight: 3.9990 chunk 232 optimal weight: 0.1980 chunk 188 optimal weight: 1.9990 chunk 0 optimal weight: 5.9990 chunk 139 optimal weight: 1.9990 chunk 244 optimal weight: 0.5980 chunk 68 optimal weight: 2.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN D 135 GLN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN H 27 HIS ** H 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 111 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.5653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 28710 Z= 0.197 Angle : 0.582 9.776 40360 Z= 0.297 Chirality : 0.037 0.224 4832 Planarity : 0.004 0.056 3869 Dihedral : 19.544 179.527 7898 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.75 % Favored : 94.21 % Rotamer: Outliers : 5.31 % Allowed : 20.47 % Favored : 74.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.17), residues: 2485 helix: 1.21 (0.17), residues: 1038 sheet: 0.57 (0.26), residues: 385 loop : -2.51 (0.17), residues: 1062 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP H 118 HIS 0.005 0.001 HIS K 41 PHE 0.017 0.001 PHE C 153 TYR 0.013 0.001 TYR H 66 ARG 0.010 0.001 ARG I 136 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 384 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 262 time to evaluate : 2.882 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: B 191 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.7723 (mpp) REVERT: B 389 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8717 (mt) REVERT: B 684 MET cc_start: 0.7385 (OUTLIER) cc_final: 0.7068 (mmt) REVERT: B 700 ILE cc_start: 0.7350 (mm) cc_final: 0.7146 (mm) REVERT: B 727 ASN cc_start: 0.6706 (OUTLIER) cc_final: 0.5946 (m-40) REVERT: B 857 ILE cc_start: 0.8799 (OUTLIER) cc_final: 0.8489 (mp) REVERT: C 129 MET cc_start: 0.7561 (tpt) cc_final: 0.6610 (tpp) REVERT: D 3 ARG cc_start: 0.8109 (mmm160) cc_final: 0.7865 (mmm160) REVERT: D 143 TYR cc_start: 0.7346 (m-80) cc_final: 0.7078 (m-80) REVERT: D 175 MET cc_start: 0.5070 (OUTLIER) cc_final: 0.4579 (mtm) REVERT: D 272 ASP cc_start: 0.7130 (t70) cc_final: 0.6854 (p0) REVERT: F 119 ASP cc_start: 0.7520 (t0) cc_final: 0.7163 (m-30) REVERT: F 149 ASP cc_start: 0.7138 (p0) cc_final: 0.6684 (p0) REVERT: H 9 TRP cc_start: 0.7855 (OUTLIER) cc_final: 0.7137 (p90) REVERT: H 101 GLN cc_start: 0.8085 (pt0) cc_final: 0.7881 (tt0) REVERT: I 114 GLU cc_start: 0.7278 (pm20) cc_final: 0.7027 (pm20) REVERT: I 141 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7790 (mm) REVERT: I 227 ASP cc_start: 0.7186 (OUTLIER) cc_final: 0.6778 (m-30) REVERT: J 144 LYS cc_start: 0.7859 (pptt) cc_final: 0.7463 (mmpt) REVERT: J 196 MET cc_start: 0.6935 (pp-130) cc_final: 0.6570 (mtp) REVERT: K 15 ARG cc_start: 0.6039 (OUTLIER) cc_final: 0.5617 (tpm170) REVERT: K 19 ASN cc_start: 0.8280 (m-40) cc_final: 0.8065 (m-40) REVERT: K 28 ASN cc_start: 0.8392 (t0) cc_final: 0.7736 (m-40) REVERT: K 95 MET cc_start: 0.6393 (OUTLIER) cc_final: 0.5586 (pmm) REVERT: L 63 LYS cc_start: 0.7744 (mmtt) cc_final: 0.7397 (mmmm) REVERT: L 84 ARG cc_start: 0.6426 (OUTLIER) cc_final: 0.6000 (ttm170) REVERT: L 121 GLU cc_start: 0.6630 (pp20) cc_final: 0.6226 (pm20) outliers start: 122 outliers final: 64 residues processed: 347 average time/residue: 1.2557 time to fit residues: 518.8556 Evaluate side-chains 316 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 240 time to evaluate : 2.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 110 LYS Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 389 LEU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 612 ASN Chi-restraints excluded: chain B residue 683 LEU Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 129 ILE Chi-restraints excluded: chain D residue 138 ASP Chi-restraints excluded: chain D residue 158 THR Chi-restraints excluded: chain D residue 175 MET Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 24 LEU Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 56 HIS Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 69 VAL Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 108 LEU Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain I residue 227 ASP Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 74 ASP Chi-restraints excluded: chain J residue 125 ASP Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain J residue 233 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 279 MET Chi-restraints excluded: chain K residue 15 ARG Chi-restraints excluded: chain K residue 67 VAL Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 108 ASN Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 91 optimal weight: 3.9990 chunk 245 optimal weight: 1.9990 chunk 53 optimal weight: 0.9980 chunk 160 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 272 optimal weight: 0.6980 chunk 226 optimal weight: 0.0770 chunk 126 optimal weight: 1.9990 chunk 22 optimal weight: 4.9990 chunk 90 optimal weight: 0.8980 chunk 143 optimal weight: 1.9990 overall best weight: 0.9340 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 392 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN D 99 ASN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN H 27 HIS H 128 GLN ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7755 moved from start: 0.5918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 28710 Z= 0.202 Angle : 0.587 10.382 40360 Z= 0.301 Chirality : 0.037 0.236 4832 Planarity : 0.004 0.054 3869 Dihedral : 19.472 179.205 7898 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 9.98 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.76 % Favored : 93.20 % Rotamer: Outliers : 5.44 % Allowed : 21.73 % Favored : 72.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.17), residues: 2485 helix: 1.32 (0.17), residues: 1041 sheet: 0.58 (0.26), residues: 385 loop : -2.45 (0.17), residues: 1059 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP H 118 HIS 0.006 0.001 HIS K 41 PHE 0.014 0.001 PHE C 153 TYR 0.021 0.001 TYR J 160 ARG 0.009 0.001 ARG J 239 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 384 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 259 time to evaluate : 2.700 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: B 191 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.7787 (mpp) REVERT: B 389 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8719 (mt) REVERT: B 684 MET cc_start: 0.7463 (OUTLIER) cc_final: 0.7025 (mmt) REVERT: B 700 ILE cc_start: 0.7390 (mm) cc_final: 0.7186 (mm) REVERT: B 857 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8540 (mp) REVERT: C 117 MET cc_start: 0.7325 (OUTLIER) cc_final: 0.7028 (mpm) REVERT: C 129 MET cc_start: 0.7688 (tpt) cc_final: 0.6696 (tpp) REVERT: D 3 ARG cc_start: 0.8123 (mmm160) cc_final: 0.7798 (mmm160) REVERT: D 143 TYR cc_start: 0.7263 (m-80) cc_final: 0.7027 (m-80) REVERT: D 272 ASP cc_start: 0.7082 (t70) cc_final: 0.6847 (p0) REVERT: D 278 GLN cc_start: 0.6114 (mt0) cc_final: 0.5840 (mt0) REVERT: F 119 ASP cc_start: 0.7499 (t0) cc_final: 0.7158 (m-30) REVERT: F 149 ASP cc_start: 0.7287 (p0) cc_final: 0.6813 (p0) REVERT: H 9 TRP cc_start: 0.7980 (OUTLIER) cc_final: 0.7107 (p90) REVERT: H 74 LYS cc_start: 0.9225 (pttp) cc_final: 0.9019 (pttp) REVERT: I 35 MET cc_start: 0.8604 (tmt) cc_final: 0.8032 (tmt) REVERT: I 141 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7620 (mt) REVERT: I 227 ASP cc_start: 0.7208 (OUTLIER) cc_final: 0.6810 (m-30) REVERT: J 5 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7880 (mt) REVERT: J 48 ASN cc_start: 0.8027 (OUTLIER) cc_final: 0.7787 (p0) REVERT: J 196 MET cc_start: 0.6895 (pp-130) cc_final: 0.6575 (mtp) REVERT: J 239 ARG cc_start: 0.7389 (ttp80) cc_final: 0.7091 (tmm-80) REVERT: J 268 ASP cc_start: 0.8325 (m-30) cc_final: 0.8030 (OUTLIER) REVERT: K 16 GLN cc_start: 0.8029 (tp40) cc_final: 0.7798 (tp40) REVERT: K 28 ASN cc_start: 0.8373 (t0) cc_final: 0.7808 (m-40) REVERT: K 95 MET cc_start: 0.6427 (OUTLIER) cc_final: 0.5700 (pmm) REVERT: L 63 LYS cc_start: 0.7774 (mmtt) cc_final: 0.7432 (mmmm) REVERT: L 84 ARG cc_start: 0.6427 (OUTLIER) cc_final: 0.6017 (ttm170) outliers start: 125 outliers final: 65 residues processed: 343 average time/residue: 1.3217 time to fit residues: 534.5717 Evaluate side-chains 315 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 239 time to evaluate : 2.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 161 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 207 ASN Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 313 ILE Chi-restraints excluded: chain B residue 389 LEU Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 612 ASN Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 117 MET Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 24 LEU Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 56 HIS Chi-restraints excluded: chain G residue 94 THR Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 141 LEU Chi-restraints excluded: chain I residue 227 ASP Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 74 ASP Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain J residue 233 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 279 MET Chi-restraints excluded: chain K residue 15 ARG Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain L residue 6 ASN Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 263 optimal weight: 3.9990 chunk 30 optimal weight: 2.9990 chunk 155 optimal weight: 7.9990 chunk 199 optimal weight: 1.9990 chunk 154 optimal weight: 0.6980 chunk 229 optimal weight: 0.7980 chunk 152 optimal weight: 2.9990 chunk 271 optimal weight: 0.0970 chunk 170 optimal weight: 4.9990 chunk 165 optimal weight: 0.9980 chunk 125 optimal weight: 0.3980 overall best weight: 0.5978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 323 ASN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN D 135 GLN ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN H 27 HIS ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 19 ASN L 111 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.6014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 28710 Z= 0.166 Angle : 0.571 10.612 40360 Z= 0.292 Chirality : 0.037 0.212 4832 Planarity : 0.004 0.053 3869 Dihedral : 19.400 179.549 7898 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 9.29 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.84 % Favored : 94.12 % Rotamer: Outliers : 4.18 % Allowed : 23.17 % Favored : 72.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.17), residues: 2485 helix: 1.40 (0.17), residues: 1048 sheet: 0.51 (0.26), residues: 401 loop : -2.42 (0.17), residues: 1036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.001 TRP H 118 HIS 0.006 0.001 HIS K 41 PHE 0.013 0.001 PHE C 153 TYR 0.011 0.001 TYR K 36 ARG 0.009 0.000 ARG D 76 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 357 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 261 time to evaluate : 2.927 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: B 461 LYS cc_start: 0.8606 (mppt) cc_final: 0.8138 (mtmt) REVERT: B 684 MET cc_start: 0.7630 (OUTLIER) cc_final: 0.7244 (mmt) REVERT: B 718 LYS cc_start: 0.7769 (pmtt) cc_final: 0.7537 (tptp) REVERT: B 727 ASN cc_start: 0.6293 (OUTLIER) cc_final: 0.5548 (m-40) REVERT: B 857 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8513 (mp) REVERT: C 117 MET cc_start: 0.7376 (mpt) cc_final: 0.7081 (mpm) REVERT: C 129 MET cc_start: 0.7577 (tpt) cc_final: 0.6597 (tpp) REVERT: D 278 GLN cc_start: 0.6056 (mt0) cc_final: 0.5845 (mt0) REVERT: F 119 ASP cc_start: 0.7472 (t0) cc_final: 0.7164 (m-30) REVERT: F 125 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.6447 (ptp-170) REVERT: F 149 ASP cc_start: 0.7266 (p0) cc_final: 0.6786 (p0) REVERT: H 9 TRP cc_start: 0.8012 (OUTLIER) cc_final: 0.7094 (p90) REVERT: I 227 ASP cc_start: 0.7148 (OUTLIER) cc_final: 0.6757 (m-30) REVERT: J 48 ASN cc_start: 0.8173 (OUTLIER) cc_final: 0.7816 (p0) REVERT: J 196 MET cc_start: 0.6888 (pp-130) cc_final: 0.6547 (mtp) REVERT: J 239 ARG cc_start: 0.7393 (ttp80) cc_final: 0.6993 (tmm-80) REVERT: J 268 ASP cc_start: 0.8281 (m-30) cc_final: 0.8078 (m-30) REVERT: K 15 ARG cc_start: 0.5998 (OUTLIER) cc_final: 0.5647 (tpm170) REVERT: K 28 ASN cc_start: 0.8323 (t0) cc_final: 0.7804 (m-40) REVERT: K 95 MET cc_start: 0.6395 (OUTLIER) cc_final: 0.5701 (pmm) REVERT: L 63 LYS cc_start: 0.7819 (mmtt) cc_final: 0.7417 (mmmm) REVERT: L 84 ARG cc_start: 0.6391 (OUTLIER) cc_final: 0.5982 (ttm170) REVERT: L 121 GLU cc_start: 0.6652 (pp20) cc_final: 0.6274 (pm20) outliers start: 96 outliers final: 54 residues processed: 328 average time/residue: 1.2767 time to fit residues: 495.9543 Evaluate side-chains 306 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 242 time to evaluate : 2.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 345 ASN Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 621 LYS Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 770 LEU Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain D residue 236 ILE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 60 LEU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 21 LEU Chi-restraints excluded: chain G residue 24 LEU Chi-restraints excluded: chain G residue 56 HIS Chi-restraints excluded: chain G residue 94 THR Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 149 CYS Chi-restraints excluded: chain I residue 227 ASP Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain K residue 15 ARG Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 108 ASN Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain L residue 6 ASN Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 168 optimal weight: 0.9980 chunk 108 optimal weight: 3.9990 chunk 162 optimal weight: 3.9990 chunk 81 optimal weight: 0.9980 chunk 53 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 chunk 172 optimal weight: 9.9990 chunk 185 optimal weight: 2.9990 chunk 134 optimal weight: 5.9990 chunk 25 optimal weight: 2.9990 chunk 213 optimal weight: 0.8980 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 48 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 107 GLN D 30 GLN G 28 GLN H 27 HIS ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 39 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7828 moved from start: 0.6561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 28710 Z= 0.299 Angle : 0.679 12.024 40360 Z= 0.348 Chirality : 0.041 0.280 4832 Planarity : 0.005 0.067 3869 Dihedral : 19.564 179.483 7898 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.28 % Favored : 92.60 % Rotamer: Outliers : 4.92 % Allowed : 22.82 % Favored : 72.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.17), residues: 2485 helix: 1.11 (0.16), residues: 1048 sheet: 0.49 (0.27), residues: 372 loop : -2.44 (0.17), residues: 1065 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP H 118 HIS 0.012 0.001 HIS K 41 PHE 0.017 0.002 PHE C 166 TYR 0.022 0.002 TYR K 36 ARG 0.012 0.001 ARG D 76 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 248 time to evaluate : 2.548 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: B 684 MET cc_start: 0.7394 (OUTLIER) cc_final: 0.7072 (mmt) REVERT: B 718 LYS cc_start: 0.7837 (pmtt) cc_final: 0.7532 (tptp) REVERT: B 857 ILE cc_start: 0.8883 (OUTLIER) cc_final: 0.8587 (mp) REVERT: C 117 MET cc_start: 0.7579 (OUTLIER) cc_final: 0.7272 (mpm) REVERT: C 129 MET cc_start: 0.7481 (tpt) cc_final: 0.7002 (tpp) REVERT: C 140 MET cc_start: 0.2547 (pmm) cc_final: -0.0158 (mtt) REVERT: D 135 GLN cc_start: 0.7813 (mm-40) cc_final: 0.6947 (pm20) REVERT: D 278 GLN cc_start: 0.6705 (mt0) cc_final: 0.6499 (mt0) REVERT: F 119 ASP cc_start: 0.7459 (t0) cc_final: 0.7085 (m-30) REVERT: F 125 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.6838 (ptp-170) REVERT: F 149 ASP cc_start: 0.7499 (p0) cc_final: 0.7035 (p0) REVERT: G 100 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8184 (mm) REVERT: H 9 TRP cc_start: 0.7888 (OUTLIER) cc_final: 0.6875 (p90) REVERT: I 114 GLU cc_start: 0.7361 (pm20) cc_final: 0.7111 (pm20) REVERT: I 119 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8865 (tt) REVERT: J 48 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7563 (p0) REVERT: J 196 MET cc_start: 0.6983 (pp-130) cc_final: 0.6772 (mtp) REVERT: J 239 ARG cc_start: 0.7468 (ttp80) cc_final: 0.7110 (tmm-80) REVERT: J 268 ASP cc_start: 0.8484 (m-30) cc_final: 0.8137 (OUTLIER) REVERT: K 16 GLN cc_start: 0.8207 (tp40) cc_final: 0.7969 (tp-100) REVERT: K 28 ASN cc_start: 0.8300 (t0) cc_final: 0.7758 (m-40) REVERT: K 95 MET cc_start: 0.6599 (OUTLIER) cc_final: 0.5832 (pmm) REVERT: K 112 SER cc_start: 0.7224 (OUTLIER) cc_final: 0.6948 (m) REVERT: L 63 LYS cc_start: 0.7966 (mmtt) cc_final: 0.7663 (mmmm) REVERT: L 75 GLN cc_start: 0.8480 (tt0) cc_final: 0.8028 (tt0) REVERT: L 84 ARG cc_start: 0.6589 (OUTLIER) cc_final: 0.6207 (ttm170) outliers start: 113 outliers final: 59 residues processed: 335 average time/residue: 1.3307 time to fit residues: 524.1195 Evaluate side-chains 305 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 236 time to evaluate : 2.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 161 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 207 ASN Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 313 ILE Chi-restraints excluded: chain B residue 323 ASN Chi-restraints excluded: chain B residue 345 ASN Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 612 ASN Chi-restraints excluded: chain B residue 683 LEU Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 706 VAL Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 117 MET Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 16 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 94 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 69 VAL Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 149 CYS Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 74 ASP Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 214 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain K residue 15 ARG Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain L residue 6 ASN Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 247 optimal weight: 0.9990 chunk 260 optimal weight: 1.9990 chunk 237 optimal weight: 3.9990 chunk 253 optimal weight: 0.7980 chunk 152 optimal weight: 0.7980 chunk 110 optimal weight: 2.9990 chunk 198 optimal weight: 0.9990 chunk 77 optimal weight: 3.9990 chunk 228 optimal weight: 0.9980 chunk 239 optimal weight: 4.9990 chunk 252 optimal weight: 1.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 48 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN H 27 HIS ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 286 HIS L 111 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.6599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 28710 Z= 0.207 Angle : 0.624 12.470 40360 Z= 0.318 Chirality : 0.038 0.227 4832 Planarity : 0.004 0.054 3869 Dihedral : 19.476 179.265 7898 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.56 % Favored : 93.40 % Rotamer: Outliers : 3.75 % Allowed : 24.78 % Favored : 71.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.17), residues: 2485 helix: 1.21 (0.17), residues: 1052 sheet: 0.60 (0.27), residues: 365 loop : -2.36 (0.17), residues: 1068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.002 TRP H 118 HIS 0.007 0.001 HIS K 41 PHE 0.009 0.001 PHE C 153 TYR 0.024 0.002 TYR K 37 ARG 0.008 0.001 ARG J 239 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 253 time to evaluate : 2.658 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: B 191 MET cc_start: 0.8520 (OUTLIER) cc_final: 0.7804 (mpp) REVERT: B 461 LYS cc_start: 0.8702 (mppt) cc_final: 0.8186 (mtmm) REVERT: B 581 ILE cc_start: 0.8682 (OUTLIER) cc_final: 0.8437 (tp) REVERT: B 684 MET cc_start: 0.7585 (OUTLIER) cc_final: 0.7244 (mmt) REVERT: B 718 LYS cc_start: 0.7717 (pmtt) cc_final: 0.7434 (tptp) REVERT: B 727 ASN cc_start: 0.6481 (OUTLIER) cc_final: 0.5933 (m-40) REVERT: B 857 ILE cc_start: 0.8862 (OUTLIER) cc_final: 0.8584 (mp) REVERT: C 33 MET cc_start: 0.6785 (tmm) cc_final: 0.6199 (tmm) REVERT: C 117 MET cc_start: 0.7619 (OUTLIER) cc_final: 0.7323 (mpm) REVERT: C 129 MET cc_start: 0.7317 (tpt) cc_final: 0.7040 (tpp) REVERT: C 140 MET cc_start: 0.2497 (pmm) cc_final: -0.0049 (mtt) REVERT: D 135 GLN cc_start: 0.7728 (mm-40) cc_final: 0.6537 (pp30) REVERT: E 103 MET cc_start: 0.7144 (OUTLIER) cc_final: 0.6923 (mmt) REVERT: F 119 ASP cc_start: 0.7484 (t0) cc_final: 0.7145 (m-30) REVERT: F 125 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.6569 (ptp-170) REVERT: F 149 ASP cc_start: 0.7485 (p0) cc_final: 0.7010 (p0) REVERT: H 9 TRP cc_start: 0.7893 (OUTLIER) cc_final: 0.6617 (p90) REVERT: I 39 THR cc_start: 0.8653 (m) cc_final: 0.8440 (p) REVERT: I 119 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8861 (tt) REVERT: J 48 ASN cc_start: 0.8296 (OUTLIER) cc_final: 0.8054 (p0) REVERT: J 196 MET cc_start: 0.6912 (pp-130) cc_final: 0.6688 (mtp) REVERT: J 239 ARG cc_start: 0.7478 (ttp80) cc_final: 0.7133 (tmm-80) REVERT: J 268 ASP cc_start: 0.8469 (m-30) cc_final: 0.8137 (OUTLIER) REVERT: K 28 ASN cc_start: 0.8274 (t0) cc_final: 0.7833 (m-40) REVERT: K 95 MET cc_start: 0.6613 (OUTLIER) cc_final: 0.5853 (pmm) REVERT: K 112 SER cc_start: 0.7217 (OUTLIER) cc_final: 0.6941 (m) REVERT: L 75 GLN cc_start: 0.8451 (tt0) cc_final: 0.8017 (tt0) REVERT: L 84 ARG cc_start: 0.6547 (OUTLIER) cc_final: 0.6144 (ttm170) outliers start: 86 outliers final: 50 residues processed: 313 average time/residue: 1.3907 time to fit residues: 509.2615 Evaluate side-chains 302 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 239 time to evaluate : 2.512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 345 ASN Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 581 ILE Chi-restraints excluded: chain B residue 621 LYS Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 117 MET Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 103 MET Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 94 THR Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 149 CYS Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain L residue 6 ASN Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 166 optimal weight: 1.9990 chunk 267 optimal weight: 0.4980 chunk 163 optimal weight: 2.9990 chunk 127 optimal weight: 3.9990 chunk 186 optimal weight: 3.9990 chunk 280 optimal weight: 0.6980 chunk 258 optimal weight: 2.9990 chunk 223 optimal weight: 0.8980 chunk 23 optimal weight: 6.9990 chunk 172 optimal weight: 5.9990 chunk 137 optimal weight: 0.2980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN ** G 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 HIS ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.6703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 28710 Z= 0.207 Angle : 0.635 12.125 40360 Z= 0.324 Chirality : 0.038 0.232 4832 Planarity : 0.004 0.054 3869 Dihedral : 19.474 179.204 7898 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 10.70 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.32 % Favored : 92.64 % Rotamer: Outliers : 3.53 % Allowed : 25.26 % Favored : 71.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.17), residues: 2485 helix: 1.17 (0.17), residues: 1064 sheet: 0.67 (0.27), residues: 364 loop : -2.35 (0.17), residues: 1057 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.077 0.002 TRP H 118 HIS 0.006 0.001 HIS K 41 PHE 0.017 0.001 PHE L 52 TYR 0.033 0.001 TYR D 143 ARG 0.007 0.000 ARG J 239 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4970 Ramachandran restraints generated. 2485 Oldfield, 0 Emsley, 2485 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 248 time to evaluate : 3.016 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: B 191 MET cc_start: 0.8520 (OUTLIER) cc_final: 0.7795 (mpp) REVERT: B 461 LYS cc_start: 0.8714 (mppt) cc_final: 0.8220 (mtmm) REVERT: B 581 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8440 (tp) REVERT: B 684 MET cc_start: 0.7593 (OUTLIER) cc_final: 0.7150 (mmt) REVERT: B 718 LYS cc_start: 0.7656 (pmtt) cc_final: 0.7421 (tptp) REVERT: B 857 ILE cc_start: 0.8864 (OUTLIER) cc_final: 0.8570 (mp) REVERT: C 33 MET cc_start: 0.6726 (tmm) cc_final: 0.6120 (tmm) REVERT: C 117 MET cc_start: 0.7648 (OUTLIER) cc_final: 0.7347 (mpm) REVERT: C 129 MET cc_start: 0.7273 (tpt) cc_final: 0.7059 (tpp) REVERT: C 140 MET cc_start: 0.2713 (pmm) cc_final: 0.0056 (mtt) REVERT: D 135 GLN cc_start: 0.7694 (mm-40) cc_final: 0.6887 (pm20) REVERT: E 103 MET cc_start: 0.7305 (OUTLIER) cc_final: 0.7073 (mmt) REVERT: F 119 ASP cc_start: 0.7468 (t0) cc_final: 0.7149 (m-30) REVERT: F 125 ARG cc_start: 0.8281 (OUTLIER) cc_final: 0.6519 (ptp-170) REVERT: F 149 ASP cc_start: 0.7493 (p0) cc_final: 0.7019 (p0) REVERT: H 9 TRP cc_start: 0.7996 (OUTLIER) cc_final: 0.6740 (p90) REVERT: H 43 LYS cc_start: 0.6936 (tmtt) cc_final: 0.6623 (tptt) REVERT: H 105 SER cc_start: 0.7092 (OUTLIER) cc_final: 0.6877 (p) REVERT: I 39 THR cc_start: 0.8628 (m) cc_final: 0.8425 (p) REVERT: J 48 ASN cc_start: 0.8303 (OUTLIER) cc_final: 0.8027 (p0) REVERT: J 196 MET cc_start: 0.6900 (pp-130) cc_final: 0.6643 (mtp) REVERT: J 239 ARG cc_start: 0.7491 (ttp80) cc_final: 0.7139 (tmm-80) REVERT: J 268 ASP cc_start: 0.8358 (m-30) cc_final: 0.8075 (OUTLIER) REVERT: K 20 LEU cc_start: 0.8616 (tp) cc_final: 0.8408 (tm) REVERT: K 28 ASN cc_start: 0.8203 (t0) cc_final: 0.7763 (m-40) REVERT: K 95 MET cc_start: 0.6546 (OUTLIER) cc_final: 0.5832 (pmm) REVERT: K 111 LYS cc_start: 0.5700 (mptt) cc_final: 0.5397 (mttp) REVERT: K 112 SER cc_start: 0.7077 (OUTLIER) cc_final: 0.6789 (m) REVERT: L 63 LYS cc_start: 0.8001 (mmtt) cc_final: 0.7630 (mmmm) REVERT: L 84 ARG cc_start: 0.6536 (OUTLIER) cc_final: 0.6154 (ttm170) outliers start: 81 outliers final: 57 residues processed: 305 average time/residue: 1.3473 time to fit residues: 480.4789 Evaluate side-chains 307 residues out of total 2296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 238 time to evaluate : 2.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 161 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 191 MET Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 295 THR Chi-restraints excluded: chain B residue 345 ASN Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 430 MET Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 581 ILE Chi-restraints excluded: chain B residue 612 ASN Chi-restraints excluded: chain B residue 621 LYS Chi-restraints excluded: chain B residue 684 MET Chi-restraints excluded: chain B residue 727 ASN Chi-restraints excluded: chain B residue 770 LEU Chi-restraints excluded: chain B residue 855 VAL Chi-restraints excluded: chain B residue 857 ILE Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 57 HIS Chi-restraints excluded: chain C residue 93 VAL Chi-restraints excluded: chain C residue 111 LEU Chi-restraints excluded: chain C residue 117 MET Chi-restraints excluded: chain C residue 118 THR Chi-restraints excluded: chain C residue 149 VAL Chi-restraints excluded: chain D residue 11 CYS Chi-restraints excluded: chain D residue 103 CYS Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 208 PHE Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 59 ASN Chi-restraints excluded: chain E residue 79 ASN Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 103 MET Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain F residue 120 ILE Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain G residue 16 THR Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 94 THR Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 9 TRP Chi-restraints excluded: chain H residue 75 ASP Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 80 SER Chi-restraints excluded: chain H residue 105 SER Chi-restraints excluded: chain H residue 124 GLU Chi-restraints excluded: chain I residue 49 HIS Chi-restraints excluded: chain I residue 80 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 149 CYS Chi-restraints excluded: chain J residue 5 LEU Chi-restraints excluded: chain J residue 48 ASN Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain J residue 156 LEU Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain K residue 11 GLU Chi-restraints excluded: chain K residue 95 MET Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain L residue 6 ASN Chi-restraints excluded: chain L residue 52 PHE Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 84 ARG Chi-restraints excluded: chain L residue 112 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 282 random chunks: chunk 177 optimal weight: 3.9990 chunk 238 optimal weight: 3.9990 chunk 68 optimal weight: 2.9990 chunk 206 optimal weight: 0.7980 chunk 33 optimal weight: 5.9990 chunk 62 optimal weight: 0.9990 chunk 224 optimal weight: 2.9990 chunk 93 optimal weight: 3.9990 chunk 230 optimal weight: 0.6980 chunk 28 optimal weight: 9.9990 chunk 41 optimal weight: 0.9980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 GLN G 81 HIS ** G 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 HIS ** I 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 111 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4079 r_free = 0.4079 target = 0.121208 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3567 r_free = 0.3567 target = 0.088654 restraints weight = 58486.659| |-----------------------------------------------------------------------------| r_work (start): 0.3512 rms_B_bonded: 2.48 r_work: 0.3374 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.3374 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3371 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3371 r_free = 0.3371 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3370 r_free = 0.3370 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.03 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3370 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.6924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 28710 Z= 0.261 Angle : 0.668 11.709 40360 Z= 0.343 Chirality : 0.040 0.256 4832 Planarity : 0.004 0.056 3869 Dihedral : 19.550 179.519 7898 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.40 % Favored : 92.56 % Rotamer: Outliers : 3.44 % Allowed : 25.65 % Favored : 70.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.17), residues: 2485 helix: 1.10 (0.17), residues: 1056 sheet: 0.52 (0.27), residues: 366 loop : -2.37 (0.17), residues: 1063 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.091 0.002 TRP H 118 HIS 0.008 0.001 HIS K 41 PHE 0.014 0.001 PHE C 166 TYR 0.031 0.002 TYR D 143 ARG 0.013 0.001 ARG E 37 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10263.50 seconds wall clock time: 184 minutes 27.64 seconds (11067.64 seconds total)