Starting phenix.real_space_refine on Mon Feb 19 01:39:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fjp_29245/02_2024/8fjp_29245.pdb" } resolution = 3.3 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: 4 Type Number sf(0) Gaussians S 71 5.16 5 C 14850 2.51 5 N 3977 2.21 5 O 4492 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 102": "NH1" <-> "NH2" Residue "A PHE 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1795": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 2654": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 23390 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 23348 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2932, 23348 Classifications: {'peptide': 2932} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 110, 'TRANS': 2821} Chain breaks: 4 Unresolved non-hydrogen bonds: 86 Unresolved non-hydrogen angles: 99 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 4, 'ARG:plan': 3, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 48 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 11.55, per 1000 atoms: 0.49 Number of scatterers: 23390 At special positions: 0 Unit cell: (99.28, 125.12, 223.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 71 16.00 O 4492 8.00 N 3977 7.00 C 14850 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 251 " - pdb=" SG CYS A 297 " distance=2.02 Simple disulfide: pdb=" SG CYS A1128 " - pdb=" SG CYS A1139 " distance=2.04 Simple disulfide: pdb=" SG CYS A2253 " - pdb=" SG CYS A2285 " distance=2.03 Simple disulfide: pdb=" SG CYS A2407 " - pdb=" SG CYS A2421 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG B 1 " - " NAG B 2 " NAG-ASN " NAG A4001 " - " ASN A 59 " " NAG B 1 " - " ASN A1149 " Time building additional restraints: 8.34 Conformation dependent library (CDL) restraints added in 4.1 seconds 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5454 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 35 sheets defined 15.2% alpha, 35.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.67 Creating SS restraints... Processing helix chain 'A' and resid 261 through 266 removed outlier: 3.555A pdb=" N ASP A 266 " --> pdb=" O ARG A 262 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 388 removed outlier: 3.652A pdb=" N SER A 387 " --> pdb=" O TRP A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 390 through 394 removed outlier: 3.967A pdb=" N LYS A 394 " --> pdb=" O ALA A 391 " (cutoff:3.500A) Processing helix chain 'A' and resid 522 through 525 Processing helix chain 'A' and resid 899 through 910 Processing helix chain 'A' and resid 920 through 942 removed outlier: 3.728A pdb=" N LYS A 926 " --> pdb=" O ALA A 922 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU A 927 " --> pdb=" O GLU A 923 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N TYR A 942 " --> pdb=" O SER A 938 " (cutoff:3.500A) Processing helix chain 'A' and resid 1045 through 1060 removed outlier: 3.751A pdb=" N LYS A1050 " --> pdb=" O SER A1046 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N GLY A1053 " --> pdb=" O GLU A1049 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLN A1054 " --> pdb=" O LYS A1050 " (cutoff:3.500A) Processing helix chain 'A' and resid 1064 through 1069 removed outlier: 4.225A pdb=" N TYR A1068 " --> pdb=" O ASP A1064 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET A1069 " --> pdb=" O PHE A1065 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1064 through 1069' Processing helix chain 'A' and resid 1097 through 1102 removed outlier: 3.717A pdb=" N LEU A1101 " --> pdb=" O ASP A1097 " (cutoff:3.500A) Processing helix chain 'A' and resid 1172 through 1176 removed outlier: 3.530A pdb=" N ARG A1176 " --> pdb=" O ILE A1173 " (cutoff:3.500A) Processing helix chain 'A' and resid 1214 through 1216 No H-bonds generated for 'chain 'A' and resid 1214 through 1216' Processing helix chain 'A' and resid 1267 through 1272 removed outlier: 4.045A pdb=" N THR A1271 " --> pdb=" O GLY A1267 " (cutoff:3.500A) Processing helix chain 'A' and resid 1300 through 1313 removed outlier: 3.947A pdb=" N ARG A1304 " --> pdb=" O GLU A1300 " (cutoff:3.500A) Processing helix chain 'A' and resid 1585 through 1589 Processing helix chain 'A' and resid 1780 through 1784 removed outlier: 4.207A pdb=" N VAL A1784 " --> pdb=" O ASP A1781 " (cutoff:3.500A) Processing helix chain 'A' and resid 1809 through 1814 Processing helix chain 'A' and resid 1857 through 1864 removed outlier: 3.555A pdb=" N GLN A1861 " --> pdb=" O LEU A1857 " (cutoff:3.500A) Processing helix chain 'A' and resid 1923 through 1931 removed outlier: 3.805A pdb=" N TYR A1927 " --> pdb=" O PRO A1923 " (cutoff:3.500A) Processing helix chain 'A' and resid 2016 through 2030 removed outlier: 4.102A pdb=" N LYS A2028 " --> pdb=" O ARG A2024 " (cutoff:3.500A) Processing helix chain 'A' and resid 2050 through 2054 Processing helix chain 'A' and resid 2077 through 2079 No H-bonds generated for 'chain 'A' and resid 2077 through 2079' Processing helix chain 'A' and resid 2224 through 2227 Processing helix chain 'A' and resid 2229 through 2233 Processing helix chain 'A' and resid 2246 through 2260 removed outlier: 3.524A pdb=" N ALA A2250 " --> pdb=" O ASP A2246 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU A2251 " --> pdb=" O PHE A2247 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N THR A2252 " --> pdb=" O THR A2248 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU A2260 " --> pdb=" O ALA A2256 " (cutoff:3.500A) Processing helix chain 'A' and resid 2282 through 2287 Processing helix chain 'A' and resid 2287 through 2301 Processing helix chain 'A' and resid 2327 through 2331 removed outlier: 4.113A pdb=" N LYS A2330 " --> pdb=" O GLY A2327 " (cutoff:3.500A) Processing helix chain 'A' and resid 2341 through 2346 removed outlier: 3.779A pdb=" N GLY A2346 " --> pdb=" O ALA A2343 " (cutoff:3.500A) Processing helix chain 'A' and resid 2348 through 2363 removed outlier: 3.640A pdb=" N ARG A2354 " --> pdb=" O HIS A2350 " (cutoff:3.500A) Processing helix chain 'A' and resid 2364 through 2371 removed outlier: 6.757A pdb=" N THR A2369 " --> pdb=" O VAL A2366 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS A2370 " --> pdb=" O GLU A2367 " (cutoff:3.500A) Processing helix chain 'A' and resid 2388 through 2398 removed outlier: 3.714A pdb=" N LEU A2397 " --> pdb=" O LEU A2393 " (cutoff:3.500A) Processing helix chain 'A' and resid 2406 through 2411 Processing helix chain 'A' and resid 2416 through 2432 removed outlier: 3.750A pdb=" N LYS A2420 " --> pdb=" O THR A2416 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN A2426 " --> pdb=" O LYS A2422 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLN A2427 " --> pdb=" O ARG A2423 " (cutoff:3.500A) Processing helix chain 'A' and resid 2435 through 2441 Processing helix chain 'A' and resid 2442 through 2447 Processing helix chain 'A' and resid 2448 through 2460 removed outlier: 3.598A pdb=" N ILE A2452 " --> pdb=" O ASN A2448 " (cutoff:3.500A) Processing helix chain 'A' and resid 2549 through 2551 No H-bonds generated for 'chain 'A' and resid 2549 through 2551' Processing helix chain 'A' and resid 2637 through 2639 No H-bonds generated for 'chain 'A' and resid 2637 through 2639' Processing helix chain 'A' and resid 2677 through 2681 removed outlier: 3.553A pdb=" N GLY A2680 " --> pdb=" O ARG A2677 " (cutoff:3.500A) Processing helix chain 'A' and resid 2732 through 2752 Processing helix chain 'A' and resid 2761 through 2765 Processing helix chain 'A' and resid 2811 through 2821 removed outlier: 3.920A pdb=" N ILE A2815 " --> pdb=" O ALA A2811 " (cutoff:3.500A) Processing helix chain 'A' and resid 2822 through 2826 removed outlier: 3.734A pdb=" N ALA A2825 " --> pdb=" O LEU A2822 " (cutoff:3.500A) Processing helix chain 'A' and resid 2832 through 2836 removed outlier: 3.722A pdb=" N TRP A2836 " --> pdb=" O PRO A2833 " (cutoff:3.500A) Processing helix chain 'A' and resid 2840 through 2852 Processing helix chain 'A' and resid 2875 through 2886 removed outlier: 3.753A pdb=" N GLY A2886 " --> pdb=" O SER A2882 " (cutoff:3.500A) Processing helix chain 'A' and resid 2896 through 2900 removed outlier: 4.410A pdb=" N ALA A2899 " --> pdb=" O GLY A2896 " (cutoff:3.500A) Processing helix chain 'A' and resid 2901 through 2908 Processing helix chain 'A' and resid 2913 through 2917 Processing helix chain 'A' and resid 2947 through 2951 removed outlier: 3.590A pdb=" N LEU A2951 " --> pdb=" O PRO A2948 " (cutoff:3.500A) Processing helix chain 'A' and resid 2971 through 2990 Processing helix chain 'A' and resid 3030 through 3041 removed outlier: 3.914A pdb=" N PHE A3041 " --> pdb=" O ASN A3037 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 9 removed outlier: 6.773A pdb=" N THR A 338 " --> pdb=" O LYS A 5 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N VAL A 7 " --> pdb=" O LEU A 336 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N LEU A 336 " --> pdb=" O VAL A 7 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LYS A 9 " --> pdb=" O LEU A 334 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N LEU A 334 " --> pdb=" O LYS A 9 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 3 through 9 removed outlier: 6.773A pdb=" N THR A 338 " --> pdb=" O LYS A 5 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N VAL A 7 " --> pdb=" O LEU A 336 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N LEU A 336 " --> pdb=" O VAL A 7 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LYS A 9 " --> pdb=" O LEU A 334 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N LEU A 334 " --> pdb=" O LYS A 9 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 22 through 25 removed outlier: 6.363A pdb=" N LEU A 46 " --> pdb=" O ASN A 59 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASN A 59 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LYS A 48 " --> pdb=" O ALA A 57 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASP A 50 " --> pdb=" O SER A 55 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER A 55 " --> pdb=" O ASP A 50 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 74 through 79 Processing sheet with id=AA5, first strand: chain 'A' and resid 123 through 129 Processing sheet with id=AA6, first strand: chain 'A' and resid 170 through 171 removed outlier: 3.603A pdb=" N VAL A 171 " --> pdb=" O ALA A 185 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N ILE A 194 " --> pdb=" O ASN A 205 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N ASN A 205 " --> pdb=" O ILE A 194 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LYS A 196 " --> pdb=" O GLN A 203 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 170 through 171 removed outlier: 3.603A pdb=" N VAL A 171 " --> pdb=" O ALA A 185 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 218 through 221 removed outlier: 3.582A pdb=" N TYR A 249 " --> pdb=" O VAL A 237 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N SER A 239 " --> pdb=" O PHE A 247 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N PHE A 247 " --> pdb=" O SER A 239 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 269 through 272 Processing sheet with id=AB1, first strand: chain 'A' and resid 360 through 362 removed outlier: 4.471A pdb=" N GLU A 360 " --> pdb=" O VAL A1423 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL A 362 " --> pdb=" O ALA A1421 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 370 through 372 removed outlier: 6.128A pdb=" N THR A 371 " --> pdb=" O VAL A1598 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 370 through 372 removed outlier: 6.128A pdb=" N THR A 371 " --> pdb=" O VAL A1598 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ALA A1603 " --> pdb=" O VAL A1706 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL A1706 " --> pdb=" O ALA A1603 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N LEU A1605 " --> pdb=" O GLY A1704 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLY A1704 " --> pdb=" O LEU A1605 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY A1607 " --> pdb=" O THR A1702 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N VAL A1698 " --> pdb=" O SER A1611 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 405 through 413 removed outlier: 6.797A pdb=" N LEU A 423 " --> pdb=" O LEU A 410 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ASP A 412 " --> pdb=" O ILE A 421 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N ILE A 421 " --> pdb=" O ASP A 412 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 527 through 530 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 527 through 530 current: chain 'A' and resid 463 through 468 removed outlier: 4.378A pdb=" N TYR A 464 " --> pdb=" O LEU A 475 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N MET A 492 " --> pdb=" O ALA A 498 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ALA A 498 " --> pdb=" O MET A 492 " (cutoff:3.500A) removed outlier: 10.977A pdb=" N ASN A 554 " --> pdb=" O TYR A 572 " (cutoff:3.500A) removed outlier: 8.770A pdb=" N TYR A 572 " --> pdb=" O ASN A 554 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N VAL A 556 " --> pdb=" O TYR A 570 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS A 569 " --> pdb=" O THR A 588 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N LEU A 585 " --> pdb=" O PHE A 598 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE A 596 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LYS A 601 " --> pdb=" O LEU A 626 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N LEU A 626 " --> pdb=" O LYS A 601 " (cutoff:3.500A) removed outlier: 11.113A pdb=" N LEU A 625 " --> pdb=" O SER A 644 " (cutoff:3.500A) removed outlier: 9.752A pdb=" N SER A 644 " --> pdb=" O LEU A 625 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLU A 627 " --> pdb=" O LEU A 642 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N THR A 645 " --> pdb=" O LEU A 653 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N LEU A 653 " --> pdb=" O THR A 645 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ILE A 647 " --> pdb=" O TYR A 651 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N TYR A 651 " --> pdb=" O ILE A 647 " (cutoff:3.500A) removed outlier: 11.094A pdb=" N TYR A 652 " --> pdb=" O TYR A 670 " (cutoff:3.500A) removed outlier: 8.850A pdb=" N TYR A 670 " --> pdb=" O TYR A 652 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU A 654 " --> pdb=" O PHE A 668 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU A 666 " --> pdb=" O ILE A 656 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N GLY A 667 " --> pdb=" O ILE A 683 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ILE A 683 " --> pdb=" O GLY A 667 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N GLU A 669 " --> pdb=" O GLN A 681 " (cutoff:3.500A) removed outlier: 10.940A pdb=" N ARG A 679 " --> pdb=" O TYR A 695 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N TYR A 695 " --> pdb=" O ARG A 679 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N GLN A 681 " --> pdb=" O PHE A 693 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL A 690 " --> pdb=" O LEU A1232 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N LEU A1232 " --> pdb=" O VAL A 690 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N ASP A 692 " --> pdb=" O GLU A1230 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLU A1230 " --> pdb=" O ASP A 692 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N LYS A 694 " --> pdb=" O SER A1228 " (cutoff:3.500A) removed outlier: 10.615A pdb=" N ILE A1222 " --> pdb=" O VAL A1249 " (cutoff:3.500A) removed outlier: 10.461A pdb=" N VAL A1249 " --> pdb=" O ILE A1222 " (cutoff:3.500A) removed outlier: 12.449A pdb=" N ALA A1224 " --> pdb=" O ASP A1247 " (cutoff:3.500A) removed outlier: 11.870A pdb=" N ASP A1247 " --> pdb=" O ALA A1224 " (cutoff:3.500A) removed outlier: 9.905A pdb=" N VAL A1226 " --> pdb=" O TYR A1245 " (cutoff:3.500A) removed outlier: 8.783A pdb=" N TYR A1245 " --> pdb=" O VAL A1226 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N SER A1228 " --> pdb=" O TYR A1243 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N TYR A1243 " --> pdb=" O VAL A1262 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N VAL A1262 " --> pdb=" O TYR A1243 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N TYR A1245 " --> pdb=" O THR A1260 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR A1260 " --> pdb=" O TYR A1245 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ASP A1247 " --> pdb=" O LYS A1258 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LYS A1258 " --> pdb=" O ASN A1278 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N VAL A1289 " --> pdb=" O PHE A1297 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 707 through 709 Processing sheet with id=AB7, first strand: chain 'A' and resid 713 through 716 removed outlier: 3.666A pdb=" N SER A 722 " --> pdb=" O LYS A 739 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 762 through 770 removed outlier: 6.255A pdb=" N ILE A 763 " --> pdb=" O ALA A 782 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ALA A 782 " --> pdb=" O ILE A 763 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER A 765 " --> pdb=" O ARG A 780 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER A 815 " --> pdb=" O ASN A 790 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 821 through 824 removed outlier: 3.877A pdb=" N VAL A 837 " --> pdb=" O LYS A 854 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS A 854 " --> pdb=" O VAL A 837 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 868 through 869 Processing sheet with id=AC2, first strand: chain 'A' and resid 944 through 947 removed outlier: 7.225A pdb=" N ILE A 964 " --> pdb=" O GLN A 988 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLN A 988 " --> pdb=" O ILE A 964 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N VAL A 966 " --> pdb=" O GLU A 986 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N GLU A 986 " --> pdb=" O VAL A 966 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N VAL A 968 " --> pdb=" O SER A 984 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N SER A 984 " --> pdb=" O VAL A 968 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N LEU A 970 " --> pdb=" O ARG A 982 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ARG A 982 " --> pdb=" O LEU A 970 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N LEU A 972 " --> pdb=" O SER A 980 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 996 through 1001 removed outlier: 6.423A pdb=" N LYS A1015 " --> pdb=" O ALA A1034 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ALA A1034 " --> pdb=" O LYS A1015 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG A1017 " --> pdb=" O ILE A1032 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 1071 through 1072 Processing sheet with id=AC5, first strand: chain 'A' and resid 1106 through 1109 removed outlier: 3.592A pdb=" N PHE A1106 " --> pdb=" O LYS A1118 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 1158 through 1162 Processing sheet with id=AC7, first strand: chain 'A' and resid 1326 through 1327 Processing sheet with id=AC8, first strand: chain 'A' and resid 1350 through 1353 Processing sheet with id=AC9, first strand: chain 'A' and resid 1350 through 1353 removed outlier: 5.227A pdb=" N VAL A1487 " --> pdb=" O ARG A1416 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ARG A1416 " --> pdb=" O VAL A1487 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N HIS A1489 " --> pdb=" O TRP A1414 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE A1409 " --> pdb=" O SER A1457 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA A1411 " --> pdb=" O ALA A1455 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLN A1445 " --> pdb=" O TYR A1452 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N GLU A1454 " --> pdb=" O ILE A1443 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N ILE A1443 " --> pdb=" O GLU A1454 " (cutoff:3.500A) removed outlier: 8.427A pdb=" N ASP A1456 " --> pdb=" O GLY A1441 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N GLY A1441 " --> pdb=" O ASP A1456 " (cutoff:3.500A) removed outlier: 9.439A pdb=" N LYS A1437 " --> pdb=" O LEU A1431 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N LEU A1431 " --> pdb=" O LYS A1437 " (cutoff:3.500A) removed outlier: 10.178A pdb=" N MET A1439 " --> pdb=" O MET A1429 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N MET A1429 " --> pdb=" O MET A1439 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLY A1441 " --> pdb=" O THR A1427 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N MET A1429 " --> pdb=" O LYS A1478 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N VAL A1471 " --> pdb=" O ASN A1402 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASN A1402 " --> pdb=" O VAL A1471 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'A' and resid 1501 through 1504 removed outlier: 3.501A pdb=" N GLY A1501 " --> pdb=" O ILE A1515 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA A1513 " --> pdb=" O VAL A1503 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N THR A1512 " --> pdb=" O ARG A1524 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N ILE A1533 " --> pdb=" O LEU A1545 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU A1545 " --> pdb=" O ILE A1533 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLU A1535 " --> pdb=" O LYS A1543 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE A1719 " --> pdb=" O LEU A1735 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N LEU A1735 " --> pdb=" O ILE A1719 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N VAL A1721 " --> pdb=" O GLU A1733 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU A1733 " --> pdb=" O VAL A1721 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N TYR A1723 " --> pdb=" O LEU A1731 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LEU A1731 " --> pdb=" O MET A1747 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ASN A1741 " --> pdb=" O LEU A1737 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'A' and resid 1501 through 1504 removed outlier: 3.501A pdb=" N GLY A1501 " --> pdb=" O ILE A1515 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA A1513 " --> pdb=" O VAL A1503 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N THR A1512 " --> pdb=" O ARG A1524 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N ILE A1533 " --> pdb=" O LEU A1545 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU A1545 " --> pdb=" O ILE A1533 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLU A1535 " --> pdb=" O LYS A1543 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE A1719 " --> pdb=" O LEU A1735 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N LEU A1735 " --> pdb=" O ILE A1719 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N VAL A1721 " --> pdb=" O GLU A1733 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLU A1733 " --> pdb=" O VAL A1721 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N TYR A1723 " --> pdb=" O LEU A1731 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LEU A1731 " --> pdb=" O MET A1747 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ASN A1741 " --> pdb=" O LEU A1737 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA A1757 " --> pdb=" O MET A1748 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N VAL A1756 " --> pdb=" O THR A1821 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'A' and resid 1575 through 1578 removed outlier: 6.237A pdb=" N VAL A1678 " --> pdb=" O LEU A1682 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N LEU A1682 " --> pdb=" O VAL A1678 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'A' and resid 1871 through 1877 removed outlier: 3.708A pdb=" N LYS A1881 " --> pdb=" O SER A1877 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA A1895 " --> pdb=" O VAL A1886 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N VAL A1894 " --> pdb=" O TYR A1910 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N VAL A1900 " --> pdb=" O ASN A1904 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ASN A1904 " --> pdb=" O VAL A1900 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ILE A1919 " --> pdb=" O SER A1951 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER A1962 " --> pdb=" O LYS A1952 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N THR A1961 " --> pdb=" O PHE A1973 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ARG A1970 " --> pdb=" O TYR A1987 " (cutoff:3.500A) removed outlier: 7.965A pdb=" N ARG A1982 " --> pdb=" O TYR A1998 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N TYR A1998 " --> pdb=" O ARG A1982 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N GLN A1984 " --> pdb=" O ILE A1996 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ILE A1996 " --> pdb=" O GLN A1984 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N HIS A1986 " --> pdb=" O ASP A1994 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N CYS A2008 " --> pdb=" O PHE A2042 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLN A2012 " --> pdb=" O GLN A2038 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLN A2038 " --> pdb=" O GLN A2012 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS A2063 " --> pdb=" O ALA A2039 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG A2083 " --> pdb=" O PHE A2074 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N ILE A2082 " --> pdb=" O TYR A2099 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU A2095 " --> pdb=" O TYR A2086 " (cutoff:3.500A) removed outlier: 7.593A pdb=" N SER A2096 " --> pdb=" O PRO A2112 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N GLU A2102 " --> pdb=" O VAL A2106 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N VAL A2106 " --> pdb=" O GLU A2102 " (cutoff:3.500A) removed outlier: 11.192A pdb=" N LYS A2105 " --> pdb=" O HIS A2126 " (cutoff:3.500A) removed outlier: 8.528A pdb=" N HIS A2126 " --> pdb=" O LYS A2105 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N SER A2107 " --> pdb=" O TYR A2124 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N LEU A2120 " --> pdb=" O TYR A2111 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N PHE A2113 " --> pdb=" O LYS A2118 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N LYS A2118 " --> pdb=" O PHE A2113 " (cutoff:3.500A) removed outlier: 10.346A pdb=" N GLN A2119 " --> pdb=" O GLU A2139 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N GLU A2139 " --> pdb=" O GLN A2119 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N ILE A2121 " --> pdb=" O ARG A2137 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N ARG A2137 " --> pdb=" O ILE A2121 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N LYS A2123 " --> pdb=" O VAL A2135 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N VAL A2135 " --> pdb=" O LYS A2123 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N LYS A2125 " --> pdb=" O VAL A2133 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N VAL A2133 " --> pdb=" O GLY A2153 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N GLY A2153 " --> pdb=" O VAL A2133 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N VAL A2135 " --> pdb=" O ILE A2151 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N THR A2163 " --> pdb=" O TYR A2178 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N THR A2177 " --> pdb=" O ILE A2189 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ILE A2189 " --> pdb=" O THR A2177 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N LYS A2179 " --> pdb=" O VAL A2187 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N VAL A2187 " --> pdb=" O LEU A2198 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR A2307 " --> pdb=" O PHE A2220 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL A2468 " --> pdb=" O ALA A2322 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE A2503 " --> pdb=" O LYS A2512 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 2373 through 2374 removed outlier: 4.483A pdb=" N LYS A2433 " --> pdb=" O GLU A2374 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 2514 through 2516 Processing sheet with id=AD7, first strand: chain 'A' and resid 2530 through 2535 removed outlier: 3.714A pdb=" N LYS A2532 " --> pdb=" O GLU A2546 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N SER A2543 " --> pdb=" O PHE A2556 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N THR A2553 " --> pdb=" O VAL A2569 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N VAL A2569 " --> pdb=" O THR A2553 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU A2555 " --> pdb=" O LYS A2567 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N LYS A2567 " --> pdb=" O GLU A2555 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY A2557 " --> pdb=" O THR A2565 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N THR A2565 " --> pdb=" O TYR A2581 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N TYR A2581 " --> pdb=" O THR A2565 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N LYS A2567 " --> pdb=" O VAL A2579 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N VAL A2579 " --> pdb=" O LYS A2567 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N VAL A2569 " --> pdb=" O ILE A2577 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL A2592 " --> pdb=" O VAL A2583 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N LEU A2591 " --> pdb=" O TYR A2614 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N VAL A2611 " --> pdb=" O ARG A2626 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ARG A2626 " --> pdb=" O VAL A2611 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N ALA A2613 " --> pdb=" O PHE A2624 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N PHE A2624 " --> pdb=" O ALA A2613 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N ILE A2615 " --> pdb=" O LEU A2622 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N LEU A2622 " --> pdb=" O VAL A2633 " (cutoff:3.500A) removed outlier: 7.826A pdb=" N ARG A2642 " --> pdb=" O ALA A2653 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ALA A2653 " --> pdb=" O ARG A2642 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N VAL A2644 " --> pdb=" O VAL A2651 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 2683 through 2684 removed outlier: 3.572A pdb=" N LEU A2689 " --> pdb=" O ASP A2684 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG A2703 " --> pdb=" O ASP A2698 " (cutoff:3.500A) 842 hydrogen bonds defined for protein. 2250 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 21.04 Time building geometry restraints manager: 9.07 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: 6970 1.34 - 1.46: 4170 1.46 - 1.58: 12629 1.58 - 1.70: 0 1.70 - 1.81: 127 Bond restraints: 23896 Sorted by residual: bond pdb=" CA PRO A 100 " pdb=" C PRO A 100 " ideal model delta sigma weight residual 1.517 1.540 -0.023 9.30e-03 1.16e+04 6.04e+00 bond pdb=" N GLU A 97 " pdb=" CA GLU A 97 " ideal model delta sigma weight residual 1.456 1.483 -0.027 1.13e-02 7.83e+03 5.61e+00 bond pdb=" N ASP A 99 " pdb=" CA ASP A 99 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.41e-02 5.03e+03 5.25e+00 bond pdb=" C PRO A 100 " pdb=" O PRO A 100 " ideal model delta sigma weight residual 1.240 1.216 0.024 1.12e-02 7.97e+03 4.61e+00 bond pdb=" C PHE A2857 " pdb=" N PRO A2858 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.50e+00 ... (remaining 23891 not shown) Histogram of bond angle deviations from ideal: 97.86 - 105.10: 381 105.10 - 112.33: 11488 112.33 - 119.57: 8347 119.57 - 126.81: 11818 126.81 - 134.04: 285 Bond angle restraints: 32319 Sorted by residual: angle pdb=" CA TYR A2483 " pdb=" CB TYR A2483 " pdb=" CG TYR A2483 " ideal model delta sigma weight residual 113.90 122.01 -8.11 1.80e+00 3.09e-01 2.03e+01 angle pdb=" N PRO A 100 " pdb=" CA PRO A 100 " pdb=" C PRO A 100 " ideal model delta sigma weight residual 110.70 116.15 -5.45 1.22e+00 6.72e-01 1.99e+01 angle pdb=" N ASN A 162 " pdb=" CA ASN A 162 " pdb=" C ASN A 162 " ideal model delta sigma weight residual 109.81 118.93 -9.12 2.21e+00 2.05e-01 1.70e+01 angle pdb=" C LYS A2328 " pdb=" N GLU A2329 " pdb=" CA GLU A2329 " ideal model delta sigma weight residual 120.38 126.12 -5.74 1.46e+00 4.69e-01 1.54e+01 angle pdb=" CA ARG A 517 " pdb=" CB ARG A 517 " pdb=" CG ARG A 517 " ideal model delta sigma weight residual 114.10 121.94 -7.84 2.00e+00 2.50e-01 1.53e+01 ... (remaining 32314 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 12419 17.91 - 35.81: 1493 35.81 - 53.72: 375 53.72 - 71.63: 83 71.63 - 89.53: 36 Dihedral angle restraints: 14406 sinusoidal: 5868 harmonic: 8538 Sorted by residual: dihedral pdb=" CB CYS A2253 " pdb=" SG CYS A2253 " pdb=" SG CYS A2285 " pdb=" CB CYS A2285 " ideal model delta sinusoidal sigma weight residual 93.00 163.56 -70.56 1 1.00e+01 1.00e-02 6.41e+01 dihedral pdb=" CA SER A 512 " pdb=" C SER A 512 " pdb=" N ASP A 513 " pdb=" CA ASP A 513 " ideal model delta harmonic sigma weight residual 180.00 151.20 28.80 0 5.00e+00 4.00e-02 3.32e+01 dihedral pdb=" CA LYS A1153 " pdb=" C LYS A1153 " pdb=" N TYR A1154 " pdb=" CA TYR A1154 " ideal model delta harmonic sigma weight residual -180.00 -152.23 -27.77 0 5.00e+00 4.00e-02 3.08e+01 ... (remaining 14403 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 3002 0.078 - 0.156: 490 0.156 - 0.234: 27 0.234 - 0.312: 2 0.312 - 0.390: 2 Chirality restraints: 3523 Sorted by residual: chirality pdb=" C1 NAG B 2 " pdb=" O4 NAG B 1 " pdb=" C2 NAG B 2 " pdb=" O5 NAG B 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.33 -0.07 2.00e-02 2.50e+03 1.21e+01 chirality pdb=" CB ILE A1261 " pdb=" CA ILE A1261 " pdb=" CG1 ILE A1261 " pdb=" CG2 ILE A1261 " both_signs ideal model delta sigma weight residual False 2.64 2.25 0.39 2.00e-01 2.50e+01 3.80e+00 chirality pdb=" CB ILE A 288 " pdb=" CA ILE A 288 " pdb=" CG1 ILE A 288 " pdb=" CG2 ILE A 288 " both_signs ideal model delta sigma weight residual False 2.64 2.31 0.34 2.00e-01 2.50e+01 2.86e+00 ... (remaining 3520 not shown) Planarity restraints: 4166 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG B 2 " -0.304 2.00e-02 2.50e+03 2.59e-01 8.37e+02 pdb=" C7 NAG B 2 " 0.078 2.00e-02 2.50e+03 pdb=" C8 NAG B 2 " -0.181 2.00e-02 2.50e+03 pdb=" N2 NAG B 2 " 0.449 2.00e-02 2.50e+03 pdb=" O7 NAG B 2 " -0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG B 1 " 0.154 2.00e-02 2.50e+03 1.27e-01 2.03e+02 pdb=" C7 NAG B 1 " -0.042 2.00e-02 2.50e+03 pdb=" C8 NAG B 1 " 0.114 2.00e-02 2.50e+03 pdb=" N2 NAG B 1 " -0.205 2.00e-02 2.50e+03 pdb=" O7 NAG B 1 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A4001 " -0.084 2.00e-02 2.50e+03 7.01e-02 6.15e+01 pdb=" C7 NAG A4001 " 0.021 2.00e-02 2.50e+03 pdb=" C8 NAG A4001 " -0.063 2.00e-02 2.50e+03 pdb=" N2 NAG A4001 " 0.114 2.00e-02 2.50e+03 pdb=" O7 NAG A4001 " 0.014 2.00e-02 2.50e+03 ... (remaining 4163 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 2940 2.76 - 3.29: 21193 3.29 - 3.83: 37258 3.83 - 4.36: 44284 4.36 - 4.90: 78987 Nonbonded interactions: 184662 Sorted by model distance: nonbonded pdb=" OG1 THR A 65 " pdb=" OE1 GLU A2251 " model vdw 2.224 2.440 nonbonded pdb=" OH TYR A1723 " pdb=" O PHE A1777 " model vdw 2.275 2.440 nonbonded pdb=" OH TYR A2099 " pdb=" OD2 ASP A2585 " model vdw 2.283 2.440 nonbonded pdb=" OG1 THR A1403 " pdb=" O VAL A1471 " model vdw 2.290 2.440 nonbonded pdb=" OH TYR A1998 " pdb=" OE2 GLU A2009 " model vdw 2.299 2.440 ... (remaining 184657 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.740 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: 0.040 Extract box with map and model: 7.310 Check model and map are aligned: 0.340 Set scattering table: 0.210 Process input model: 73.060 Find NCS groups from input model: 0.620 Set up NCS constraints: 0.090 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:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 85.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 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 : 0.004 0.061 23896 Z= 0.284 Angle : 0.882 10.493 32319 Z= 0.479 Chirality : 0.056 0.390 3523 Planarity : 0.009 0.259 4164 Dihedral : 17.120 89.534 8940 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 6.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.68 % Favored : 94.32 % Rotamer: Outliers : 0.67 % Allowed : 22.47 % Favored : 76.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.82 (0.14), residues: 2922 helix: -1.19 (0.26), residues: 304 sheet: -0.46 (0.16), residues: 967 loop : -1.71 (0.13), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP A1414 HIS 0.012 0.002 HIS A 49 PHE 0.031 0.002 PHE A1400 TYR 0.041 0.003 TYR A2581 ARG 0.021 0.002 ARG A1017 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 345 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 328 time to evaluate : 2.760 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 3 ARG cc_start: 0.7631 (ttp80) cc_final: 0.7425 (ttp80) REVERT: A 67 LEU cc_start: 0.9070 (mp) cc_final: 0.8674 (mp) REVERT: A 86 LEU cc_start: 0.7772 (OUTLIER) cc_final: 0.7174 (pt) REVERT: A 262 ARG cc_start: 0.7512 (tmm160) cc_final: 0.7305 (tpt-90) REVERT: A 751 GLN cc_start: 0.7482 (tp40) cc_final: 0.7205 (mt0) REVERT: A 840 GLU cc_start: 0.7432 (mt-10) cc_final: 0.7039 (mt-10) REVERT: A 1142 LEU cc_start: 0.7871 (OUTLIER) cc_final: 0.7572 (tp) REVERT: A 1458 ARG cc_start: 0.7471 (OUTLIER) cc_final: 0.7057 (tpt90) REVERT: A 1788 ASN cc_start: 0.6610 (p0) cc_final: 0.6396 (p0) REVERT: A 1959 PHE cc_start: 0.4369 (t80) cc_final: 0.3736 (t80) REVERT: A 2044 TYR cc_start: 0.7492 (m-80) cc_final: 0.7145 (m-10) REVERT: A 2129 ARG cc_start: 0.8277 (OUTLIER) cc_final: 0.7772 (ttt180) REVERT: A 2500 ILE cc_start: 0.9025 (mt) cc_final: 0.8814 (mt) REVERT: A 2549 ASP cc_start: 0.7014 (p0) cc_final: 0.6797 (p0) REVERT: A 2861 PHE cc_start: 0.6401 (p90) cc_final: 0.5806 (p90) REVERT: A 2893 TYR cc_start: 0.6912 (OUTLIER) cc_final: 0.5389 (m-80) REVERT: A 3029 MET cc_start: 0.6726 (ppp) cc_final: 0.6236 (tmm) outliers start: 17 outliers final: 5 residues processed: 339 average time/residue: 0.4193 time to fit residues: 214.0171 Evaluate side-chains 259 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 249 time to evaluate : 2.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 LEU Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1458 ARG Chi-restraints excluded: chain A residue 1919 ILE Chi-restraints excluded: chain A residue 2129 ARG Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2893 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 247 optimal weight: 3.9990 chunk 222 optimal weight: 4.9990 chunk 123 optimal weight: 3.9990 chunk 75 optimal weight: 4.9990 chunk 149 optimal weight: 4.9990 chunk 118 optimal weight: 0.7980 chunk 229 optimal weight: 2.9990 chunk 88 optimal weight: 7.9990 chunk 139 optimal weight: 0.9980 chunk 170 optimal weight: 0.9980 chunk 266 optimal weight: 2.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 241 GLN A 638 GLN A 833 HIS ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1083 GLN A1334 HIS ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1763 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7950 moved from start: 0.1237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 23896 Z= 0.300 Angle : 0.636 8.745 32319 Z= 0.339 Chirality : 0.047 0.177 3523 Planarity : 0.005 0.076 4164 Dihedral : 6.224 53.178 3293 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 10.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 4.01 % Allowed : 23.76 % Favored : 72.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.53 (0.15), residues: 2922 helix: -0.03 (0.29), residues: 313 sheet: -0.41 (0.16), residues: 965 loop : -1.62 (0.14), residues: 1644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A1577 HIS 0.011 0.001 HIS A 69 PHE 0.018 0.002 PHE A1400 TYR 0.016 0.002 TYR A2631 ARG 0.006 0.001 ARG A1057 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 356 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 254 time to evaluate : 2.804 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 67 LEU cc_start: 0.8932 (mp) cc_final: 0.8680 (mp) REVERT: A 69 HIS cc_start: 0.7268 (m90) cc_final: 0.6821 (m90) REVERT: A 751 GLN cc_start: 0.7550 (tp40) cc_final: 0.7168 (mt0) REVERT: A 840 GLU cc_start: 0.7067 (mt-10) cc_final: 0.6634 (mt-10) REVERT: A 1031 TYR cc_start: 0.7178 (t80) cc_final: 0.6962 (t80) REVERT: A 1040 LYS cc_start: 0.8372 (mttt) cc_final: 0.8126 (tptt) REVERT: A 1080 ASN cc_start: 0.8288 (t0) cc_final: 0.7973 (t0) REVERT: A 1183 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7952 (m-30) REVERT: A 1333 TYR cc_start: 0.7275 (OUTLIER) cc_final: 0.5111 (t80) REVERT: A 1355 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6957 (tt0) REVERT: A 1718 GLU cc_start: 0.8808 (OUTLIER) cc_final: 0.8513 (mt-10) REVERT: A 1959 PHE cc_start: 0.4285 (t80) cc_final: 0.3575 (t80) REVERT: A 2044 TYR cc_start: 0.7741 (m-80) cc_final: 0.7366 (m-10) REVERT: A 2354 ARG cc_start: 0.7045 (ttp80) cc_final: 0.6835 (ttp80) REVERT: A 2460 MET cc_start: 0.7810 (OUTLIER) cc_final: 0.7287 (pp-130) REVERT: A 2549 ASP cc_start: 0.7254 (p0) cc_final: 0.6911 (p0) REVERT: A 2857 PHE cc_start: 0.5373 (p90) cc_final: 0.5146 (p90) REVERT: A 2861 PHE cc_start: 0.6680 (p90) cc_final: 0.6309 (p90) REVERT: A 2893 TYR cc_start: 0.7190 (OUTLIER) cc_final: 0.5503 (m-80) REVERT: A 2912 LYS cc_start: 0.7010 (mtpt) cc_final: 0.6154 (mttm) outliers start: 102 outliers final: 60 residues processed: 327 average time/residue: 0.3690 time to fit residues: 189.1715 Evaluate side-chains 300 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 234 time to evaluate : 2.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1183 ASP Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1263 VAL Chi-restraints excluded: chain A residue 1283 ASN Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1442 THR Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1525 LEU Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1542 ILE Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1656 THR Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 2000 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2162 VAL Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2384 VAL Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2460 MET Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2729 ASP Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 147 optimal weight: 3.9990 chunk 82 optimal weight: 3.9990 chunk 221 optimal weight: 7.9990 chunk 181 optimal weight: 1.9990 chunk 73 optimal weight: 5.9990 chunk 266 optimal weight: 4.9990 chunk 287 optimal weight: 1.9990 chunk 237 optimal weight: 5.9990 chunk 264 optimal weight: 3.9990 chunk 90 optimal weight: 0.8980 chunk 213 optimal weight: 0.7980 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 495 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1489 HIS ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 23896 Z= 0.314 Angle : 0.624 7.683 32319 Z= 0.332 Chirality : 0.047 0.213 3523 Planarity : 0.005 0.066 4164 Dihedral : 5.865 56.778 3277 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 10.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.02 % Favored : 93.98 % Rotamer: Outliers : 6.13 % Allowed : 24.08 % Favored : 69.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.46 (0.15), residues: 2922 helix: 0.23 (0.30), residues: 317 sheet: -0.41 (0.17), residues: 962 loop : -1.59 (0.14), residues: 1643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A1577 HIS 0.005 0.001 HIS A2479 PHE 0.021 0.002 PHE A1400 TYR 0.017 0.002 TYR A2631 ARG 0.009 0.001 ARG A2137 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 413 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 257 time to evaluate : 2.635 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 67 LEU cc_start: 0.9062 (mp) cc_final: 0.8836 (mp) REVERT: A 69 HIS cc_start: 0.7609 (m90) cc_final: 0.7299 (m90) REVERT: A 205 ASN cc_start: 0.6449 (OUTLIER) cc_final: 0.6157 (m-40) REVERT: A 523 ASN cc_start: 0.7862 (t0) cc_final: 0.7515 (m-40) REVERT: A 723 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8101 (pp) REVERT: A 751 GLN cc_start: 0.7625 (tp40) cc_final: 0.7176 (tp40) REVERT: A 840 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6732 (mt-10) REVERT: A 1031 TYR cc_start: 0.7226 (t80) cc_final: 0.6888 (t80) REVERT: A 1080 ASN cc_start: 0.8445 (t0) cc_final: 0.8209 (t0) REVERT: A 1183 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.8001 (m-30) REVERT: A 1312 GLU cc_start: 0.5957 (tp30) cc_final: 0.5524 (tp30) REVERT: A 1333 TYR cc_start: 0.7292 (OUTLIER) cc_final: 0.5216 (t80) REVERT: A 1355 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7143 (tt0) REVERT: A 1718 GLU cc_start: 0.8891 (OUTLIER) cc_final: 0.8547 (mt-10) REVERT: A 1774 PHE cc_start: 0.7342 (t80) cc_final: 0.7002 (t80) REVERT: A 1831 ARG cc_start: 0.7286 (OUTLIER) cc_final: 0.6958 (ptp-170) REVERT: A 1959 PHE cc_start: 0.4386 (t80) cc_final: 0.3622 (t80) REVERT: A 2044 TYR cc_start: 0.7826 (m-80) cc_final: 0.7615 (m-10) REVERT: A 2122 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9293 (mt) REVERT: A 2460 MET cc_start: 0.7794 (OUTLIER) cc_final: 0.7173 (pp-130) REVERT: A 2519 GLU cc_start: 0.8734 (OUTLIER) cc_final: 0.8505 (pt0) REVERT: A 2549 ASP cc_start: 0.6992 (p0) cc_final: 0.6548 (p0) REVERT: A 2664 ARG cc_start: 0.8875 (OUTLIER) cc_final: 0.8526 (ptp90) REVERT: A 2707 MET cc_start: 0.8611 (OUTLIER) cc_final: 0.8349 (mtp) REVERT: A 2822 LEU cc_start: 0.6505 (OUTLIER) cc_final: 0.5695 (mp) REVERT: A 2861 PHE cc_start: 0.7001 (OUTLIER) cc_final: 0.6538 (p90) REVERT: A 2893 TYR cc_start: 0.7238 (OUTLIER) cc_final: 0.5633 (m-80) REVERT: A 2912 LYS cc_start: 0.7013 (mtpt) cc_final: 0.6165 (mmtm) outliers start: 156 outliers final: 104 residues processed: 377 average time/residue: 0.3687 time to fit residues: 219.6532 Evaluate side-chains 361 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 242 time to evaluate : 2.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 495 ASN Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 808 THR Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1183 ASP Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1263 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1322 ASP Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1366 ASN Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1442 THR Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1492 LEU Chi-restraints excluded: chain A residue 1495 VAL Chi-restraints excluded: chain A residue 1517 THR Chi-restraints excluded: chain A residue 1525 LEU Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1542 ILE Chi-restraints excluded: chain A residue 1554 ASN Chi-restraints excluded: chain A residue 1569 ILE Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1621 CYS Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1645 VAL Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1656 THR Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1831 ARG Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1856 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2122 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2287 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2326 VAL Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2460 MET Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2513 MET Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2519 GLU Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2565 THR Chi-restraints excluded: chain A residue 2573 ASP Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2840 SER Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2884 MET Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 263 optimal weight: 1.9990 chunk 200 optimal weight: 1.9990 chunk 138 optimal weight: 0.7980 chunk 29 optimal weight: 0.9990 chunk 127 optimal weight: 5.9990 chunk 178 optimal weight: 0.9980 chunk 267 optimal weight: 0.0980 chunk 283 optimal weight: 8.9990 chunk 139 optimal weight: 6.9990 chunk 253 optimal weight: 0.5980 chunk 76 optimal weight: 1.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 495 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1872 GLN A2757 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 moved from start: 0.1694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 23896 Z= 0.172 Angle : 0.559 10.077 32319 Z= 0.294 Chirality : 0.044 0.183 3523 Planarity : 0.004 0.058 4164 Dihedral : 5.560 54.410 3277 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 10.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 4.71 % Allowed : 26.67 % Favored : 68.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.31 (0.15), residues: 2922 helix: 0.51 (0.30), residues: 314 sheet: -0.44 (0.16), residues: 961 loop : -1.43 (0.14), residues: 1647 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A1677 HIS 0.003 0.001 HIS A1082 PHE 0.020 0.001 PHE A 908 TYR 0.016 0.001 TYR A1452 ARG 0.004 0.000 ARG A2137 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 383 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 263 time to evaluate : 2.845 Fit side-chains revert: symmetry clash REVERT: A 56 MET cc_start: 0.8177 (OUTLIER) cc_final: 0.7907 (ttp) REVERT: A 67 LEU cc_start: 0.9049 (mp) cc_final: 0.8803 (mp) REVERT: A 69 HIS cc_start: 0.7465 (m90) cc_final: 0.7166 (m90) REVERT: A 205 ASN cc_start: 0.6411 (OUTLIER) cc_final: 0.6129 (m-40) REVERT: A 523 ASN cc_start: 0.7836 (t0) cc_final: 0.7507 (m-40) REVERT: A 723 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8047 (pp) REVERT: A 840 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6765 (mt-10) REVERT: A 1312 GLU cc_start: 0.5959 (tp30) cc_final: 0.5513 (tp30) REVERT: A 1718 GLU cc_start: 0.8845 (OUTLIER) cc_final: 0.8543 (mt-10) REVERT: A 1774 PHE cc_start: 0.7222 (t80) cc_final: 0.6824 (t80) REVERT: A 1959 PHE cc_start: 0.3880 (t80) cc_final: 0.3187 (t80) REVERT: A 2044 TYR cc_start: 0.7708 (m-80) cc_final: 0.7387 (m-10) REVERT: A 2065 LYS cc_start: 0.7308 (mtmm) cc_final: 0.6807 (mmtt) REVERT: A 2392 LYS cc_start: 0.5134 (tptm) cc_final: 0.4898 (tptp) REVERT: A 2460 MET cc_start: 0.7683 (OUTLIER) cc_final: 0.7141 (pp-130) REVERT: A 2549 ASP cc_start: 0.7007 (p0) cc_final: 0.6534 (p0) REVERT: A 2664 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.8422 (ptp90) REVERT: A 2707 MET cc_start: 0.8545 (OUTLIER) cc_final: 0.8295 (mtp) REVERT: A 2822 LEU cc_start: 0.6349 (OUTLIER) cc_final: 0.5617 (mp) REVERT: A 2861 PHE cc_start: 0.6929 (OUTLIER) cc_final: 0.6506 (p90) REVERT: A 2893 TYR cc_start: 0.7108 (OUTLIER) cc_final: 0.5732 (m-80) REVERT: A 2912 LYS cc_start: 0.6922 (mtpt) cc_final: 0.6161 (mmtm) REVERT: A 2975 ILE cc_start: 0.7754 (mt) cc_final: 0.7550 (mt) outliers start: 120 outliers final: 77 residues processed: 352 average time/residue: 0.3755 time to fit residues: 207.0146 Evaluate side-chains 328 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 241 time to evaluate : 2.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 56 MET Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1410 ILE Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1554 ASN Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1872 GLN Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2162 VAL Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2233 ILE Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2460 MET Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Chi-restraints excluded: chain A residue 3029 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 235 optimal weight: 4.9990 chunk 160 optimal weight: 4.9990 chunk 4 optimal weight: 6.9990 chunk 210 optimal weight: 4.9990 chunk 116 optimal weight: 4.9990 chunk 241 optimal weight: 1.9990 chunk 195 optimal weight: 0.6980 chunk 0 optimal weight: 7.9990 chunk 144 optimal weight: 0.6980 chunk 254 optimal weight: 3.9990 chunk 71 optimal weight: 10.0000 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 495 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2661 GLN A2733 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8000 moved from start: 0.1967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 23896 Z= 0.392 Angle : 0.654 10.021 32319 Z= 0.345 Chirality : 0.048 0.222 3523 Planarity : 0.005 0.058 4164 Dihedral : 5.897 57.318 3277 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.05 % Favored : 92.92 % Rotamer: Outliers : 6.91 % Allowed : 25.33 % Favored : 67.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.15), residues: 2922 helix: 0.28 (0.30), residues: 328 sheet: -0.33 (0.17), residues: 956 loop : -1.58 (0.14), residues: 1638 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A1577 HIS 0.007 0.001 HIS A1489 PHE 0.022 0.002 PHE A 908 TYR 0.022 0.002 TYR A1031 ARG 0.008 0.001 ARG A2137 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 417 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 241 time to evaluate : 2.871 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7520 (OUTLIER) cc_final: 0.7262 (mtt) REVERT: A 28 LEU cc_start: 0.7714 (OUTLIER) cc_final: 0.7469 (tt) REVERT: A 69 HIS cc_start: 0.7588 (m90) cc_final: 0.7304 (m-70) REVERT: A 205 ASN cc_start: 0.6502 (OUTLIER) cc_final: 0.6234 (m-40) REVERT: A 446 ARG cc_start: 0.8742 (OUTLIER) cc_final: 0.6741 (ppt90) REVERT: A 523 ASN cc_start: 0.7901 (t0) cc_final: 0.7540 (m-40) REVERT: A 646 LYS cc_start: 0.8593 (OUTLIER) cc_final: 0.8372 (tptt) REVERT: A 723 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.7994 (pp) REVERT: A 751 GLN cc_start: 0.7554 (tp-100) cc_final: 0.7320 (tp-100) REVERT: A 840 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6708 (mt-10) REVERT: A 1080 ASN cc_start: 0.8340 (t0) cc_final: 0.7955 (t0) REVERT: A 1312 GLU cc_start: 0.5991 (tp30) cc_final: 0.5550 (tp30) REVERT: A 1333 TYR cc_start: 0.7442 (OUTLIER) cc_final: 0.5421 (t80) REVERT: A 1355 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7200 (tt0) REVERT: A 1718 GLU cc_start: 0.8910 (OUTLIER) cc_final: 0.8566 (mt-10) REVERT: A 1774 PHE cc_start: 0.7337 (t80) cc_final: 0.7083 (t80) REVERT: A 1831 ARG cc_start: 0.7306 (OUTLIER) cc_final: 0.6979 (ptp-170) REVERT: A 1959 PHE cc_start: 0.4488 (t80) cc_final: 0.3686 (t80) REVERT: A 2044 TYR cc_start: 0.7902 (m-80) cc_final: 0.7678 (m-10) REVERT: A 2122 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9277 (mt) REVERT: A 2361 ARG cc_start: 0.5140 (ppt170) cc_final: 0.4163 (mmp80) REVERT: A 2460 MET cc_start: 0.7733 (OUTLIER) cc_final: 0.7118 (pp-130) REVERT: A 2549 ASP cc_start: 0.6984 (p0) cc_final: 0.6566 (p0) REVERT: A 2584 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8394 (mmt180) REVERT: A 2664 ARG cc_start: 0.8877 (OUTLIER) cc_final: 0.8553 (ptp90) REVERT: A 2707 MET cc_start: 0.8569 (OUTLIER) cc_final: 0.8197 (mtp) REVERT: A 2822 LEU cc_start: 0.6664 (OUTLIER) cc_final: 0.5846 (mp) REVERT: A 2857 PHE cc_start: 0.5585 (p90) cc_final: 0.5283 (p90) REVERT: A 2861 PHE cc_start: 0.7123 (OUTLIER) cc_final: 0.6536 (p90) REVERT: A 2893 TYR cc_start: 0.7136 (OUTLIER) cc_final: 0.5684 (m-80) REVERT: A 2912 LYS cc_start: 0.6988 (mtpt) cc_final: 0.6174 (mmtm) REVERT: A 2975 ILE cc_start: 0.7523 (mt) cc_final: 0.7281 (mt) outliers start: 176 outliers final: 127 residues processed: 378 average time/residue: 0.3738 time to fit residues: 220.5112 Evaluate side-chains 379 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 234 time to evaluate : 2.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 55 SER Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 122 SER Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 446 ARG Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 565 ASP Chi-restraints excluded: chain A residue 579 THR Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 616 LYS Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 646 LYS Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1263 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1322 ASP Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1366 ASN Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1410 ILE Chi-restraints excluded: chain A residue 1415 ILE Chi-restraints excluded: chain A residue 1442 THR Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1492 LEU Chi-restraints excluded: chain A residue 1508 ILE Chi-restraints excluded: chain A residue 1522 SER Chi-restraints excluded: chain A residue 1525 LEU Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1569 ILE Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1645 VAL Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1737 LEU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1796 LEU Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1831 ARG Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1911 ILE Chi-restraints excluded: chain A residue 1919 ILE Chi-restraints excluded: chain A residue 1950 THR Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2000 LEU Chi-restraints excluded: chain A residue 2027 THR Chi-restraints excluded: chain A residue 2037 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2122 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2187 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2233 ILE Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2287 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2384 VAL Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2460 MET Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2519 GLU Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2573 ASP Chi-restraints excluded: chain A residue 2578 SER Chi-restraints excluded: chain A residue 2584 ARG Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2621 LEU Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2815 ILE Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Chi-restraints excluded: chain A residue 2989 ILE Chi-restraints excluded: chain A residue 3029 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 95 optimal weight: 0.9980 chunk 255 optimal weight: 3.9990 chunk 55 optimal weight: 0.6980 chunk 166 optimal weight: 1.9990 chunk 69 optimal weight: 1.9990 chunk 283 optimal weight: 0.9980 chunk 235 optimal weight: 0.9990 chunk 131 optimal weight: 0.0070 chunk 23 optimal weight: 4.9990 chunk 93 optimal weight: 1.9990 chunk 148 optimal weight: 0.9990 overall best weight: 0.7400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 236 ASN A 495 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2727 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.1955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 23896 Z= 0.179 Angle : 0.558 10.115 32319 Z= 0.294 Chirality : 0.044 0.230 3523 Planarity : 0.004 0.058 4164 Dihedral : 5.510 55.563 3277 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 5.15 % Allowed : 27.34 % Favored : 67.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.15), residues: 2922 helix: 0.57 (0.30), residues: 314 sheet: -0.34 (0.17), residues: 955 loop : -1.43 (0.14), residues: 1653 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A1677 HIS 0.005 0.001 HIS A1082 PHE 0.020 0.001 PHE A2004 TYR 0.030 0.001 TYR A1031 ARG 0.004 0.000 ARG A 474 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 381 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 250 time to evaluate : 2.795 Fit side-chains revert: symmetry clash REVERT: A 1 MET cc_start: 0.7510 (OUTLIER) cc_final: 0.7275 (mtt) REVERT: A 28 LEU cc_start: 0.7548 (OUTLIER) cc_final: 0.7248 (tt) REVERT: A 205 ASN cc_start: 0.6410 (OUTLIER) cc_final: 0.6189 (m-40) REVERT: A 523 ASN cc_start: 0.7848 (t0) cc_final: 0.7479 (m-40) REVERT: A 723 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.7968 (pp) REVERT: A 840 GLU cc_start: 0.6967 (mt-10) cc_final: 0.6722 (mt-10) REVERT: A 1049 GLU cc_start: 0.6891 (OUTLIER) cc_final: 0.6655 (tp30) REVERT: A 1080 ASN cc_start: 0.8425 (t0) cc_final: 0.8052 (t0) REVERT: A 1312 GLU cc_start: 0.5810 (tp30) cc_final: 0.5349 (tp30) REVERT: A 1718 GLU cc_start: 0.8893 (OUTLIER) cc_final: 0.8580 (mt-10) REVERT: A 1774 PHE cc_start: 0.7172 (t80) cc_final: 0.6823 (t80) REVERT: A 1959 PHE cc_start: 0.3882 (t80) cc_final: 0.3173 (t80) REVERT: A 2044 TYR cc_start: 0.7737 (m-80) cc_final: 0.7425 (m-10) REVERT: A 2065 LYS cc_start: 0.7245 (mtmm) cc_final: 0.6686 (mmtt) REVERT: A 2361 ARG cc_start: 0.5228 (ppt170) cc_final: 0.4338 (mmp80) REVERT: A 2549 ASP cc_start: 0.7304 (p0) cc_final: 0.6783 (p0) REVERT: A 2664 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8453 (ptp90) REVERT: A 2707 MET cc_start: 0.8495 (OUTLIER) cc_final: 0.8253 (mtp) REVERT: A 2822 LEU cc_start: 0.6558 (OUTLIER) cc_final: 0.5819 (mp) REVERT: A 2857 PHE cc_start: 0.5502 (p90) cc_final: 0.5121 (p90) REVERT: A 2861 PHE cc_start: 0.7021 (OUTLIER) cc_final: 0.6551 (p90) REVERT: A 2893 TYR cc_start: 0.6928 (OUTLIER) cc_final: 0.5781 (m-80) REVERT: A 2912 LYS cc_start: 0.6890 (mtpt) cc_final: 0.6113 (mmtm) REVERT: A 2975 ILE cc_start: 0.7405 (mt) cc_final: 0.7151 (mt) outliers start: 131 outliers final: 93 residues processed: 351 average time/residue: 0.3775 time to fit residues: 208.6069 Evaluate side-chains 344 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 240 time to evaluate : 2.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 55 SER Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 495 ASN Chi-restraints excluded: chain A residue 511 VAL Chi-restraints excluded: chain A residue 540 SER Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1099 ASP Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1328 THR Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1410 ILE Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1492 LEU Chi-restraints excluded: chain A residue 1495 VAL Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1554 ASN Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1674 THR Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1950 THR Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2008 CYS Chi-restraints excluded: chain A residue 2033 ILE Chi-restraints excluded: chain A residue 2037 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2815 ILE Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Chi-restraints excluded: chain A residue 3029 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 273 optimal weight: 6.9990 chunk 31 optimal weight: 0.0570 chunk 161 optimal weight: 5.9990 chunk 207 optimal weight: 0.7980 chunk 160 optimal weight: 1.9990 chunk 238 optimal weight: 1.9990 chunk 158 optimal weight: 2.9990 chunk 282 optimal weight: 3.9990 chunk 176 optimal weight: 0.7980 chunk 172 optimal weight: 3.9990 chunk 130 optimal weight: 6.9990 overall best weight: 1.1302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 495 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1872 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.2041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 23896 Z= 0.217 Angle : 0.573 13.112 32319 Z= 0.301 Chirality : 0.045 0.258 3523 Planarity : 0.004 0.055 4164 Dihedral : 5.507 54.551 3277 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.09 % Favored : 93.91 % Rotamer: Outliers : 6.01 % Allowed : 26.36 % Favored : 67.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.15), residues: 2922 helix: 0.46 (0.30), residues: 326 sheet: -0.32 (0.17), residues: 961 loop : -1.44 (0.14), residues: 1635 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A1577 HIS 0.008 0.001 HIS A 69 PHE 0.037 0.002 PHE A2355 TYR 0.030 0.001 TYR A1031 ARG 0.004 0.000 ARG A2137 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 397 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 244 time to evaluate : 2.951 Fit side-chains revert: symmetry clash REVERT: A 28 LEU cc_start: 0.7487 (OUTLIER) cc_final: 0.7211 (tt) REVERT: A 33 PHE cc_start: 0.5434 (OUTLIER) cc_final: 0.5188 (t80) REVERT: A 205 ASN cc_start: 0.6426 (OUTLIER) cc_final: 0.6224 (m-40) REVERT: A 446 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.6483 (ppt90) REVERT: A 523 ASN cc_start: 0.7863 (t0) cc_final: 0.7539 (m-40) REVERT: A 723 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8011 (pp) REVERT: A 754 ARG cc_start: 0.7936 (OUTLIER) cc_final: 0.7203 (ttt90) REVERT: A 1049 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6668 (tp30) REVERT: A 1080 ASN cc_start: 0.8465 (t0) cc_final: 0.8078 (t0) REVERT: A 1252 MET cc_start: 0.8996 (tpp) cc_final: 0.8644 (mtp) REVERT: A 1312 GLU cc_start: 0.5811 (tp30) cc_final: 0.5393 (tp30) REVERT: A 1718 GLU cc_start: 0.8904 (OUTLIER) cc_final: 0.8595 (mt-10) REVERT: A 1774 PHE cc_start: 0.7172 (t80) cc_final: 0.6830 (t80) REVERT: A 2044 TYR cc_start: 0.7833 (m-80) cc_final: 0.7569 (m-10) REVERT: A 2361 ARG cc_start: 0.5517 (ppt170) cc_final: 0.4687 (mmp80) REVERT: A 2549 ASP cc_start: 0.7257 (p0) cc_final: 0.6806 (p0) REVERT: A 2664 ARG cc_start: 0.8777 (OUTLIER) cc_final: 0.8482 (ptp90) REVERT: A 2707 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8159 (mtp) REVERT: A 2711 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.6971 (mp0) REVERT: A 2822 LEU cc_start: 0.6389 (OUTLIER) cc_final: 0.5621 (mp) REVERT: A 2845 ASN cc_start: 0.8719 (m-40) cc_final: 0.8240 (m110) REVERT: A 2857 PHE cc_start: 0.5557 (p90) cc_final: 0.5197 (p90) REVERT: A 2861 PHE cc_start: 0.7057 (OUTLIER) cc_final: 0.6506 (p90) REVERT: A 2889 LEU cc_start: 0.8025 (OUTLIER) cc_final: 0.7429 (mt) REVERT: A 2893 TYR cc_start: 0.7044 (OUTLIER) cc_final: 0.5889 (m-80) REVERT: A 2900 ASN cc_start: 0.5035 (OUTLIER) cc_final: 0.4769 (m-40) REVERT: A 2912 LYS cc_start: 0.6884 (mtpt) cc_final: 0.6120 (mmtm) REVERT: A 2975 ILE cc_start: 0.7519 (mt) cc_final: 0.7234 (mt) outliers start: 153 outliers final: 118 residues processed: 373 average time/residue: 0.3789 time to fit residues: 221.8980 Evaluate side-chains 370 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 236 time to evaluate : 2.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 33 PHE Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 446 ARG Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 511 VAL Chi-restraints excluded: chain A residue 540 SER Chi-restraints excluded: chain A residue 579 THR Chi-restraints excluded: chain A residue 586 SER Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 690 VAL Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 754 ARG Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 808 THR Chi-restraints excluded: chain A residue 851 TYR Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1099 ASP Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1328 THR Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1410 ILE Chi-restraints excluded: chain A residue 1426 THR Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1492 LEU Chi-restraints excluded: chain A residue 1495 VAL Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1554 ASN Chi-restraints excluded: chain A residue 1569 ILE Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1611 SER Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1648 ASN Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1656 THR Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1735 LEU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1856 ASP Chi-restraints excluded: chain A residue 1872 GLN Chi-restraints excluded: chain A residue 1911 ILE Chi-restraints excluded: chain A residue 1950 THR Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2008 CYS Chi-restraints excluded: chain A residue 2027 THR Chi-restraints excluded: chain A residue 2033 ILE Chi-restraints excluded: chain A residue 2037 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2128 LEU Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2233 ILE Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2455 ASN Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2519 GLU Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2578 SER Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2815 ILE Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2889 LEU Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2900 ASN Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 174 optimal weight: 3.9990 chunk 112 optimal weight: 3.9990 chunk 168 optimal weight: 1.9990 chunk 85 optimal weight: 7.9990 chunk 55 optimal weight: 2.9990 chunk 54 optimal weight: 6.9990 chunk 179 optimal weight: 1.9990 chunk 192 optimal weight: 0.0870 chunk 139 optimal weight: 2.9990 chunk 26 optimal weight: 3.9990 chunk 221 optimal weight: 4.9990 overall best weight: 2.0166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2442 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7982 moved from start: 0.2156 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 23896 Z= 0.326 Angle : 0.626 15.114 32319 Z= 0.330 Chirality : 0.047 0.241 3523 Planarity : 0.004 0.059 4164 Dihedral : 5.734 56.957 3277 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.15 % Favored : 92.85 % Rotamer: Outliers : 6.48 % Allowed : 26.16 % Favored : 67.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.15), residues: 2922 helix: 0.32 (0.30), residues: 328 sheet: -0.30 (0.17), residues: 951 loop : -1.55 (0.14), residues: 1643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A1577 HIS 0.007 0.001 HIS A 69 PHE 0.026 0.002 PHE A 908 TYR 0.031 0.002 TYR A1031 ARG 0.006 0.001 ARG A2137 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 238 time to evaluate : 2.754 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 28 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7387 (tt) REVERT: A 33 PHE cc_start: 0.5531 (OUTLIER) cc_final: 0.5228 (t80) REVERT: A 86 LEU cc_start: 0.7390 (OUTLIER) cc_final: 0.6961 (pt) REVERT: A 446 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.6667 (ppt90) REVERT: A 523 ASN cc_start: 0.7899 (t0) cc_final: 0.7572 (m-40) REVERT: A 723 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8021 (pp) REVERT: A 754 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.7616 (ttt90) REVERT: A 1031 TYR cc_start: 0.6900 (OUTLIER) cc_final: 0.6402 (t80) REVERT: A 1080 ASN cc_start: 0.8461 (t0) cc_final: 0.8107 (t0) REVERT: A 1183 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7960 (m-30) REVERT: A 1252 MET cc_start: 0.9025 (tpp) cc_final: 0.8578 (mtp) REVERT: A 1312 GLU cc_start: 0.5938 (tp30) cc_final: 0.5523 (tp30) REVERT: A 1718 GLU cc_start: 0.8936 (OUTLIER) cc_final: 0.8557 (mt-10) REVERT: A 1774 PHE cc_start: 0.7199 (t80) cc_final: 0.6873 (t80) REVERT: A 2044 TYR cc_start: 0.7772 (m-80) cc_final: 0.7537 (m-10) REVERT: A 2361 ARG cc_start: 0.5668 (ppt170) cc_final: 0.5042 (ptt180) REVERT: A 2549 ASP cc_start: 0.7260 (p0) cc_final: 0.6806 (p0) REVERT: A 2584 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8372 (mmt180) REVERT: A 2664 ARG cc_start: 0.8828 (OUTLIER) cc_final: 0.8534 (ptp90) REVERT: A 2707 MET cc_start: 0.8523 (OUTLIER) cc_final: 0.8189 (mtp) REVERT: A 2822 LEU cc_start: 0.6574 (OUTLIER) cc_final: 0.5729 (mp) REVERT: A 2845 ASN cc_start: 0.8840 (m-40) cc_final: 0.8307 (m110) REVERT: A 2861 PHE cc_start: 0.7116 (OUTLIER) cc_final: 0.6605 (p90) REVERT: A 2889 LEU cc_start: 0.8098 (OUTLIER) cc_final: 0.7509 (mt) REVERT: A 2893 TYR cc_start: 0.7184 (OUTLIER) cc_final: 0.6022 (m-80) REVERT: A 2912 LYS cc_start: 0.6904 (mtpt) cc_final: 0.6115 (mmtm) REVERT: A 2975 ILE cc_start: 0.7619 (mt) cc_final: 0.7301 (mt) outliers start: 165 outliers final: 133 residues processed: 373 average time/residue: 0.3603 time to fit residues: 212.7807 Evaluate side-chains 381 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 149 poor density : 232 time to evaluate : 2.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 24 ILE Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 33 PHE Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 55 SER Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 86 LEU Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 446 ARG Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 511 VAL Chi-restraints excluded: chain A residue 540 SER Chi-restraints excluded: chain A residue 565 ASP Chi-restraints excluded: chain A residue 579 THR Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 690 VAL Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 754 ARG Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 808 THR Chi-restraints excluded: chain A residue 818 LYS Chi-restraints excluded: chain A residue 851 TYR Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1031 TYR Chi-restraints excluded: chain A residue 1096 LEU Chi-restraints excluded: chain A residue 1099 ASP Chi-restraints excluded: chain A residue 1119 ASP Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1183 ASP Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1219 ILE Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1263 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1322 ASP Chi-restraints excluded: chain A residue 1328 THR Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1361 THR Chi-restraints excluded: chain A residue 1366 ASN Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1410 ILE Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1492 LEU Chi-restraints excluded: chain A residue 1495 VAL Chi-restraints excluded: chain A residue 1508 ILE Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1569 ILE Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1648 ASN Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1656 THR Chi-restraints excluded: chain A residue 1674 THR Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1735 LEU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1856 ASP Chi-restraints excluded: chain A residue 1886 VAL Chi-restraints excluded: chain A residue 1911 ILE Chi-restraints excluded: chain A residue 1950 THR Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2000 LEU Chi-restraints excluded: chain A residue 2008 CYS Chi-restraints excluded: chain A residue 2027 THR Chi-restraints excluded: chain A residue 2037 ASP Chi-restraints excluded: chain A residue 2088 SER Chi-restraints excluded: chain A residue 2128 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2187 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2233 ILE Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2272 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2455 ASN Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2519 GLU Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2578 SER Chi-restraints excluded: chain A residue 2584 ARG Chi-restraints excluded: chain A residue 2610 THR Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2664 ARG Chi-restraints excluded: chain A residue 2707 MET Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2815 ILE Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2889 LEU Chi-restraints excluded: chain A residue 2892 VAL Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Chi-restraints excluded: chain A residue 3029 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 256 optimal weight: 0.1980 chunk 270 optimal weight: 0.9990 chunk 246 optimal weight: 0.9980 chunk 263 optimal weight: 0.8980 chunk 158 optimal weight: 0.7980 chunk 114 optimal weight: 6.9990 chunk 206 optimal weight: 3.9990 chunk 80 optimal weight: 0.0980 chunk 237 optimal weight: 0.0980 chunk 248 optimal weight: 0.6980 chunk 262 optimal weight: 0.9980 overall best weight: 0.3780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1516 GLN ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1872 GLN A2442 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7896 moved from start: 0.2160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.068 23896 Z= 0.151 Angle : 0.546 14.124 32319 Z= 0.287 Chirality : 0.044 0.222 3523 Planarity : 0.004 0.054 4164 Dihedral : 5.313 55.643 3277 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.93 % Favored : 95.04 % Rotamer: Outliers : 4.87 % Allowed : 27.97 % Favored : 67.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.15), residues: 2922 helix: 0.61 (0.30), residues: 319 sheet: -0.28 (0.17), residues: 955 loop : -1.37 (0.14), residues: 1648 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A2836 HIS 0.003 0.001 HIS A2309 PHE 0.023 0.001 PHE A 908 TYR 0.031 0.001 TYR A1031 ARG 0.004 0.000 ARG A 262 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 380 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 256 time to evaluate : 2.932 Fit side-chains REVERT: A 28 LEU cc_start: 0.7418 (OUTLIER) cc_final: 0.7173 (tt) REVERT: A 33 PHE cc_start: 0.5519 (OUTLIER) cc_final: 0.5169 (t80) REVERT: A 86 LEU cc_start: 0.7144 (OUTLIER) cc_final: 0.6653 (pt) REVERT: A 111 ASP cc_start: 0.2907 (OUTLIER) cc_final: 0.1962 (m-30) REVERT: A 155 LYS cc_start: 0.7495 (ttpt) cc_final: 0.6758 (tptt) REVERT: A 417 MET cc_start: 0.8400 (mmm) cc_final: 0.8108 (tpt) REVERT: A 523 ASN cc_start: 0.7836 (t0) cc_final: 0.7525 (m-40) REVERT: A 723 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.7925 (pp) REVERT: A 901 ILE cc_start: 0.6803 (tt) cc_final: 0.6565 (mm) REVERT: A 1031 TYR cc_start: 0.6943 (OUTLIER) cc_final: 0.6605 (t80) REVERT: A 1080 ASN cc_start: 0.8460 (t0) cc_final: 0.8117 (t0) REVERT: A 1252 MET cc_start: 0.8963 (tpp) cc_final: 0.8613 (mtp) REVERT: A 1312 GLU cc_start: 0.5787 (tp30) cc_final: 0.5344 (tp30) REVERT: A 1718 GLU cc_start: 0.8851 (OUTLIER) cc_final: 0.8532 (mt-10) REVERT: A 1774 PHE cc_start: 0.7142 (t80) cc_final: 0.6795 (t80) REVERT: A 2044 TYR cc_start: 0.7762 (m-80) cc_final: 0.7465 (m-10) REVERT: A 2361 ARG cc_start: 0.5646 (ppt170) cc_final: 0.5254 (ptt180) REVERT: A 2549 ASP cc_start: 0.7332 (p0) cc_final: 0.6902 (p0) REVERT: A 2711 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.6966 (mp0) REVERT: A 2822 LEU cc_start: 0.6359 (OUTLIER) cc_final: 0.5628 (mp) REVERT: A 2845 ASN cc_start: 0.8676 (m-40) cc_final: 0.8200 (m110) REVERT: A 2857 PHE cc_start: 0.5438 (p90) cc_final: 0.5054 (p90) REVERT: A 2861 PHE cc_start: 0.6972 (OUTLIER) cc_final: 0.6538 (p90) REVERT: A 2889 LEU cc_start: 0.7915 (OUTLIER) cc_final: 0.7343 (mt) REVERT: A 2893 TYR cc_start: 0.6937 (OUTLIER) cc_final: 0.5903 (m-80) REVERT: A 2912 LYS cc_start: 0.6815 (mtpt) cc_final: 0.6076 (mmtm) REVERT: A 2975 ILE cc_start: 0.7588 (mt) cc_final: 0.7290 (mt) outliers start: 124 outliers final: 93 residues processed: 352 average time/residue: 0.3947 time to fit residues: 222.6217 Evaluate side-chains 346 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 241 time to evaluate : 3.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 33 PHE Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 86 LEU Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 511 VAL Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 754 ARG Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 818 LYS Chi-restraints excluded: chain A residue 851 TYR Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1031 TYR Chi-restraints excluded: chain A residue 1099 ASP Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1611 SER Chi-restraints excluded: chain A residue 1624 LEU Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1674 THR Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1735 LEU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1872 GLN Chi-restraints excluded: chain A residue 1886 VAL Chi-restraints excluded: chain A residue 2008 CYS Chi-restraints excluded: chain A residue 2027 THR Chi-restraints excluded: chain A residue 2033 ILE Chi-restraints excluded: chain A residue 2128 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2578 SER Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2815 ILE Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2889 LEU Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Chi-restraints excluded: chain A residue 3029 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 172 optimal weight: 1.9990 chunk 278 optimal weight: 10.0000 chunk 169 optimal weight: 6.9990 chunk 132 optimal weight: 8.9990 chunk 193 optimal weight: 4.9990 chunk 291 optimal weight: 0.8980 chunk 268 optimal weight: 1.9990 chunk 232 optimal weight: 1.9990 chunk 24 optimal weight: 5.9990 chunk 179 optimal weight: 0.5980 chunk 142 optimal weight: 0.4980 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 554 ASN ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1516 GLN ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1872 GLN A2442 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7933 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 23896 Z= 0.223 Angle : 0.575 13.854 32319 Z= 0.301 Chirality : 0.045 0.216 3523 Planarity : 0.004 0.057 4164 Dihedral : 5.374 54.994 3277 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 10.92 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.06 % Favored : 93.91 % Rotamer: Outliers : 4.87 % Allowed : 27.85 % Favored : 67.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.15), residues: 2922 helix: 0.59 (0.30), residues: 326 sheet: -0.24 (0.17), residues: 963 loop : -1.40 (0.14), residues: 1633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A1414 HIS 0.003 0.001 HIS A1489 PHE 0.023 0.002 PHE A2004 TYR 0.030 0.001 TYR A1031 ARG 0.004 0.000 ARG A 262 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5844 Ramachandran restraints generated. 2922 Oldfield, 0 Emsley, 2922 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 240 time to evaluate : 2.773 Fit side-chains revert: symmetry clash REVERT: A 28 LEU cc_start: 0.7533 (OUTLIER) cc_final: 0.7280 (tt) REVERT: A 33 PHE cc_start: 0.5488 (OUTLIER) cc_final: 0.5210 (t80) REVERT: A 86 LEU cc_start: 0.7247 (OUTLIER) cc_final: 0.6754 (pt) REVERT: A 155 LYS cc_start: 0.7505 (ttpt) cc_final: 0.6761 (tptt) REVERT: A 523 ASN cc_start: 0.7857 (t0) cc_final: 0.7552 (m-40) REVERT: A 723 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.7949 (pp) REVERT: A 754 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7226 (ttt90) REVERT: A 908 PHE cc_start: 0.5897 (t80) cc_final: 0.5672 (t80) REVERT: A 1031 TYR cc_start: 0.6804 (OUTLIER) cc_final: 0.6544 (t80) REVERT: A 1080 ASN cc_start: 0.8500 (t0) cc_final: 0.8159 (t0) REVERT: A 1252 MET cc_start: 0.8967 (tpp) cc_final: 0.8634 (mtp) REVERT: A 1312 GLU cc_start: 0.5973 (tp30) cc_final: 0.5552 (tp30) REVERT: A 1718 GLU cc_start: 0.8911 (OUTLIER) cc_final: 0.8568 (mt-10) REVERT: A 1724 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8712 (mt) REVERT: A 1774 PHE cc_start: 0.7153 (t80) cc_final: 0.6854 (t80) REVERT: A 2044 TYR cc_start: 0.7704 (m-80) cc_final: 0.7450 (m-10) REVERT: A 2361 ARG cc_start: 0.5810 (ppt170) cc_final: 0.5222 (ptt180) REVERT: A 2549 ASP cc_start: 0.7346 (p0) cc_final: 0.6901 (p0) REVERT: A 2584 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8353 (mmt180) REVERT: A 2711 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.6916 (mp0) REVERT: A 2822 LEU cc_start: 0.6400 (OUTLIER) cc_final: 0.5638 (mp) REVERT: A 2845 ASN cc_start: 0.8713 (m-40) cc_final: 0.8240 (m110) REVERT: A 2857 PHE cc_start: 0.5545 (p90) cc_final: 0.5175 (p90) REVERT: A 2861 PHE cc_start: 0.7039 (OUTLIER) cc_final: 0.6587 (p90) REVERT: A 2875 LEU cc_start: 0.7275 (tp) cc_final: 0.6909 (tp) REVERT: A 2889 LEU cc_start: 0.7815 (OUTLIER) cc_final: 0.7253 (mt) REVERT: A 2893 TYR cc_start: 0.7020 (OUTLIER) cc_final: 0.5928 (m-80) REVERT: A 2912 LYS cc_start: 0.6839 (mtpt) cc_final: 0.6087 (mmtm) REVERT: A 2975 ILE cc_start: 0.7645 (mt) cc_final: 0.7340 (mt) outliers start: 124 outliers final: 106 residues processed: 339 average time/residue: 0.3661 time to fit residues: 196.5020 Evaluate side-chains 356 residues out of total 2568 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 236 time to evaluate : 2.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 33 PHE Chi-restraints excluded: chain A residue 40 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 86 LEU Chi-restraints excluded: chain A residue 106 VAL Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 124 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 162 ASN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 211 ASN Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 339 LEU Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 404 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 511 VAL Chi-restraints excluded: chain A residue 565 ASP Chi-restraints excluded: chain A residue 594 THR Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 728 THR Chi-restraints excluded: chain A residue 747 PHE Chi-restraints excluded: chain A residue 754 ARG Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 795 LEU Chi-restraints excluded: chain A residue 851 TYR Chi-restraints excluded: chain A residue 877 VAL Chi-restraints excluded: chain A residue 920 ASP Chi-restraints excluded: chain A residue 968 VAL Chi-restraints excluded: chain A residue 1001 VAL Chi-restraints excluded: chain A residue 1003 ASP Chi-restraints excluded: chain A residue 1031 TYR Chi-restraints excluded: chain A residue 1099 ASP Chi-restraints excluded: chain A residue 1131 THR Chi-restraints excluded: chain A residue 1160 THR Chi-restraints excluded: chain A residue 1199 VAL Chi-restraints excluded: chain A residue 1240 VAL Chi-restraints excluded: chain A residue 1249 VAL Chi-restraints excluded: chain A residue 1260 THR Chi-restraints excluded: chain A residue 1262 VAL Chi-restraints excluded: chain A residue 1277 THR Chi-restraints excluded: chain A residue 1329 ASP Chi-restraints excluded: chain A residue 1333 TYR Chi-restraints excluded: chain A residue 1342 TYR Chi-restraints excluded: chain A residue 1349 VAL Chi-restraints excluded: chain A residue 1355 GLU Chi-restraints excluded: chain A residue 1386 ASN Chi-restraints excluded: chain A residue 1408 ASN Chi-restraints excluded: chain A residue 1414 TRP Chi-restraints excluded: chain A residue 1447 ILE Chi-restraints excluded: chain A residue 1453 VAL Chi-restraints excluded: chain A residue 1480 THR Chi-restraints excluded: chain A residue 1495 VAL Chi-restraints excluded: chain A residue 1530 ASN Chi-restraints excluded: chain A residue 1569 ILE Chi-restraints excluded: chain A residue 1610 ILE Chi-restraints excluded: chain A residue 1611 SER Chi-restraints excluded: chain A residue 1637 THR Chi-restraints excluded: chain A residue 1650 VAL Chi-restraints excluded: chain A residue 1656 THR Chi-restraints excluded: chain A residue 1674 THR Chi-restraints excluded: chain A residue 1682 LEU Chi-restraints excluded: chain A residue 1684 ILE Chi-restraints excluded: chain A residue 1716 ASP Chi-restraints excluded: chain A residue 1718 GLU Chi-restraints excluded: chain A residue 1724 LEU Chi-restraints excluded: chain A residue 1735 LEU Chi-restraints excluded: chain A residue 1752 ILE Chi-restraints excluded: chain A residue 1798 THR Chi-restraints excluded: chain A residue 1805 VAL Chi-restraints excluded: chain A residue 1811 THR Chi-restraints excluded: chain A residue 1834 VAL Chi-restraints excluded: chain A residue 1872 GLN Chi-restraints excluded: chain A residue 1886 VAL Chi-restraints excluded: chain A residue 1898 THR Chi-restraints excluded: chain A residue 1950 THR Chi-restraints excluded: chain A residue 1990 ASP Chi-restraints excluded: chain A residue 2008 CYS Chi-restraints excluded: chain A residue 2027 THR Chi-restraints excluded: chain A residue 2033 ILE Chi-restraints excluded: chain A residue 2128 LEU Chi-restraints excluded: chain A residue 2151 ILE Chi-restraints excluded: chain A residue 2171 ASP Chi-restraints excluded: chain A residue 2173 LYS Chi-restraints excluded: chain A residue 2181 VAL Chi-restraints excluded: chain A residue 2194 LEU Chi-restraints excluded: chain A residue 2195 THR Chi-restraints excluded: chain A residue 2210 THR Chi-restraints excluded: chain A residue 2241 VAL Chi-restraints excluded: chain A residue 2253 CYS Chi-restraints excluded: chain A residue 2287 THR Chi-restraints excluded: chain A residue 2291 TRP Chi-restraints excluded: chain A residue 2408 THR Chi-restraints excluded: chain A residue 2481 VAL Chi-restraints excluded: chain A residue 2514 ILE Chi-restraints excluded: chain A residue 2515 VAL Chi-restraints excluded: chain A residue 2542 VAL Chi-restraints excluded: chain A residue 2578 SER Chi-restraints excluded: chain A residue 2584 ARG Chi-restraints excluded: chain A residue 2640 SER Chi-restraints excluded: chain A residue 2711 GLU Chi-restraints excluded: chain A residue 2726 SER Chi-restraints excluded: chain A residue 2822 LEU Chi-restraints excluded: chain A residue 2861 PHE Chi-restraints excluded: chain A residue 2862 VAL Chi-restraints excluded: chain A residue 2885 VAL Chi-restraints excluded: chain A residue 2889 LEU Chi-restraints excluded: chain A residue 2893 TYR Chi-restraints excluded: chain A residue 2906 ILE Chi-restraints excluded: chain A residue 2985 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 293 random chunks: chunk 184 optimal weight: 3.9990 chunk 247 optimal weight: 4.9990 chunk 71 optimal weight: 10.0000 chunk 214 optimal weight: 7.9990 chunk 34 optimal weight: 2.9990 chunk 64 optimal weight: 0.7980 chunk 232 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 239 optimal weight: 0.6980 chunk 29 optimal weight: 4.9990 chunk 42 optimal weight: 1.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 838 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1284 GLN ** A1570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1872 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.147615 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.124539 restraints weight = 38135.780| |-----------------------------------------------------------------------------| r_work (start): 0.3600 rms_B_bonded: 1.93 r_work: 0.3518 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.3408 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.3408 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7953 moved from start: 0.2296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 23896 Z= 0.285 Angle : 0.606 13.652 32319 Z= 0.318 Chirality : 0.046 0.212 3523 Planarity : 0.004 0.057 4164 Dihedral : 5.550 55.969 3277 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.81 % Favored : 93.16 % Rotamer: Outliers : 5.38 % Allowed : 27.45 % Favored : 67.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.15), residues: 2922 helix: 0.53 (0.30), residues: 326 sheet: -0.33 (0.17), residues: 963 loop : -1.44 (0.14), residues: 1633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A1577 HIS 0.004 0.001 HIS A1489 PHE 0.026 0.002 PHE A 134 TYR 0.030 0.002 TYR A1031 ARG 0.006 0.000 ARG A2354 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5863.00 seconds wall clock time: 106 minutes 46.42 seconds (6406.42 seconds total)