Starting phenix.real_space_refine on Fri Apr 12 12:00:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.48 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ypb_33998/04_2024/7ypb_33998.pdb" } resolution = 3.48 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= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 55 5.49 5 Mg 1 5.21 5 S 106 5.16 5 C 15895 2.51 5 N 4529 2.21 5 O 5038 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 77": "OD1" <-> "OD2" Residue "A GLU 122": "OE1" <-> "OE2" Residue "A ARG 150": "NH1" <-> "NH2" Residue "A ASP 197": "OD1" <-> "OD2" Residue "A ASP 199": "OD1" <-> "OD2" Residue "A ARG 218": "NH1" <-> "NH2" Residue "A GLU 226": "OE1" <-> "OE2" Residue "B ARG 12": "NH1" <-> "NH2" Residue "B ASP 62": "OD1" <-> "OD2" Residue "B TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 72": "OE1" <-> "OE2" Residue "B ASP 135": "OD1" <-> "OD2" Residue "B ARG 150": "NH1" <-> "NH2" Residue "B ARG 158": "NH1" <-> "NH2" Residue "B ARG 170": "NH1" <-> "NH2" Residue "B ARG 218": "NH1" <-> "NH2" Residue "B ARG 219": "NH1" <-> "NH2" Residue "C GLU 7": "OE1" <-> "OE2" Residue "C ASP 14": "OD1" <-> "OD2" Residue "C PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 23": "OD1" <-> "OD2" Residue "C ASP 33": "OD1" <-> "OD2" Residue "C GLU 40": "OE1" <-> "OE2" Residue "C TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 108": "OE1" <-> "OE2" Residue "C GLU 111": "OE1" <-> "OE2" Residue "C ASP 116": "OD1" <-> "OD2" Residue "C ARG 151": "NH1" <-> "NH2" Residue "C ARG 180": "NH1" <-> "NH2" Residue "C PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 200": "NH1" <-> "NH2" Residue "C PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 268": "NH1" <-> "NH2" Residue "C ASP 281": "OD1" <-> "OD2" Residue "C GLU 290": "OE1" <-> "OE2" Residue "C GLU 308": "OE1" <-> "OE2" Residue "C GLU 316": "OE1" <-> "OE2" Residue "C ASP 320": "OD1" <-> "OD2" Residue "C ARG 332": "NH1" <-> "NH2" Residue "C ASP 340": "OD1" <-> "OD2" Residue "C ARG 368": "NH1" <-> "NH2" Residue "C GLU 392": "OE1" <-> "OE2" Residue "C ASP 393": "OD1" <-> "OD2" Residue "C TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 415": "OE1" <-> "OE2" Residue "C ASP 434": "OD1" <-> "OD2" Residue "C ARG 465": "NH1" <-> "NH2" Residue "C ASP 485": "OD1" <-> "OD2" Residue "C PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 540": "NH1" <-> "NH2" Residue "C GLU 541": "OE1" <-> "OE2" Residue "C TYR 605": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 629": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 632": "OD1" <-> "OD2" Residue "C GLU 641": "OE1" <-> "OE2" Residue "C PHE 645": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 648": "OD1" <-> "OD2" Residue "C GLU 738": "OE1" <-> "OE2" Residue "C TYR 810": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 826": "OD1" <-> "OD2" Residue "C ARG 841": "NH1" <-> "NH2" Residue "C ARG 919": "NH1" <-> "NH2" Residue "C ASP 942": "OD1" <-> "OD2" Residue "C GLU 950": "OE1" <-> "OE2" Residue "C GLU 1005": "OE1" <-> "OE2" Residue "C GLU 1012": "OE1" <-> "OE2" Residue "C PHE 1025": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 1040": "OD1" <-> "OD2" Residue "C ASP 1041": "OD1" <-> "OD2" Residue "C ASP 1095": "OD1" <-> "OD2" Residue "C ASP 1154": "OD1" <-> "OD2" Residue "C PHE 1164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 1166": "OD1" <-> "OD2" Residue "C ASP 1188": "OD1" <-> "OD2" Residue "C TYR 1229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 1310": "OD1" <-> "OD2" Residue "C GLU 1321": "OE1" <-> "OE2" Residue "D GLU 42": "OE1" <-> "OE2" Residue "D PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D GLU 86": "OE1" <-> "OE2" Residue "D GLU 136": "OE1" <-> "OE2" Residue "D TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 148": "OE1" <-> "OE2" Residue "D GLU 175": "OE1" <-> "OE2" Residue "D GLU 199": "OE1" <-> "OE2" Residue "D GLU 211": "OE1" <-> "OE2" Residue "D ARG 214": "NH1" <-> "NH2" Residue "D GLU 235": "OE1" <-> "OE2" Residue "D ASP 304": "OD1" <-> "OD2" Residue "D ARG 311": "NH1" <-> "NH2" Residue "D PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 388": "NH1" <-> "NH2" Residue "D GLU 402": "OE1" <-> "OE2" Residue "D ASP 413": "OD1" <-> "OD2" Residue "D TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 497": "OE1" <-> "OE2" Residue "D TYR 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 610": "NH1" <-> "NH2" Residue "D TYR 631": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 656": "OE1" <-> "OE2" Residue "D PHE 719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 802": "OD1" <-> "OD2" Residue "D ASP 812": "OD1" <-> "OD2" Residue "D GLU 827": "OE1" <-> "OE2" Residue "D ASP 837": "OD1" <-> "OD2" Residue "D GLU 846": "OE1" <-> "OE2" Residue "D ARG 860": "NH1" <-> "NH2" Residue "D ARG 901": "NH1" <-> "NH2" Residue "D PHE 988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 1034": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 1082": "OD1" <-> "OD2" Residue "D PHE 1100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 1152": "OE1" <-> "OE2" Residue "D PHE 1165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 1203": "NH1" <-> "NH2" Residue "D ASP 1219": "OD1" <-> "OD2" Residue "D ARG 1222": "NH1" <-> "NH2" Residue "D ARG 1224": "NH1" <-> "NH2" Residue "D ASP 1250": "OD1" <-> "OD2" Residue "D ASP 1273": "OD1" <-> "OD2" Residue "D GLU 1276": "OE1" <-> "OE2" Residue "D GLU 1291": "OE1" <-> "OE2" Residue "D GLU 1293": "OE1" <-> "OE2" Residue "D TYR 1302": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 1372": "NH1" <-> "NH2" Residue "E ARG 16": "NH1" <-> "NH2" Residue "E ASP 18": "OD1" <-> "OD2" Residue "E ARG 25": "NH1" <-> "NH2" Residue "E GLU 42": "OE1" <-> "OE2" Residue "E GLU 55": "OE1" <-> "OE2" Residue "E GLU 56": "OE1" <-> "OE2" Residue "E GLU 68": "OE1" <-> "OE2" Residue "E GLU 79": "OE1" <-> "OE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 25626 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1692 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 210} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 1699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1699 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 212} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 10195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1292, 10195 Classifications: {'peptide': 1292} Link IDs: {'PCIS': 1, 'PTRANS': 53, 'TRANS': 1237} Chain breaks: 2 Chain: "D" Number of atoms: 10273 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1321, 10273 Classifications: {'peptide': 1321} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 54, 'TRANS': 1265} Chain breaks: 4 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 631 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 2, 'TRANS': 76} Chain: "F" Number of atoms: 502 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 502 Classifications: {'DNA': 25} Link IDs: {'rna3p': 24} Chain: "G" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 417 Classifications: {'DNA': 20} Link IDs: {'rna3p': 19} Chain breaks: 1 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 106 Classifications: {'RNA': 5} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 3} Link IDs: {'rna3p': 4} Chain: "I" Number of atoms: 108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 108 Classifications: {'RNA': 5} Modifications used: {'rna3p_pur': 3, 'rna3p_pyr': 2} Link IDs: {'rna3p': 4} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 14031 SG CYS D 70 61.205 23.424 49.526 1.00 60.53 S ATOM 14153 SG CYS D 85 65.074 20.630 48.803 1.00 57.91 S ATOM 20430 SG CYS D 888 84.694 44.497 108.295 1.00 26.18 S ATOM 20481 SG CYS D 895 81.226 44.496 110.729 1.00 21.09 S ATOM 20502 SG CYS D 898 83.980 46.903 111.006 1.00 22.31 S Time building chain proxies: 14.23, per 1000 atoms: 0.56 Number of scatterers: 25626 At special positions: 0 Unit cell: (160.6, 134.2, 165, 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 2 29.99 S 106 16.00 P 55 15.00 Mg 1 11.99 O 5038 8.00 N 4529 7.00 C 15895 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: 9.40 Conformation dependent library (CDL) restraints added in 4.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1501 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 85 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 70 " pdb=" ZN D1502 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 888 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 898 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 895 " 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5784 Finding SS restraints... Secondary structure from input PDB file: 91 helices and 41 sheets defined 34.5% alpha, 15.1% beta 22 base pairs and 34 stacking pairs defined. Time for finding SS restraints: 8.82 Creating SS restraints... Processing helix chain 'A' and resid 34 through 50 removed outlier: 3.969A pdb=" N THR A 38 " --> pdb=" O GLY A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 removed outlier: 3.803A pdb=" N GLY A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 115 removed outlier: 3.706A pdb=" N ASP A 114 " --> pdb=" O THR A 111 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE A 115 " --> pdb=" O ALA A 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 111 through 115' Processing helix chain 'A' and resid 212 through 228 Processing helix chain 'A' and resid 229 through 231 No H-bonds generated for 'chain 'A' and resid 229 through 231' Processing helix chain 'B' and resid 34 through 50 removed outlier: 4.366A pdb=" N THR B 38 " --> pdb=" O GLY B 34 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA B 42 " --> pdb=" O THR B 38 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU B 43 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE B 46 " --> pdb=" O ALA B 42 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU B 47 " --> pdb=" O LEU B 43 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER B 49 " --> pdb=" O ARG B 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 87 Processing helix chain 'B' and resid 111 through 115 removed outlier: 3.645A pdb=" N ASP B 114 " --> pdb=" O THR B 111 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE B 115 " --> pdb=" O ALA B 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 111 through 115' Processing helix chain 'B' and resid 212 through 227 Processing helix chain 'C' and resid 28 through 40 removed outlier: 4.588A pdb=" N SER C 34 " --> pdb=" O ILE C 30 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N PHE C 35 " --> pdb=" O GLN C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 48 through 55 removed outlier: 3.695A pdb=" N ALA C 52 " --> pdb=" O GLY C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 81 through 89 removed outlier: 3.699A pdb=" N CYS C 85 " --> pdb=" O ASP C 81 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN C 86 " --> pdb=" O VAL C 82 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ILE C 87 " --> pdb=" O GLN C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 212 Processing helix chain 'C' and resid 217 through 225 removed outlier: 3.728A pdb=" N LEU C 221 " --> pdb=" O THR C 217 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ASP C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N LEU C 223 " --> pdb=" O GLN C 219 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE C 224 " --> pdb=" O ILE C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 288 through 292 removed outlier: 3.835A pdb=" N TYR C 291 " --> pdb=" O PRO C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 318 through 329 removed outlier: 3.700A pdb=" N GLY C 329 " --> pdb=" O LEU C 325 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 351 removed outlier: 3.507A pdb=" N GLU C 349 " --> pdb=" O PRO C 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 358 through 371 Processing helix chain 'C' and resid 378 through 390 removed outlier: 4.355A pdb=" N PHE C 389 " --> pdb=" O PHE C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 398 through 408 Processing helix chain 'C' and resid 421 through 438 removed outlier: 4.400A pdb=" N ILE C 425 " --> pdb=" O SER C 421 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE C 426 " --> pdb=" O LYS C 422 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP C 434 " --> pdb=" O LYS C 430 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE C 435 " --> pdb=" O LYS C 431 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG C 436 " --> pdb=" O LEU C 432 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 480 removed outlier: 3.586A pdb=" N GLU C 461 " --> pdb=" O GLY C 457 " (cutoff:3.500A) Processing helix chain 'C' and resid 495 through 506 Processing helix chain 'C' and resid 519 through 528 Processing helix chain 'C' and resid 544 through 549 removed outlier: 3.839A pdb=" N ARG C 548 " --> pdb=" O GLY C 544 " (cutoff:3.500A) Processing helix chain 'C' and resid 670 through 674 removed outlier: 3.586A pdb=" N HIS C 673 " --> pdb=" O PHE C 670 " (cutoff:3.500A) Processing helix chain 'C' and resid 675 through 687 removed outlier: 3.575A pdb=" N ARG C 687 " --> pdb=" O ALA C 683 " (cutoff:3.500A) Processing helix chain 'C' and resid 704 through 712 removed outlier: 3.603A pdb=" N SER C 712 " --> pdb=" O VAL C 708 " (cutoff:3.500A) Processing helix chain 'C' and resid 819 through 825 removed outlier: 4.164A pdb=" N VAL C 823 " --> pdb=" O SER C 819 " (cutoff:3.500A) Processing helix chain 'C' and resid 860 through 865 removed outlier: 3.949A pdb=" N LYS C 864 " --> pdb=" O ALA C 860 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C 865 " --> pdb=" O ALA C 861 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 860 through 865' Processing helix chain 'C' and resid 944 through 979 removed outlier: 3.645A pdb=" N ILE C 948 " --> pdb=" O ARG C 944 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE C 966 " --> pdb=" O GLU C 962 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LEU C 967 " --> pdb=" O GLU C 963 " (cutoff:3.500A) Processing helix chain 'C' and resid 1006 through 1037 Processing helix chain 'C' and resid 1101 through 1106 removed outlier: 3.874A pdb=" N SER C1105 " --> pdb=" O LEU C1101 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1130 removed outlier: 3.625A pdb=" N LEU C1113 " --> pdb=" O ILE C1109 " (cutoff:3.500A) Processing helix chain 'C' and resid 1138 through 1149 Processing helix chain 'C' and resid 1160 through 1164 removed outlier: 3.828A pdb=" N THR C1163 " --> pdb=" O ASP C1160 " (cutoff:3.500A) Processing helix chain 'C' and resid 1165 through 1176 removed outlier: 4.024A pdb=" N MET C1170 " --> pdb=" O ASP C1166 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG C1171 " --> pdb=" O GLU C1167 " (cutoff:3.500A) Processing helix chain 'C' and resid 1191 through 1202 removed outlier: 3.535A pdb=" N ILE C1195 " --> pdb=" O LYS C1191 " (cutoff:3.500A) Processing helix chain 'C' and resid 1238 through 1242 Processing helix chain 'C' and resid 1271 through 1281 removed outlier: 3.609A pdb=" N TYR C1281 " --> pdb=" O ALA C1277 " (cutoff:3.500A) Processing helix chain 'C' and resid 1283 through 1292 removed outlier: 3.768A pdb=" N LEU C1291 " --> pdb=" O LEU C1287 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR C1292 " --> pdb=" O GLN C1288 " (cutoff:3.500A) Processing helix chain 'C' and resid 1299 through 1311 removed outlier: 3.837A pdb=" N LYS C1303 " --> pdb=" O ASN C1299 " (cutoff:3.500A) Processing helix chain 'C' and resid 1320 through 1331 removed outlier: 3.583A pdb=" N ASN C1324 " --> pdb=" O PRO C1320 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 34 removed outlier: 3.557A pdb=" N SER D 34 " --> pdb=" O ILE D 30 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 81 removed outlier: 3.550A pdb=" N ARG D 81 " --> pdb=" O LEU D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 100 removed outlier: 3.618A pdb=" N GLU D 100 " --> pdb=" O VAL D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 128 Processing helix chain 'D' and resid 131 through 140 removed outlier: 3.551A pdb=" N ILE D 135 " --> pdb=" O PRO D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 172 removed outlier: 4.497A pdb=" N ASP D 167 " --> pdb=" O GLU D 163 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N PHE D 172 " --> pdb=" O ALA D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 192 removed outlier: 3.932A pdb=" N ILE D 185 " --> pdb=" O GLY D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 194 through 204 Processing helix chain 'D' and resid 205 through 207 No H-bonds generated for 'chain 'D' and resid 205 through 207' Processing helix chain 'D' and resid 210 through 230 Processing helix chain 'D' and resid 233 through 238 removed outlier: 3.743A pdb=" N MET D 237 " --> pdb=" O PRO D 234 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE D 238 " --> pdb=" O GLU D 235 " (cutoff:3.500A) Processing helix chain 'D' and resid 263 through 284 removed outlier: 3.682A pdb=" N ASP D 284 " --> pdb=" O LYS D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 336 through 341 Processing helix chain 'D' and resid 370 through 376 Processing helix chain 'D' and resid 377 through 388 Processing helix chain 'D' and resid 393 through 402 Processing helix chain 'D' and resid 430 through 432 No H-bonds generated for 'chain 'D' and resid 430 through 432' Processing helix chain 'D' and resid 450 through 452 No H-bonds generated for 'chain 'D' and resid 450 through 452' Processing helix chain 'D' and resid 453 through 458 Processing helix chain 'D' and resid 473 through 483 Processing helix chain 'D' and resid 504 through 514 removed outlier: 3.512A pdb=" N LEU D 508 " --> pdb=" O GLN D 504 " (cutoff:3.500A) Processing helix chain 'D' and resid 529 through 540 Processing helix chain 'D' and resid 574 through 581 removed outlier: 3.970A pdb=" N MET D 581 " --> pdb=" O ALA D 577 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 592 removed outlier: 4.019A pdb=" N ILE D 591 " --> pdb=" O PRO D 588 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 612 removed outlier: 4.180A pdb=" N ILE D 601 " --> pdb=" O GLY D 597 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER D 602 " --> pdb=" O LYS D 598 " (cutoff:3.500A) Processing helix chain 'D' and resid 614 through 636 removed outlier: 3.552A pdb=" N VAL D 618 " --> pdb=" O LEU D 614 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE D 619 " --> pdb=" O LYS D 615 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP D 622 " --> pdb=" O VAL D 618 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ALA D 633 " --> pdb=" O PHE D 629 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG D 634 " --> pdb=" O ALA D 630 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY D 636 " --> pdb=" O ALA D 632 " (cutoff:3.500A) Processing helix chain 'D' and resid 649 through 671 removed outlier: 3.510A pdb=" N ILE D 653 " --> pdb=" O LYS D 649 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY D 671 " --> pdb=" O GLN D 667 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 703 removed outlier: 4.105A pdb=" N ASN D 680 " --> pdb=" O GLY D 676 " (cutoff:3.500A) Processing helix chain 'D' and resid 720 through 728 Processing helix chain 'D' and resid 733 through 741 removed outlier: 3.719A pdb=" N ILE D 737 " --> pdb=" O SER D 733 " (cutoff:3.500A) Processing helix chain 'D' and resid 772 through 802 removed outlier: 3.668A pdb=" N THR D 776 " --> pdb=" O TYR D 772 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA D 791 " --> pdb=" O ALA D 787 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP D 802 " --> pdb=" O ARG D 798 " (cutoff:3.500A) Processing helix chain 'D' and resid 867 through 876 removed outlier: 3.741A pdb=" N LEU D 871 " --> pdb=" O GLN D 867 " (cutoff:3.500A) Processing helix chain 'D' and resid 914 through 925 removed outlier: 3.913A pdb=" N ILE D 918 " --> pdb=" O ALA D 914 " (cutoff:3.500A) Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1224 removed outlier: 3.825A pdb=" N ILE D1220 " --> pdb=" O ALA D1216 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU D1221 " --> pdb=" O PRO D1217 " (cutoff:3.500A) Processing helix chain 'D' and resid 1228 through 1245 removed outlier: 3.967A pdb=" N GLN D1244 " --> pdb=" O VAL D1240 " (cutoff:3.500A) Processing helix chain 'D' and resid 1250 through 1261 removed outlier: 3.882A pdb=" N ILE D1256 " --> pdb=" O HIS D1252 " (cutoff:3.500A) Processing helix chain 'D' and resid 1282 through 1294 removed outlier: 3.673A pdb=" N ARG D1290 " --> pdb=" O LYS D1286 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLU D1291 " --> pdb=" O ILE D1287 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU D1292 " --> pdb=" O ALA D1288 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA D1294 " --> pdb=" O ARG D1290 " (cutoff:3.500A) Processing helix chain 'D' and resid 1310 through 1315 Processing helix chain 'D' and resid 1328 through 1339 Processing helix chain 'D' and resid 1347 through 1354 removed outlier: 3.706A pdb=" N VAL D1351 " --> pdb=" O LEU D1347 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE D1352 " --> pdb=" O LYS D1348 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL D1353 " --> pdb=" O GLU D1349 " (cutoff:3.500A) Processing helix chain 'D' and resid 1359 through 1373 Processing helix chain 'E' and resid 7 through 13 Processing helix chain 'E' and resid 17 through 30 removed outlier: 3.631A pdb=" N LEU E 21 " --> pdb=" O PHE E 17 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN E 29 " --> pdb=" O ARG E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 45 through 57 removed outlier: 3.532A pdb=" N GLU E 55 " --> pdb=" O LEU E 51 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU E 56 " --> pdb=" O ARG E 52 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLY E 57 " --> pdb=" O GLU E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 60 through 81 Processing sheet with id=AA1, first strand: chain 'A' and resid 12 through 17 removed outlier: 5.370A pdb=" N LEU A 13 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N GLU A 29 " --> pdb=" O LEU A 13 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ASP A 15 " --> pdb=" O THR A 27 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ASP A 199 " --> pdb=" O PRO A 30 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ARG A 182 " --> pdb=" O GLU A 206 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 98 through 105 removed outlier: 3.689A pdb=" N MET A 142 " --> pdb=" O LEU A 102 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LYS A 104 " --> pdb=" O ILE A 140 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE A 140 " --> pdb=" O LYS A 104 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N GLN A 147 " --> pdb=" O VAL A 56 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N VAL A 56 " --> pdb=" O GLN A 147 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N GLY A 149 " --> pdb=" O CYS A 54 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N CYS A 54 " --> pdb=" O GLY A 149 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 92 Processing sheet with id=AA4, first strand: chain 'A' and resid 108 through 110 removed outlier: 3.860A pdb=" N CYS A 131 " --> pdb=" O VAL A 110 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 152 through 153 removed outlier: 3.896A pdb=" N VAL A 153 " --> pdb=" O ALA A 175 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA A 175 " --> pdb=" O VAL A 153 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 23 through 31 removed outlier: 6.636A pdb=" N ASP B 199 " --> pdb=" O PRO B 30 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 98 through 104 removed outlier: 4.005A pdb=" N GLU B 58 " --> pdb=" O LYS B 145 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLN B 147 " --> pdb=" O VAL B 56 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL B 56 " --> pdb=" O GLN B 147 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLY B 149 " --> pdb=" O CYS B 54 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N CYS B 54 " --> pdb=" O GLY B 149 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 90 through 91 removed outlier: 3.807A pdb=" N ARG B 91 " --> pdb=" O GLU B 122 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU B 122 " --> pdb=" O ARG B 91 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 13 through 14 removed outlier: 6.628A pdb=" N LYS C 13 " --> pdb=" O ALA C1183 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 59 through 60 removed outlier: 4.094A pdb=" N ILE C 59 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LEU C 68 " --> pdb=" O ILE C 59 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N LEU C 68 " --> pdb=" O VAL C 103 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N VAL C 103 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N TYR C 70 " --> pdb=" O ARG C 101 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ARG C 101 " --> pdb=" O TYR C 70 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER C 72 " --> pdb=" O LYS C 99 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ALA C 94 " --> pdb=" O GLU C 126 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU C 126 " --> pdb=" O ALA C 94 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N LEU C 96 " --> pdb=" O MET C 124 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET C 124 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU C 100 " --> pdb=" O GLN C 120 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN C 120 " --> pdb=" O LEU C 100 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 136 through 137 removed outlier: 3.818A pdb=" N GLN C 513 " --> pdb=" O VAL C 144 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 451 through 454 removed outlier: 3.613A pdb=" N SER C 531 " --> pdb=" O SER C 147 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 154 through 160 removed outlier: 3.684A pdb=" N LEU C 171 " --> pdb=" O ASP C 160 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N TYR C 172 " --> pdb=" O PHE C 188 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 228 through 230 Processing sheet with id=AB6, first strand: chain 'C' and resid 255 through 257 removed outlier: 6.995A pdb=" N ALA C 257 " --> pdb=" O VAL C 261 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N VAL C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 580 through 581 removed outlier: 6.892A pdb=" N LEU C 587 " --> pdb=" O LEU C 606 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N LEU C 606 " --> pdb=" O LEU C 587 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N THR C 589 " --> pdb=" O HIS C 604 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N HIS C 604 " --> pdb=" O THR C 589 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N TYR C 591 " --> pdb=" O GLU C 602 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N GLU C 602 " --> pdb=" O TYR C 591 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LYS C 593 " --> pdb=" O THR C 600 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 580 through 581 Processing sheet with id=AB9, first strand: chain 'C' and resid 616 through 617 Processing sheet with id=AC1, first strand: chain 'C' and resid 716 through 717 removed outlier: 6.628A pdb=" N ALA C 716 " --> pdb=" O LEU C 783 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 749 through 752 removed outlier: 5.985A pdb=" N LYS C 735 " --> pdb=" O VAL C 724 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N VAL C 724 " --> pdb=" O LYS C 735 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 757 through 758 Processing sheet with id=AC4, first strand: chain 'C' and resid 817 through 818 removed outlier: 8.701A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET C 800 " --> pdb=" O MET C1230 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 817 through 818 removed outlier: 8.701A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET C 800 " --> pdb=" O MET C1230 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE C1210 " --> pdb=" O VAL C1225 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 830 through 841 removed outlier: 3.602A pdb=" N SER C 840 " --> pdb=" O LYS C1048 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS C1048 " --> pdb=" O SER C 840 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ASP C 930 " --> pdb=" O TYR C1053 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ALA C1055 " --> pdb=" O VAL C 928 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N VAL C 928 " --> pdb=" O ALA C1055 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 882 through 884 removed outlier: 3.671A pdb=" N VAL C 884 " --> pdb=" O LEU C 918 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 887 through 888 removed outlier: 3.673A pdb=" N LYS C 914 " --> pdb=" O THR C 888 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 1244 through 1246 removed outlier: 6.869A pdb=" N CYS D 366 " --> pdb=" O VAL D 440 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N ILE D 442 " --> pdb=" O CYS D 366 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N LEU D 368 " --> pdb=" O ILE D 442 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N ILE D 447 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N VAL D 354 " --> pdb=" O ILE D 447 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 1269 through 1270 Processing sheet with id=AD2, first strand: chain 'C' and resid 1335 through 1340 Processing sheet with id=AD3, first strand: chain 'D' and resid 104 through 111 removed outlier: 6.671A pdb=" N THR D 240 " --> pdb=" O LEU D 107 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 144 through 145 removed outlier: 3.784A pdb=" N LEU D 160 " --> pdb=" O TYR D 144 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 547 through 556 removed outlier: 3.807A pdb=" N VAL D 550 " --> pdb=" O LYS D 570 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS D 570 " --> pdb=" O VAL D 550 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 706 through 708 Processing sheet with id=AD7, first strand: chain 'D' and resid 820 through 822 Processing sheet with id=AD8, first strand: chain 'D' and resid 949 through 951 removed outlier: 6.591A pdb=" N ILE D 950 " --> pdb=" O VAL D1017 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN D1019 " --> pdb=" O VAL D1002 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL D1002 " --> pdb=" O ASN D1019 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 957 through 961 removed outlier: 3.527A pdb=" N SER D 961 " --> pdb=" O GLU D 981 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU D 981 " --> pdb=" O SER D 961 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU D 993 " --> pdb=" O LEU D 984 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 966 through 967 Processing sheet with id=AE2, first strand: chain 'D' and resid 1077 through 1081 removed outlier: 3.942A pdb=" N GLY D1033 " --> pdb=" O ILE D1115 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 1046 through 1049 removed outlier: 4.131A pdb=" N GLN D1049 " --> pdb=" O SER D1058 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N SER D1058 " --> pdb=" O GLN D1049 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA D1105 " --> pdb=" O VAL D1061 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 1162 through 1165 removed outlier: 3.835A pdb=" N LEU D1175 " --> pdb=" O GLU D1188 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLU D1188 " --> pdb=" O LEU D1175 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 1279 through 1281 removed outlier: 6.717A pdb=" N THR D1301 " --> pdb=" O VAL D1267 " (cutoff:3.500A) 874 hydrogen bonds defined for protein. 2469 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 59 hydrogen bonds 118 hydrogen bond angles 0 basepair planarities 22 basepair parallelities 34 stacking parallelities Total time for adding SS restraints: 12.61 Time building geometry restraints manager: 10.35 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: 7988 1.34 - 1.46: 3735 1.46 - 1.57: 14100 1.57 - 1.69: 105 1.69 - 1.81: 184 Bond restraints: 26112 Sorted by residual: bond pdb=" C3' DC G -7 " pdb=" O3' DC G -7 " ideal model delta sigma weight residual 1.422 1.487 -0.065 3.00e-02 1.11e+03 4.65e+00 bond pdb=" C GLU D 925 " pdb=" N PRO D 926 " ideal model delta sigma weight residual 1.334 1.380 -0.047 2.34e-02 1.83e+03 3.95e+00 bond pdb=" N THR D 208 " pdb=" CA THR D 208 " ideal model delta sigma weight residual 1.460 1.482 -0.022 1.42e-02 4.96e+03 2.44e+00 bond pdb=" C ALA D 426 " pdb=" N PRO D 427 " ideal model delta sigma weight residual 1.334 1.370 -0.036 2.34e-02 1.83e+03 2.40e+00 bond pdb=" CA THR D 208 " pdb=" CB THR D 208 " ideal model delta sigma weight residual 1.527 1.551 -0.024 1.61e-02 3.86e+03 2.17e+00 ... (remaining 26107 not shown) Histogram of bond angle deviations from ideal: 100.01 - 106.84: 981 106.84 - 113.68: 14427 113.68 - 120.51: 10296 120.51 - 127.34: 9535 127.34 - 134.18: 253 Bond angle restraints: 35492 Sorted by residual: angle pdb=" C GLU D 207 " pdb=" N THR D 208 " pdb=" CA THR D 208 " ideal model delta sigma weight residual 122.82 128.55 -5.73 1.42e+00 4.96e-01 1.63e+01 angle pdb=" C ASP C 280 " pdb=" N ASP C 281 " pdb=" CA ASP C 281 " ideal model delta sigma weight residual 121.54 128.94 -7.40 1.91e+00 2.74e-01 1.50e+01 angle pdb=" C THR C 595 " pdb=" N ASP C 596 " pdb=" CA ASP C 596 " ideal model delta sigma weight residual 121.54 128.78 -7.24 1.91e+00 2.74e-01 1.44e+01 angle pdb=" C ALA C 852 " pdb=" N ASP C 853 " pdb=" CA ASP C 853 " ideal model delta sigma weight residual 122.36 127.64 -5.28 1.42e+00 4.96e-01 1.38e+01 angle pdb=" CA LEU D1261 " pdb=" CB LEU D1261 " pdb=" CG LEU D1261 " ideal model delta sigma weight residual 116.30 129.16 -12.86 3.50e+00 8.16e-02 1.35e+01 ... (remaining 35487 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 15567 36.00 - 71.99: 366 71.99 - 107.99: 26 107.99 - 143.99: 0 143.99 - 179.98: 1 Dihedral angle restraints: 15960 sinusoidal: 6971 harmonic: 8989 Sorted by residual: dihedral pdb=" C4' DC G -7 " pdb=" C3' DC G -7 " pdb=" O3' DC G -7 " pdb=" P DG G -6 " ideal model delta sinusoidal sigma weight residual 220.00 40.02 179.98 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" CA LEU C 237 " pdb=" C LEU C 237 " pdb=" N GLN C 238 " pdb=" CA GLN C 238 " ideal model delta harmonic sigma weight residual 180.00 -161.84 -18.16 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA ALA D 426 " pdb=" C ALA D 426 " pdb=" N PRO D 427 " pdb=" CA PRO D 427 " ideal model delta harmonic sigma weight residual 180.00 163.12 16.88 0 5.00e+00 4.00e-02 1.14e+01 ... (remaining 15957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 3214 0.049 - 0.098: 630 0.098 - 0.147: 194 0.147 - 0.196: 22 0.196 - 0.245: 4 Chirality restraints: 4064 Sorted by residual: chirality pdb=" CB ILE C1076 " pdb=" CA ILE C1076 " pdb=" CG1 ILE C1076 " pdb=" CG2 ILE C1076 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB VAL D1027 " pdb=" CA VAL D1027 " pdb=" CG1 VAL D1027 " pdb=" CG2 VAL D1027 " both_signs ideal model delta sigma weight residual False -2.63 -2.39 -0.24 2.00e-01 2.50e+01 1.46e+00 chirality pdb=" CB ILE C 850 " pdb=" CA ILE C 850 " pdb=" CG1 ILE C 850 " pdb=" CG2 ILE C 850 " both_signs ideal model delta sigma weight residual False 2.64 2.88 -0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 4061 not shown) Planarity restraints: 4454 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP C 485 " 0.011 2.00e-02 2.50e+03 2.34e-02 5.50e+00 pdb=" CG ASP C 485 " -0.041 2.00e-02 2.50e+03 pdb=" OD1 ASP C 485 " 0.015 2.00e-02 2.50e+03 pdb=" OD2 ASP C 485 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS C 551 " 0.036 5.00e-02 4.00e+02 5.49e-02 4.82e+00 pdb=" N PRO C 552 " -0.095 5.00e-02 4.00e+02 pdb=" CA PRO C 552 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO C 552 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU D1138 " -0.034 5.00e-02 4.00e+02 5.10e-02 4.17e+00 pdb=" N PRO D1139 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO D1139 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO D1139 " -0.029 5.00e-02 4.00e+02 ... (remaining 4451 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 1161 2.73 - 3.27: 22084 3.27 - 3.81: 39391 3.81 - 4.36: 46723 4.36 - 4.90: 80617 Nonbonded interactions: 189976 Sorted by model distance: nonbonded pdb=" OD1 ASP D 464 " pdb="MG MG D1503 " model vdw 2.184 2.170 nonbonded pdb=" OD2 ASP D 464 " pdb="MG MG D1503 " model vdw 2.241 2.170 nonbonded pdb=" OD1 ASP D 462 " pdb="MG MG D1503 " model vdw 2.278 2.170 nonbonded pdb=" OD1 ASP D 460 " pdb="MG MG D1503 " model vdw 2.324 2.170 nonbonded pdb=" O GLY D 613 " pdb=" OG1 THR D 617 " model vdw 2.326 2.440 ... (remaining 189971 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 7 through 158 or resid 168 through 205 or (resid 206 and ( \ name N or name CA or name C or name O or name CB )) or resid 207 through 233)) selection = (chain 'B' and (resid 7 through 190 or (resid 191 and (name N or name CA or name \ C or name O or name CB )) or resid 192 through 233)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 5.230 Check model and map are aligned: 0.360 Set scattering table: 0.240 Process input model: 79.240 Find NCS groups from input model: 1.090 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: 0.010 Load rotamer database and sin/cos tables:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 90.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6986 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 : 0.003 0.065 26112 Z= 0.164 Angle : 0.570 12.862 35492 Z= 0.317 Chirality : 0.044 0.245 4064 Planarity : 0.005 0.055 4454 Dihedral : 14.293 179.982 10176 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 0.04 % Allowed : 5.25 % Favored : 94.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.01 (0.11), residues: 3107 helix: -3.01 (0.10), residues: 991 sheet: -1.19 (0.26), residues: 373 loop : -2.86 (0.11), residues: 1743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D1193 HIS 0.003 0.000 HIS D 430 PHE 0.032 0.001 PHE C1025 TYR 0.010 0.001 TYR C 62 ARG 0.007 0.000 ARG E 3 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 534 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 533 time to evaluate : 2.977 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 129 VAL cc_start: 0.7292 (m) cc_final: 0.7069 (p) REVERT: C 46 GLN cc_start: 0.5720 (tt0) cc_final: 0.5511 (tm-30) REVERT: C 1053 TYR cc_start: 0.8606 (m-80) cc_final: 0.8323 (m-80) REVERT: C 1140 LYS cc_start: 0.7203 (ttpt) cc_final: 0.6815 (ptmt) REVERT: C 1231 TYR cc_start: 0.9047 (t80) cc_final: 0.8743 (t80) REVERT: C 1290 MET cc_start: 0.8437 (tpp) cc_final: 0.8196 (mmt) REVERT: C 1292 THR cc_start: 0.8519 (p) cc_final: 0.8095 (p) REVERT: D 460 ASP cc_start: 0.8337 (p0) cc_final: 0.8105 (p0) REVERT: D 484 MET cc_start: 0.9340 (mtp) cc_final: 0.9049 (mtm) REVERT: D 716 GLN cc_start: 0.8018 (pt0) cc_final: 0.7748 (pt0) outliers start: 1 outliers final: 1 residues processed: 534 average time/residue: 0.4822 time to fit residues: 374.8023 Evaluate side-chains 312 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 311 time to evaluate : 3.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 266 optimal weight: 9.9990 chunk 239 optimal weight: 6.9990 chunk 132 optimal weight: 0.0970 chunk 81 optimal weight: 0.0570 chunk 161 optimal weight: 4.9990 chunk 127 optimal weight: 2.9990 chunk 247 optimal weight: 0.9990 chunk 95 optimal weight: 0.9990 chunk 150 optimal weight: 2.9990 chunk 184 optimal weight: 8.9990 chunk 286 optimal weight: 4.9990 overall best weight: 1.0302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN A 75 GLN A 147 GLN C 31 GLN C 36 GLN C 133 ASN C 219 GLN C 258 ASN C 330 HIS C 463 GLN ** C 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 620 ASN ** C 834 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1008 GLN D 164 GLN D 232 ASN D 266 ASN D 277 ASN D 294 ASN D 335 GLN D 419 HIS D 489 ASN D 560 ASN D 669 GLN D 861 ASN D 865 HIS D 875 ASN D1084 GLN D1235 ASN D1279 GLN E 29 GLN E 73 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7271 moved from start: 0.1874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 26112 Z= 0.189 Angle : 0.487 10.102 35492 Z= 0.250 Chirality : 0.041 0.182 4064 Planarity : 0.004 0.054 4454 Dihedral : 12.861 175.776 4061 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 1.39 % Allowed : 11.22 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.13), residues: 3107 helix: -0.55 (0.15), residues: 1013 sheet: -0.69 (0.26), residues: 365 loop : -2.39 (0.12), residues: 1729 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 236 HIS 0.009 0.001 HIS D 865 PHE 0.010 0.001 PHE D 377 TYR 0.013 0.001 TYR D 795 ARG 0.006 0.000 ARG E 52 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 372 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 335 time to evaluate : 3.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.6909 (p-80) cc_final: 0.6588 (p-80) REVERT: A 51 MET cc_start: 0.7875 (OUTLIER) cc_final: 0.7662 (mmt) REVERT: A 205 MET cc_start: 0.8115 (ptm) cc_final: 0.7845 (ptm) REVERT: C 178 PRO cc_start: 0.9313 (Cg_endo) cc_final: 0.8879 (Cg_exo) REVERT: D 148 GLU cc_start: 0.5051 (tm-30) cc_final: 0.4528 (mm-30) REVERT: D 301 GLU cc_start: 0.7268 (mm-30) cc_final: 0.6782 (mm-30) REVERT: D 348 ASP cc_start: 0.8451 (m-30) cc_final: 0.8073 (m-30) REVERT: D 484 MET cc_start: 0.9390 (mtp) cc_final: 0.8902 (mtm) REVERT: D 1244 GLN cc_start: 0.7664 (mm-40) cc_final: 0.7437 (mm-40) outliers start: 37 outliers final: 21 residues processed: 356 average time/residue: 0.3824 time to fit residues: 215.2270 Evaluate side-chains 315 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 293 time to evaluate : 3.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 51 MET Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 188 PHE Chi-restraints excluded: chain C residue 420 LEU Chi-restraints excluded: chain C residue 573 ASN Chi-restraints excluded: chain C residue 650 VAL Chi-restraints excluded: chain C residue 757 THR Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1298 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 825 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain E residue 4 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 159 optimal weight: 5.9990 chunk 89 optimal weight: 4.9990 chunk 238 optimal weight: 9.9990 chunk 195 optimal weight: 6.9990 chunk 79 optimal weight: 9.9990 chunk 287 optimal weight: 5.9990 chunk 310 optimal weight: 9.9990 chunk 256 optimal weight: 5.9990 chunk 285 optimal weight: 1.9990 chunk 98 optimal weight: 5.9990 chunk 230 optimal weight: 0.5980 overall best weight: 3.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 HIS C 69 GLN C 83 GLN C 150 HIS C 618 GLN C 620 ASN C 834 GLN D 489 ASN D 777 HIS D1279 GLN E 15 ASN E 29 GLN E 31 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7640 moved from start: 0.4117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.069 26112 Z= 0.506 Angle : 0.756 14.765 35492 Z= 0.392 Chirality : 0.049 0.215 4064 Planarity : 0.006 0.078 4454 Dihedral : 13.243 170.230 4061 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 2.70 % Allowed : 15.08 % Favored : 82.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.14), residues: 3107 helix: -0.36 (0.16), residues: 1023 sheet: -0.88 (0.24), residues: 400 loop : -2.28 (0.13), residues: 1684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP D 868 HIS 0.011 0.002 HIS D 430 PHE 0.024 0.003 PHE D 620 TYR 0.022 0.003 TYR D 75 ARG 0.008 0.001 ARG C 678 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 304 time to evaluate : 2.155 Fit side-chains revert: symmetry clash REVERT: A 205 MET cc_start: 0.7978 (ptm) cc_final: 0.7664 (ptm) REVERT: C 465 ARG cc_start: 0.8027 (tmt170) cc_final: 0.7613 (ttm170) REVERT: D 118 LYS cc_start: 0.7851 (mmmt) cc_final: 0.7567 (mttm) REVERT: D 140 TYR cc_start: 0.6490 (m-10) cc_final: 0.6283 (m-80) REVERT: D 341 ASN cc_start: 0.8561 (m-40) cc_final: 0.8225 (m110) REVERT: D 348 ASP cc_start: 0.8881 (m-30) cc_final: 0.8593 (m-30) REVERT: D 484 MET cc_start: 0.9499 (mtp) cc_final: 0.9021 (mtm) REVERT: D 802 ASP cc_start: 0.7051 (m-30) cc_final: 0.6703 (m-30) REVERT: D 867 GLN cc_start: 0.5383 (mp10) cc_final: 0.4720 (pp30) outliers start: 72 outliers final: 50 residues processed: 361 average time/residue: 0.2982 time to fit residues: 169.6391 Evaluate side-chains 305 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 255 time to evaluate : 2.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 51 MET Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 79 LEU Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 173 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 20 SER Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 47 TYR Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 350 THR Chi-restraints excluded: chain C residue 420 LEU Chi-restraints excluded: chain C residue 423 ASP Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1076 ILE Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1154 ASP Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 554 GLU Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 624 ILE Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 683 ILE Chi-restraints excluded: chain D residue 768 ASN Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 837 ASP Chi-restraints excluded: chain D residue 864 LEU Chi-restraints excluded: chain D residue 883 ARG Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 8 ASP Chi-restraints excluded: chain E residue 19 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 284 optimal weight: 0.4980 chunk 216 optimal weight: 0.5980 chunk 149 optimal weight: 0.0170 chunk 31 optimal weight: 10.0000 chunk 137 optimal weight: 3.9990 chunk 193 optimal weight: 6.9990 chunk 288 optimal weight: 0.6980 chunk 305 optimal weight: 5.9990 chunk 150 optimal weight: 0.6980 chunk 273 optimal weight: 9.9990 chunk 82 optimal weight: 0.9980 overall best weight: 0.5018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C1256 GLN D 94 GLN D 200 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7524 moved from start: 0.3916 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 26112 Z= 0.140 Angle : 0.473 9.571 35492 Z= 0.246 Chirality : 0.040 0.147 4064 Planarity : 0.003 0.054 4454 Dihedral : 12.885 172.053 4061 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 2.06 % Allowed : 17.44 % Favored : 80.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.14), residues: 3107 helix: 0.57 (0.17), residues: 1020 sheet: -0.54 (0.26), residues: 392 loop : -1.95 (0.13), residues: 1695 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 183 HIS 0.005 0.001 HIS B 128 PHE 0.014 0.001 PHE C 390 TYR 0.018 0.001 TYR C 70 ARG 0.009 0.000 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 344 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 289 time to evaluate : 2.907 Fit side-chains REVERT: A 51 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.8052 (mmp) REVERT: A 205 MET cc_start: 0.7843 (ptm) cc_final: 0.7599 (ptm) REVERT: C 465 ARG cc_start: 0.7998 (tmt170) cc_final: 0.7534 (ttm170) REVERT: C 870 ILE cc_start: 0.7804 (mm) cc_final: 0.7572 (mm) REVERT: C 964 LEU cc_start: 0.5149 (pp) cc_final: 0.4278 (mp) REVERT: D 140 TYR cc_start: 0.6652 (m-10) cc_final: 0.6406 (m-80) REVERT: D 341 ASN cc_start: 0.8331 (m-40) cc_final: 0.8008 (m-40) REVERT: D 348 ASP cc_start: 0.8872 (m-30) cc_final: 0.8546 (m-30) REVERT: D 808 VAL cc_start: 0.9020 (t) cc_final: 0.8732 (m) REVERT: D 867 GLN cc_start: 0.5284 (mp10) cc_final: 0.4589 (pp30) outliers start: 55 outliers final: 33 residues processed: 326 average time/residue: 0.3799 time to fit residues: 200.3235 Evaluate side-chains 298 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 264 time to evaluate : 2.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 51 MET Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 690 VAL Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1243 LEU Chi-restraints excluded: chain D residue 1261 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 254 optimal weight: 0.9990 chunk 173 optimal weight: 2.9990 chunk 4 optimal weight: 0.9980 chunk 227 optimal weight: 0.0050 chunk 126 optimal weight: 1.9990 chunk 260 optimal weight: 5.9990 chunk 211 optimal weight: 0.0980 chunk 0 optimal weight: 6.9990 chunk 155 optimal weight: 0.6980 chunk 274 optimal weight: 8.9990 chunk 77 optimal weight: 9.9990 overall best weight: 0.5596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 18 GLN D 186 GLN D 335 GLN D 365 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.3932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 26112 Z= 0.137 Angle : 0.448 10.272 35492 Z= 0.231 Chirality : 0.040 0.140 4064 Planarity : 0.003 0.051 4454 Dihedral : 12.798 171.913 4061 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.55 % Allowed : 17.67 % Favored : 79.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.85 (0.15), residues: 3107 helix: 1.02 (0.17), residues: 1020 sheet: -0.23 (0.26), residues: 398 loop : -1.73 (0.14), residues: 1689 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 183 HIS 0.004 0.001 HIS D 430 PHE 0.019 0.001 PHE D 668 TYR 0.018 0.001 TYR C 70 ARG 0.009 0.000 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 344 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 276 time to evaluate : 2.874 Fit side-chains REVERT: A 205 MET cc_start: 0.7884 (ptm) cc_final: 0.7617 (ptm) REVERT: B 60 GLU cc_start: 0.6001 (mp0) cc_final: 0.5763 (mp0) REVERT: C 465 ARG cc_start: 0.8005 (tmt170) cc_final: 0.7531 (ttm170) REVERT: C 870 ILE cc_start: 0.7840 (mm) cc_final: 0.7581 (mm) REVERT: C 964 LEU cc_start: 0.5057 (pp) cc_final: 0.4236 (mp) REVERT: D 140 TYR cc_start: 0.6663 (m-10) cc_final: 0.6370 (m-80) REVERT: D 348 ASP cc_start: 0.8867 (m-30) cc_final: 0.8594 (m-30) REVERT: D 808 VAL cc_start: 0.8991 (t) cc_final: 0.8709 (m) REVERT: D 822 MET cc_start: 0.6240 (tpp) cc_final: 0.5896 (mmp) REVERT: D 867 GLN cc_start: 0.5397 (mp10) cc_final: 0.4632 (pp30) outliers start: 68 outliers final: 40 residues processed: 326 average time/residue: 0.3801 time to fit residues: 202.2671 Evaluate side-chains 299 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 259 time to evaluate : 2.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 423 ASP Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1261 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 102 optimal weight: 0.2980 chunk 275 optimal weight: 7.9990 chunk 60 optimal weight: 6.9990 chunk 179 optimal weight: 0.0770 chunk 75 optimal weight: 9.9990 chunk 305 optimal weight: 0.8980 chunk 253 optimal weight: 6.9990 chunk 141 optimal weight: 0.9980 chunk 25 optimal weight: 2.9990 chunk 101 optimal weight: 0.6980 chunk 160 optimal weight: 2.9990 overall best weight: 0.5938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C1013 GLN ** D 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 792 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 moved from start: 0.3974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 26112 Z= 0.133 Angle : 0.437 9.921 35492 Z= 0.225 Chirality : 0.039 0.144 4064 Planarity : 0.003 0.050 4454 Dihedral : 12.752 172.397 4061 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 2.70 % Allowed : 17.97 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.15), residues: 3107 helix: 1.25 (0.17), residues: 1021 sheet: -0.02 (0.27), residues: 384 loop : -1.58 (0.14), residues: 1702 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 183 HIS 0.004 0.001 HIS D 430 PHE 0.014 0.001 PHE D 668 TYR 0.026 0.001 TYR C 70 ARG 0.012 0.000 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 347 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 275 time to evaluate : 2.733 Fit side-chains REVERT: A 51 MET cc_start: 0.8442 (mmt) cc_final: 0.8181 (mmp) REVERT: A 205 MET cc_start: 0.7885 (ptm) cc_final: 0.7596 (ptm) REVERT: B 60 GLU cc_start: 0.6080 (mp0) cc_final: 0.5781 (mp0) REVERT: C 341 LEU cc_start: 0.5471 (OUTLIER) cc_final: 0.5179 (pt) REVERT: C 465 ARG cc_start: 0.7970 (tmt170) cc_final: 0.7480 (ttm110) REVERT: C 870 ILE cc_start: 0.7918 (mm) cc_final: 0.7626 (mm) REVERT: C 964 LEU cc_start: 0.5439 (pp) cc_final: 0.4343 (mp) REVERT: D 118 LYS cc_start: 0.7672 (mtpp) cc_final: 0.7365 (mtpp) REVERT: D 140 TYR cc_start: 0.6620 (m-10) cc_final: 0.6316 (m-80) REVERT: D 348 ASP cc_start: 0.8846 (m-30) cc_final: 0.8544 (m-30) REVERT: D 484 MET cc_start: 0.9243 (mtm) cc_final: 0.9023 (mtm) REVERT: D 552 ILE cc_start: 0.8160 (OUTLIER) cc_final: 0.7923 (mt) REVERT: D 769 VAL cc_start: 0.9226 (OUTLIER) cc_final: 0.8979 (m) REVERT: D 822 MET cc_start: 0.6142 (tpp) cc_final: 0.5776 (mmp) REVERT: D 867 GLN cc_start: 0.5430 (mp10) cc_final: 0.4892 (pp30) REVERT: D 1349 GLU cc_start: 0.8096 (mp0) cc_final: 0.7870 (mt-10) outliers start: 72 outliers final: 50 residues processed: 327 average time/residue: 0.3765 time to fit residues: 198.4657 Evaluate side-chains 313 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 260 time to evaluate : 3.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 341 LEU Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 423 ASP Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1174 GLU Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1243 LEU Chi-restraints excluded: chain D residue 1247 LYS Chi-restraints excluded: chain D residue 1261 LEU Chi-restraints excluded: chain D residue 1298 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 294 optimal weight: 10.0000 chunk 34 optimal weight: 3.9990 chunk 174 optimal weight: 0.1980 chunk 223 optimal weight: 5.9990 chunk 172 optimal weight: 5.9990 chunk 257 optimal weight: 5.9990 chunk 170 optimal weight: 6.9990 chunk 304 optimal weight: 0.9980 chunk 190 optimal weight: 2.9990 chunk 185 optimal weight: 6.9990 chunk 140 optimal weight: 0.9980 overall best weight: 1.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN ** D 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 335 GLN D 365 GLN D 792 ASN E 31 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7595 moved from start: 0.4355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 26112 Z= 0.273 Angle : 0.519 11.126 35492 Z= 0.268 Chirality : 0.042 0.151 4064 Planarity : 0.004 0.050 4454 Dihedral : 12.818 170.933 4061 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 2.59 % Allowed : 18.64 % Favored : 78.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.15), residues: 3107 helix: 1.10 (0.17), residues: 1025 sheet: -0.13 (0.26), residues: 405 loop : -1.61 (0.14), residues: 1677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 868 HIS 0.007 0.001 HIS D 545 PHE 0.013 0.002 PHE D 620 TYR 0.025 0.002 TYR C 70 ARG 0.012 0.000 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 270 time to evaluate : 2.991 Fit side-chains REVERT: A 51 MET cc_start: 0.8514 (mmt) cc_final: 0.8277 (mmp) REVERT: A 205 MET cc_start: 0.7897 (ptm) cc_final: 0.7590 (ptm) REVERT: B 60 GLU cc_start: 0.6119 (mp0) cc_final: 0.5814 (mp0) REVERT: C 183 TRP cc_start: 0.8320 (m100) cc_final: 0.7880 (m-90) REVERT: C 341 LEU cc_start: 0.5256 (OUTLIER) cc_final: 0.4979 (pt) REVERT: C 465 ARG cc_start: 0.8035 (tmt170) cc_final: 0.7547 (ttm170) REVERT: C 870 ILE cc_start: 0.8100 (mm) cc_final: 0.7807 (mm) REVERT: C 964 LEU cc_start: 0.5477 (pp) cc_final: 0.4642 (mp) REVERT: C 1034 ARG cc_start: 0.6416 (tpp-160) cc_final: 0.5846 (mtm110) REVERT: D 118 LYS cc_start: 0.7859 (mtpp) cc_final: 0.7559 (mtpp) REVERT: D 140 TYR cc_start: 0.6755 (m-10) cc_final: 0.6439 (m-80) REVERT: D 348 ASP cc_start: 0.8876 (m-30) cc_final: 0.8556 (m-30) REVERT: D 484 MET cc_start: 0.9263 (mtm) cc_final: 0.9042 (mtm) REVERT: D 552 ILE cc_start: 0.8230 (OUTLIER) cc_final: 0.7997 (mt) REVERT: D 769 VAL cc_start: 0.9367 (OUTLIER) cc_final: 0.9122 (m) REVERT: D 822 MET cc_start: 0.6089 (tpp) cc_final: 0.5579 (mmp) REVERT: D 1349 GLU cc_start: 0.8156 (mp0) cc_final: 0.7810 (mt-10) outliers start: 69 outliers final: 54 residues processed: 319 average time/residue: 0.3788 time to fit residues: 194.4417 Evaluate side-chains 316 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 259 time to evaluate : 2.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 HIS Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 341 LEU Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 423 ASP Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1151 LEU Chi-restraints excluded: chain C residue 1174 GLU Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain C residue 1293 VAL Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 227 PHE Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 316 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1247 LYS Chi-restraints excluded: chain D residue 1261 LEU Chi-restraints excluded: chain D residue 1298 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 188 optimal weight: 2.9990 chunk 121 optimal weight: 4.9990 chunk 181 optimal weight: 8.9990 chunk 91 optimal weight: 1.9990 chunk 59 optimal weight: 3.9990 chunk 193 optimal weight: 6.9990 chunk 207 optimal weight: 0.7980 chunk 150 optimal weight: 2.9990 chunk 28 optimal weight: 4.9990 chunk 239 optimal weight: 5.9990 chunk 277 optimal weight: 2.9990 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN ** D 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 335 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7647 moved from start: 0.4824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 26112 Z= 0.329 Angle : 0.569 11.544 35492 Z= 0.296 Chirality : 0.043 0.165 4064 Planarity : 0.004 0.056 4454 Dihedral : 12.910 168.193 4061 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 2.96 % Allowed : 18.90 % Favored : 78.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.15), residues: 3107 helix: 0.88 (0.17), residues: 1028 sheet: -0.31 (0.26), residues: 406 loop : -1.65 (0.14), residues: 1673 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 409 HIS 0.009 0.001 HIS D 545 PHE 0.015 0.002 PHE C 390 TYR 0.026 0.002 TYR C 70 ARG 0.013 0.001 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 334 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 255 time to evaluate : 3.039 Fit side-chains REVERT: A 205 MET cc_start: 0.7899 (ptm) cc_final: 0.7564 (ptm) REVERT: C 465 ARG cc_start: 0.7977 (tmt170) cc_final: 0.7544 (ttm170) REVERT: C 964 LEU cc_start: 0.6121 (pp) cc_final: 0.5157 (mp) REVERT: D 29 MET cc_start: 0.7154 (tpt) cc_final: 0.6735 (tpt) REVERT: D 118 LYS cc_start: 0.7896 (mtpp) cc_final: 0.7633 (mtpp) REVERT: D 348 ASP cc_start: 0.8861 (m-30) cc_final: 0.8479 (m-30) REVERT: D 484 MET cc_start: 0.9306 (mtm) cc_final: 0.9050 (mtm) REVERT: D 552 ILE cc_start: 0.8311 (OUTLIER) cc_final: 0.8040 (mt) outliers start: 79 outliers final: 61 residues processed: 315 average time/residue: 0.3811 time to fit residues: 193.2271 Evaluate side-chains 304 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 242 time to evaluate : 2.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 137 ASN Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 127 ILE Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 270 THR Chi-restraints excluded: chain C residue 414 ILE Chi-restraints excluded: chain C residue 423 ASP Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 663 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 800 MET Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1064 ASP Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1107 MET Chi-restraints excluded: chain C residue 1151 LEU Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1293 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 864 LEU Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1204 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1261 LEU Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 8 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 291 optimal weight: 2.9990 chunk 266 optimal weight: 0.6980 chunk 283 optimal weight: 5.9990 chunk 170 optimal weight: 0.9980 chunk 123 optimal weight: 0.9990 chunk 222 optimal weight: 0.8980 chunk 87 optimal weight: 0.0770 chunk 256 optimal weight: 1.9990 chunk 268 optimal weight: 0.6980 chunk 282 optimal weight: 2.9990 chunk 186 optimal weight: 0.0050 overall best weight: 0.4752 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN D 186 GLN D 335 GLN D 365 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.4659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 26112 Z= 0.133 Angle : 0.460 9.827 35492 Z= 0.238 Chirality : 0.040 0.172 4064 Planarity : 0.003 0.053 4454 Dihedral : 12.723 168.322 4061 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.33 % Allowed : 19.80 % Favored : 77.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.15), residues: 3107 helix: 1.38 (0.17), residues: 1020 sheet: 0.03 (0.27), residues: 379 loop : -1.45 (0.14), residues: 1708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 183 HIS 0.005 0.001 HIS D 430 PHE 0.014 0.001 PHE C 337 TYR 0.030 0.001 TYR C 70 ARG 0.013 0.000 ARG C 88 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 325 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 263 time to evaluate : 2.985 Fit side-chains REVERT: A 205 MET cc_start: 0.7956 (ptm) cc_final: 0.7617 (ptm) REVERT: C 370 MET cc_start: 0.5704 (mmp) cc_final: 0.5409 (mmp) REVERT: C 465 ARG cc_start: 0.7978 (tmt170) cc_final: 0.7504 (ttm170) REVERT: C 870 ILE cc_start: 0.8191 (mm) cc_final: 0.7945 (mt) REVERT: C 964 LEU cc_start: 0.5402 (pp) cc_final: 0.4901 (mp) REVERT: C 1034 ARG cc_start: 0.6072 (tpp-160) cc_final: 0.5358 (mtm110) REVERT: D 29 MET cc_start: 0.7150 (tpt) cc_final: 0.6853 (tpt) REVERT: D 111 THR cc_start: 0.7610 (t) cc_final: 0.7384 (t) REVERT: D 348 ASP cc_start: 0.8872 (m-30) cc_final: 0.8590 (m-30) REVERT: D 552 ILE cc_start: 0.8132 (OUTLIER) cc_final: 0.7863 (mt) REVERT: D 769 VAL cc_start: 0.9286 (OUTLIER) cc_final: 0.9045 (m) REVERT: D 1349 GLU cc_start: 0.7974 (mp0) cc_final: 0.7755 (mt-10) REVERT: E 25 ARG cc_start: 0.8172 (ttm170) cc_final: 0.7918 (ttt180) outliers start: 62 outliers final: 47 residues processed: 310 average time/residue: 0.3837 time to fit residues: 191.0491 Evaluate side-chains 301 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 252 time to evaluate : 2.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 159 SER Chi-restraints excluded: chain C residue 234 ASP Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1293 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 890 THR Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1204 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1243 LEU Chi-restraints excluded: chain D residue 1261 LEU Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 8 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 300 optimal weight: 1.9990 chunk 183 optimal weight: 1.9990 chunk 142 optimal weight: 5.9990 chunk 208 optimal weight: 0.6980 chunk 314 optimal weight: 8.9990 chunk 289 optimal weight: 0.8980 chunk 250 optimal weight: 3.9990 chunk 26 optimal weight: 3.9990 chunk 193 optimal weight: 4.9990 chunk 153 optimal weight: 1.9990 chunk 199 optimal weight: 1.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN D 335 GLN D 365 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 moved from start: 0.4812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 26112 Z= 0.230 Angle : 0.507 10.930 35492 Z= 0.261 Chirality : 0.041 0.168 4064 Planarity : 0.004 0.068 4454 Dihedral : 12.691 167.397 4061 Min Nonbonded Distance : 1.971 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 2.25 % Allowed : 20.07 % Favored : 77.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.15), residues: 3107 helix: 1.21 (0.17), residues: 1038 sheet: -0.06 (0.26), residues: 409 loop : -1.46 (0.15), residues: 1660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 183 HIS 0.006 0.001 HIS D 545 PHE 0.023 0.001 PHE C 337 TYR 0.029 0.001 TYR C 70 ARG 0.014 0.000 ARG C 88 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6214 Ramachandran restraints generated. 3107 Oldfield, 0 Emsley, 3107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 248 time to evaluate : 2.826 Fit side-chains REVERT: A 205 MET cc_start: 0.7961 (ptm) cc_final: 0.7616 (ptm) REVERT: C 183 TRP cc_start: 0.8325 (m100) cc_final: 0.7888 (m-90) REVERT: C 370 MET cc_start: 0.5758 (mmp) cc_final: 0.5425 (mmp) REVERT: C 465 ARG cc_start: 0.8023 (tmt170) cc_final: 0.7539 (ttm170) REVERT: C 870 ILE cc_start: 0.8224 (mm) cc_final: 0.7990 (mt) REVERT: C 964 LEU cc_start: 0.5833 (pp) cc_final: 0.5006 (mp) REVERT: D 29 MET cc_start: 0.7284 (tpt) cc_final: 0.6889 (tpt) REVERT: D 348 ASP cc_start: 0.8890 (m-30) cc_final: 0.8585 (m-30) REVERT: D 552 ILE cc_start: 0.8212 (pt) cc_final: 0.7935 (mt) REVERT: D 769 VAL cc_start: 0.9383 (OUTLIER) cc_final: 0.9129 (m) REVERT: D 1349 GLU cc_start: 0.8123 (mp0) cc_final: 0.7802 (mt-10) REVERT: E 72 GLN cc_start: 0.6475 (tp40) cc_final: 0.5809 (tt0) outliers start: 60 outliers final: 51 residues processed: 294 average time/residue: 0.3810 time to fit residues: 179.4696 Evaluate side-chains 294 residues out of total 2670 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 242 time to evaluate : 2.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 101 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 186 ASN Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 183 ILE Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 20 GLN Chi-restraints excluded: chain C residue 155 VAL Chi-restraints excluded: chain C residue 159 SER Chi-restraints excluded: chain C residue 234 ASP Chi-restraints excluded: chain C residue 419 ILE Chi-restraints excluded: chain C residue 445 ILE Chi-restraints excluded: chain C residue 469 VAL Chi-restraints excluded: chain C residue 516 ASP Chi-restraints excluded: chain C residue 550 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 714 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 785 ASP Chi-restraints excluded: chain C residue 800 MET Chi-restraints excluded: chain C residue 924 VAL Chi-restraints excluded: chain C residue 933 VAL Chi-restraints excluded: chain C residue 946 LEU Chi-restraints excluded: chain C residue 1092 THR Chi-restraints excluded: chain C residue 1186 VAL Chi-restraints excluded: chain C residue 1227 VAL Chi-restraints excluded: chain C residue 1293 VAL Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 411 ILE Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 573 THR Chi-restraints excluded: chain D residue 641 ILE Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 823 THR Chi-restraints excluded: chain D residue 872 LEU Chi-restraints excluded: chain D residue 895 CYS Chi-restraints excluded: chain D residue 963 VAL Chi-restraints excluded: chain D residue 997 VAL Chi-restraints excluded: chain D residue 1059 LEU Chi-restraints excluded: chain D residue 1204 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1261 LEU Chi-restraints excluded: chain D residue 1298 VAL Chi-restraints excluded: chain E residue 8 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 316 random chunks: chunk 267 optimal weight: 10.0000 chunk 76 optimal weight: 20.0000 chunk 231 optimal weight: 0.7980 chunk 37 optimal weight: 7.9990 chunk 69 optimal weight: 8.9990 chunk 251 optimal weight: 2.9990 chunk 105 optimal weight: 3.9990 chunk 257 optimal weight: 0.8980 chunk 31 optimal weight: 9.9990 chunk 46 optimal weight: 1.9990 chunk 220 optimal weight: 3.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 83 GLN C 330 HIS D 157 GLN D 335 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.179934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.141432 restraints weight = 32475.864| |-----------------------------------------------------------------------------| r_work (start): 0.3538 rms_B_bonded: 2.70 r_work: 0.3191 rms_B_bonded: 4.81 restraints_weight: 0.5000 r_work (final): 0.3191 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8071 moved from start: 0.5128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 26112 Z= 0.305 Angle : 0.566 11.244 35492 Z= 0.292 Chirality : 0.043 0.164 4064 Planarity : 0.004 0.059 4454 Dihedral : 12.749 164.512 4061 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 9.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 2.66 % Allowed : 19.92 % Favored : 77.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.15 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.68 (0.15), residues: 3107 helix: 0.99 (0.17), residues: 1038 sheet: -0.16 (0.26), residues: 405 loop : -1.51 (0.14), residues: 1664 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D1193 HIS 0.008 0.001 HIS D 545 PHE 0.022 0.002 PHE C 337 TYR 0.031 0.002 TYR C 70 ARG 0.014 0.000 ARG C 88 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5329.31 seconds wall clock time: 102 minutes 44.31 seconds (6164.31 seconds total)