Starting phenix.real_space_refine on Sat Feb 17 20:30:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7egm_31136/02_2024/7egm_31136.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 63 5.16 5 C 12656 2.51 5 N 3382 2.21 5 O 3718 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 526": "NH1" <-> "NH2" Residue "A ARG 546": "NH1" <-> "NH2" Residue "A PHE 567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 572": "NH1" <-> "NH2" Residue "B PHE 696": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 772": "NH1" <-> "NH2" Residue "B TYR 777": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 881": "NH1" <-> "NH2" Residue "B ARG 926": "NH1" <-> "NH2" Residue "B PHE 1025": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1028": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1102": "NH1" <-> "NH2" Residue "B PHE 1183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1256": "OE1" <-> "OE2" Residue "B TYR 1299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 435": "NH1" <-> "NH2" Residue "C PHE 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 561": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 640": "NH1" <-> "NH2" Residue "C ARG 662": "NH1" <-> "NH2" Residue "C PHE 730": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 417": "OD1" <-> "OD2" Residue "D PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 525": "OE1" <-> "OE2" Residue "D ARG 564": "NH1" <-> "NH2" Residue "D PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 635": "OE1" <-> "OE2" Residue "D TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 667": "NH1" <-> "NH2" Residue "D PHE 671": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 681": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 685": "OE1" <-> "OE2" Residue "D ASP 695": "OD1" <-> "OD2" Residue "D GLU 711": "OE1" <-> "OE2" Residue "D PHE 729": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 761": "OE1" <-> "OE2" Residue "H PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 163": "NH1" <-> "NH2" Residue "H PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 299": "NH1" <-> "NH2" Residue "H ARG 428": "NH1" <-> "NH2" Residue "H ASP 510": "OD1" <-> "OD2" Residue "H TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 538": "OD1" <-> "OD2" Residue "H ARG 541": "NH1" <-> "NH2" Residue "I ARG 77": "NH1" <-> "NH2" Residue "I ARG 84": "NH1" <-> "NH2" Residue "I PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 135": "NH1" <-> "NH2" Residue "I ARG 143": "NH1" <-> "NH2" Residue "J ARG 241": "NH1" <-> "NH2" Residue "J PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 319": "NH1" <-> "NH2" Residue "J ARG 322": "NH1" <-> "NH2" Residue "J GLU 470": "OE1" <-> "OE2" Residue "J PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 345": "NH1" <-> "NH2" Residue "E ARG 347": "NH1" <-> "NH2" Residue "E PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 368": "NH1" <-> "NH2" Residue "E PHE 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 459": "OE1" <-> "OE2" Residue "E GLU 525": "OE1" <-> "OE2" Residue "E TYR 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 667": "NH1" <-> "NH2" Residue "E PHE 681": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 688": "NH1" <-> "NH2" Residue "E PHE 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 729": "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: 19819 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 877 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 3, 'TRANS': 105} Chain: "B" Number of atoms: 4098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 507, 4098 Classifications: {'peptide': 507} Link IDs: {'PTRANS': 25, 'TRANS': 481} Chain breaks: 8 Chain: "C" Number of atoms: 2747 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2747 Classifications: {'peptide': 337} Link IDs: {'PTRANS': 15, 'TRANS': 321} Chain breaks: 1 Chain: "D" Number of atoms: 3250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3250 Classifications: {'peptide': 395} Link IDs: {'PTRANS': 22, 'TRANS': 372} Chain breaks: 4 Chain: "H" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3145 Classifications: {'peptide': 388} Link IDs: {'PTRANS': 16, 'TRANS': 371} Chain breaks: 5 Chain: "I" Number of atoms: 888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 888 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 3, 'TRANS': 102} Chain breaks: 1 Chain: "J" Number of atoms: 1360 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1360 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 12, 'TRANS': 154} Chain breaks: 3 Chain: "E" Number of atoms: 3454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 422, 3454 Classifications: {'peptide': 422} Link IDs: {'PTRANS': 24, 'TRANS': 397} Chain breaks: 3 Time building chain proxies: 10.67, per 1000 atoms: 0.54 Number of scatterers: 19819 At special positions: 0 Unit cell: (148.24, 226.656, 108.494, 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 63 16.00 O 3718 8.00 N 3382 7.00 C 12656 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 7.99 Conformation dependent library (CDL) restraints added in 3.3 seconds 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4714 Finding SS restraints... Secondary structure from input PDB file: 92 helices and 9 sheets defined 55.4% alpha, 3.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.75 Creating SS restraints... Processing helix chain 'A' and resid 489 through 494 Processing helix chain 'A' and resid 494 through 518 removed outlier: 3.665A pdb=" N LEU A 500 " --> pdb=" O ILE A 496 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASP A 514 " --> pdb=" O ASN A 510 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LEU A 516 " --> pdb=" O CYS A 512 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN A 518 " --> pdb=" O ASP A 514 " (cutoff:3.500A) Processing helix chain 'A' and resid 527 through 538 Processing helix chain 'A' and resid 538 through 557 removed outlier: 3.884A pdb=" N ASN A 557 " --> pdb=" O GLU A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 575 through 588 removed outlier: 3.982A pdb=" N ALA A 579 " --> pdb=" O ASN A 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 678 through 692 removed outlier: 3.931A pdb=" N LYS B 688 " --> pdb=" O LYS B 684 " (cutoff:3.500A) Processing helix chain 'B' and resid 707 through 714 Processing helix chain 'B' and resid 719 through 734 removed outlier: 3.541A pdb=" N ALA B 725 " --> pdb=" O GLU B 721 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR B 732 " --> pdb=" O THR B 728 " (cutoff:3.500A) Processing helix chain 'B' and resid 747 through 765 removed outlier: 3.576A pdb=" N ASN B 762 " --> pdb=" O ASN B 758 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER B 764 " --> pdb=" O LEU B 760 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN B 765 " --> pdb=" O SER B 761 " (cutoff:3.500A) Processing helix chain 'B' and resid 793 through 800 Processing helix chain 'B' and resid 883 through 896 Processing helix chain 'B' and resid 909 through 929 removed outlier: 3.560A pdb=" N THR B 920 " --> pdb=" O ASP B 916 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N SER B 929 " --> pdb=" O LEU B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 933 through 938 Processing helix chain 'B' and resid 942 through 957 removed outlier: 3.982A pdb=" N TRP B 953 " --> pdb=" O SER B 949 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU B 954 " --> pdb=" O ASP B 950 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU B 956 " --> pdb=" O LEU B 952 " (cutoff:3.500A) Processing helix chain 'B' and resid 965 through 983 removed outlier: 3.806A pdb=" N LEU B 969 " --> pdb=" O ASN B 965 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS B 972 " --> pdb=" O ILE B 968 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE B 977 " --> pdb=" O LYS B 973 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE B 982 " --> pdb=" O VAL B 978 " (cutoff:3.500A) Processing helix chain 'B' and resid 990 through 1003 removed outlier: 3.703A pdb=" N LEU B 998 " --> pdb=" O CYS B 994 " (cutoff:3.500A) Processing helix chain 'B' and resid 1033 through 1037 removed outlier: 4.417A pdb=" N GLN B1036 " --> pdb=" O GLY B1033 " (cutoff:3.500A) Processing helix chain 'B' and resid 1038 through 1046 removed outlier: 3.587A pdb=" N ALA B1044 " --> pdb=" O VAL B1040 " (cutoff:3.500A) Processing helix chain 'B' and resid 1051 through 1063 removed outlier: 3.620A pdb=" N PHE B1057 " --> pdb=" O ASN B1053 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN B1063 " --> pdb=" O SER B1059 " (cutoff:3.500A) Processing helix chain 'B' and resid 1080 through 1091 removed outlier: 4.092A pdb=" N ASN B1090 " --> pdb=" O ARG B1086 " (cutoff:3.500A) Processing helix chain 'B' and resid 1103 through 1115 removed outlier: 3.578A pdb=" N ASN B1107 " --> pdb=" O HIS B1103 " (cutoff:3.500A) Processing helix chain 'B' and resid 1118 through 1125 removed outlier: 3.739A pdb=" N GLN B1125 " --> pdb=" O GLN B1121 " (cutoff:3.500A) Processing helix chain 'B' and resid 1130 through 1154 Proline residue: B1138 - end of helix Processing helix chain 'B' and resid 1188 through 1195 Processing helix chain 'B' and resid 1199 through 1213 Processing helix chain 'B' and resid 1233 through 1260 removed outlier: 3.713A pdb=" N ILE B1239 " --> pdb=" O PRO B1235 " (cutoff:3.500A) Processing helix chain 'B' and resid 1265 through 1271 Processing helix chain 'B' and resid 1278 through 1286 removed outlier: 3.537A pdb=" N ILE B1282 " --> pdb=" O THR B1278 " (cutoff:3.500A) Processing helix chain 'B' and resid 1292 through 1314 removed outlier: 4.090A pdb=" N ILE B1296 " --> pdb=" O ASP B1292 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLU B1314 " --> pdb=" O LEU B1310 " (cutoff:3.500A) Processing helix chain 'C' and resid 369 through 400 removed outlier: 3.817A pdb=" N SER C 375 " --> pdb=" O LYS C 371 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU C 377 " --> pdb=" O TYR C 373 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N TYR C 383 " --> pdb=" O HIS C 379 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP C 386 " --> pdb=" O LYS C 382 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N THR C 398 " --> pdb=" O SER C 394 " (cutoff:3.500A) Processing helix chain 'C' and resid 443 through 450 Processing helix chain 'C' and resid 487 through 499 Processing helix chain 'C' and resid 509 through 523 removed outlier: 4.078A pdb=" N ILE C 513 " --> pdb=" O HIS C 509 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLN C 522 " --> pdb=" O GLN C 518 " (cutoff:3.500A) Processing helix chain 'C' and resid 571 through 584 Processing helix chain 'C' and resid 589 through 610 removed outlier: 3.724A pdb=" N ALA C 594 " --> pdb=" O VAL C 590 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N HIS C 595 " --> pdb=" O THR C 591 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N SER C 607 " --> pdb=" O MET C 603 " (cutoff:3.500A) Processing helix chain 'C' and resid 635 through 639 removed outlier: 3.623A pdb=" N VAL C 638 " --> pdb=" O LEU C 635 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N TYR C 639 " --> pdb=" O ASP C 636 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 635 through 639' Processing helix chain 'C' and resid 641 through 646 Processing helix chain 'C' and resid 656 through 663 Processing helix chain 'D' and resid 308 through 312 removed outlier: 3.789A pdb=" N LYS D 312 " --> pdb=" O SER D 309 " (cutoff:3.500A) Processing helix chain 'D' and resid 320 through 327 removed outlier: 3.801A pdb=" N VAL D 324 " --> pdb=" O HIS D 320 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN D 325 " --> pdb=" O SER D 321 " (cutoff:3.500A) Processing helix chain 'D' and resid 328 through 331 removed outlier: 3.702A pdb=" N PHE D 331 " --> pdb=" O PRO D 328 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 328 through 331' Processing helix chain 'D' and resid 343 through 355 removed outlier: 3.642A pdb=" N PHE D 349 " --> pdb=" O ARG D 345 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ASN D 352 " --> pdb=" O ASN D 348 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N SER D 353 " --> pdb=" O PHE D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 374 through 388 removed outlier: 3.567A pdb=" N TRP D 388 " --> pdb=" O PHE D 384 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 444 Processing helix chain 'D' and resid 451 through 468 removed outlier: 3.746A pdb=" N LYS D 455 " --> pdb=" O SER D 451 " (cutoff:3.500A) Processing helix chain 'D' and resid 518 through 522 removed outlier: 3.534A pdb=" N GLU D 521 " --> pdb=" O LYS D 518 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN D 522 " --> pdb=" O ILE D 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 518 through 522' Processing helix chain 'D' and resid 528 through 542 Processing helix chain 'D' and resid 545 through 554 Processing helix chain 'D' and resid 557 through 567 Processing helix chain 'D' and resid 589 through 594 removed outlier: 3.751A pdb=" N LEU D 592 " --> pdb=" O LEU D 589 " (cutoff:3.500A) Processing helix chain 'D' and resid 605 through 615 removed outlier: 3.638A pdb=" N SER D 609 " --> pdb=" O ASN D 605 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR D 610 " --> pdb=" O PRO D 606 " (cutoff:3.500A) Processing helix chain 'D' and resid 619 through 640 removed outlier: 3.564A pdb=" N GLN D 640 " --> pdb=" O SER D 636 " (cutoff:3.500A) Processing helix chain 'D' and resid 673 through 741 removed outlier: 3.511A pdb=" N ARG D 677 " --> pdb=" O THR D 673 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N SER D 741 " --> pdb=" O VAL D 737 " (cutoff:3.500A) Processing helix chain 'D' and resid 762 through 776 removed outlier: 3.703A pdb=" N LYS D 776 " --> pdb=" O SER D 772 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 60 removed outlier: 3.856A pdb=" N MET H 59 " --> pdb=" O PRO H 56 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL H 60 " --> pdb=" O SER H 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 56 through 60' Processing helix chain 'H' and resid 70 through 106 removed outlier: 4.050A pdb=" N SER H 74 " --> pdb=" O PRO H 70 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU H 78 " --> pdb=" O SER H 74 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU H 85 " --> pdb=" O SER H 81 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N HIS H 87 " --> pdb=" O LYS H 83 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N VAL H 100 " --> pdb=" O MET H 96 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA H 101 " --> pdb=" O LYS H 97 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG H 105 " --> pdb=" O ALA H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 313 through 319 removed outlier: 3.636A pdb=" N ILE H 317 " --> pdb=" O GLN H 313 " (cutoff:3.500A) Processing helix chain 'H' and resid 324 through 338 removed outlier: 4.557A pdb=" N ILE H 332 " --> pdb=" O ALA H 328 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N TYR H 333 " --> pdb=" O ILE H 329 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS H 337 " --> pdb=" O TYR H 333 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU H 338 " --> pdb=" O LYS H 334 " (cutoff:3.500A) Processing helix chain 'H' and resid 382 through 387 removed outlier: 4.262A pdb=" N THR H 387 " --> pdb=" O THR H 383 " (cutoff:3.500A) Processing helix chain 'H' and resid 403 through 408 Processing helix chain 'H' and resid 457 through 510 removed outlier: 4.120A pdb=" N ALA H 463 " --> pdb=" O SER H 459 " (cutoff:3.500A) Proline residue: H 478 - end of helix removed outlier: 3.623A pdb=" N GLU H 486 " --> pdb=" O LEU H 482 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN H 493 " --> pdb=" O SER H 489 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE H 507 " --> pdb=" O PHE H 503 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER H 508 " --> pdb=" O PHE H 504 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP H 510 " --> pdb=" O LYS H 506 " (cutoff:3.500A) Processing helix chain 'H' and resid 513 through 521 removed outlier: 4.452A pdb=" N ILE H 519 " --> pdb=" O LEU H 515 " (cutoff:3.500A) Processing helix chain 'H' and resid 522 through 531 removed outlier: 3.757A pdb=" N LEU H 529 " --> pdb=" O ALA H 525 " (cutoff:3.500A) Processing helix chain 'H' and resid 544 through 549 Processing helix chain 'H' and resid 549 through 564 removed outlier: 3.904A pdb=" N LEU H 553 " --> pdb=" O ASN H 549 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG H 554 " --> pdb=" O GLU H 550 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU H 555 " --> pdb=" O ALA H 551 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU H 558 " --> pdb=" O ARG H 554 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 81 removed outlier: 3.884A pdb=" N LYS I 75 " --> pdb=" O GLN I 71 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN I 76 " --> pdb=" O GLN I 72 " (cutoff:3.500A) Processing helix chain 'I' and resid 102 through 122 removed outlier: 3.607A pdb=" N ALA I 117 " --> pdb=" O SER I 113 " (cutoff:3.500A) Processing helix chain 'I' and resid 140 through 151 removed outlier: 3.621A pdb=" N MET I 146 " --> pdb=" O ILE I 142 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN I 149 " --> pdb=" O LEU I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 154 No H-bonds generated for 'chain 'I' and resid 152 through 154' Processing helix chain 'J' and resid 230 through 241 removed outlier: 3.787A pdb=" N SER J 235 " --> pdb=" O THR J 231 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LYS J 236 " --> pdb=" O ASN J 232 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER J 238 " --> pdb=" O ILE J 234 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU J 239 " --> pdb=" O SER J 235 " (cutoff:3.500A) Processing helix chain 'J' and resid 284 through 294 Processing helix chain 'J' and resid 329 through 335 Processing helix chain 'J' and resid 450 through 458 removed outlier: 3.555A pdb=" N LEU J 454 " --> pdb=" O GLU J 450 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU J 455 " --> pdb=" O LYS J 451 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLU J 456 " --> pdb=" O ASN J 452 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG J 457 " --> pdb=" O THR J 453 " (cutoff:3.500A) Processing helix chain 'J' and resid 465 through 500 removed outlier: 3.657A pdb=" N HIS J 471 " --> pdb=" O LYS J 467 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N VAL J 485 " --> pdb=" O GLY J 481 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS J 495 " --> pdb=" O LYS J 491 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN J 498 " --> pdb=" O LYS J 494 " (cutoff:3.500A) Processing helix chain 'E' and resid 310 through 312 No H-bonds generated for 'chain 'E' and resid 310 through 312' Processing helix chain 'E' and resid 320 through 327 Processing helix chain 'E' and resid 328 through 331 Processing helix chain 'E' and resid 339 through 355 Processing helix chain 'E' and resid 363 through 371 removed outlier: 3.800A pdb=" N ALA E 367 " --> pdb=" O SER E 363 " (cutoff:3.500A) Processing helix chain 'E' and resid 374 through 388 Processing helix chain 'E' and resid 433 through 444 Processing helix chain 'E' and resid 447 through 468 Processing helix chain 'E' and resid 514 through 524 removed outlier: 3.926A pdb=" N ASP E 524 " --> pdb=" O LEU E 520 " (cutoff:3.500A) Processing helix chain 'E' and resid 528 through 542 Processing helix chain 'E' and resid 545 through 554 removed outlier: 3.640A pdb=" N VAL E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) Processing helix chain 'E' and resid 557 through 566 Processing helix chain 'E' and resid 591 through 595 removed outlier: 3.566A pdb=" N ALA E 595 " --> pdb=" O LEU E 592 " (cutoff:3.500A) Processing helix chain 'E' and resid 605 through 616 Processing helix chain 'E' and resid 619 through 627 removed outlier: 3.510A pdb=" N VAL E 623 " --> pdb=" O ASN E 619 " (cutoff:3.500A) Processing helix chain 'E' and resid 637 through 644 Processing helix chain 'E' and resid 648 through 747 removed outlier: 3.697A pdb=" N HIS E 652 " --> pdb=" O LYS E 648 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ILE E 653 " --> pdb=" O PRO E 649 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA E 696 " --> pdb=" O GLU E 692 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LYS E 697 " --> pdb=" O LYS E 693 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N LYS E 702 " --> pdb=" O LEU E 698 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LYS E 703 " --> pdb=" O ASN E 699 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LEU E 704 " --> pdb=" O HIS E 700 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET E 708 " --> pdb=" O LEU E 704 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU E 709 " --> pdb=" O GLU E 705 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN E 732 " --> pdb=" O ASN E 728 " (cutoff:3.500A) Processing helix chain 'E' and resid 763 through 776 removed outlier: 4.737A pdb=" N LYS E 776 " --> pdb=" O SER E 772 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 705 through 706 removed outlier: 5.953A pdb=" N ILE B 705 " --> pdb=" O ILE C 427 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'B' and resid 1006 through 1007 removed outlier: 4.740A pdb=" N GLN B1006 " --> pdb=" O ASN B1026 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 457 through 461 Processing sheet with id=AA4, first strand: chain 'C' and resid 543 through 552 Processing sheet with id=AA5, first strand: chain 'D' and resid 414 through 417 Processing sheet with id=AA6, first strand: chain 'H' and resid 281 through 283 removed outlier: 3.595A pdb=" N ILE H 442 " --> pdb=" O LEU H 125 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 184 through 189 removed outlier: 3.816A pdb=" N SER H 184 " --> pdb=" O LEU H 298 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER H 296 " --> pdb=" O VAL H 186 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL H 291 " --> pdb=" O VAL H 427 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR H 425 " --> pdb=" O CYS H 293 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 308 through 309 Processing sheet with id=AA9, first strand: chain 'H' and resid 378 through 379 909 hydrogen bonds defined for protein. 2691 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: 7.90 Time building geometry restraints manager: 8.59 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: 5814 1.34 - 1.45: 3112 1.45 - 1.57: 11168 1.57 - 1.69: 0 1.69 - 1.81: 108 Bond restraints: 20202 Sorted by residual: bond pdb=" N ARG C 435 " pdb=" CA ARG C 435 " ideal model delta sigma weight residual 1.456 1.491 -0.034 1.21e-02 6.83e+03 8.08e+00 bond pdb=" N VAL A 545 " pdb=" CA VAL A 545 " ideal model delta sigma weight residual 1.461 1.494 -0.033 1.19e-02 7.06e+03 7.76e+00 bond pdb=" N ARG B 905 " pdb=" CA ARG B 905 " ideal model delta sigma weight residual 1.457 1.493 -0.036 1.29e-02 6.01e+03 7.58e+00 bond pdb=" N ASN C 434 " pdb=" CA ASN C 434 " ideal model delta sigma weight residual 1.458 1.490 -0.031 1.14e-02 7.69e+03 7.53e+00 bond pdb=" N VAL D 432 " pdb=" CA VAL D 432 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.19e-02 7.06e+03 7.52e+00 ... (remaining 20197 not shown) Histogram of bond angle deviations from ideal: 99.73 - 106.98: 632 106.98 - 114.23: 11816 114.23 - 121.47: 10392 121.47 - 128.72: 4309 128.72 - 135.97: 130 Bond angle restraints: 27279 Sorted by residual: angle pdb=" C SER D 397 " pdb=" N LYS D 398 " pdb=" CA LYS D 398 " ideal model delta sigma weight residual 121.54 132.24 -10.70 1.91e+00 2.74e-01 3.14e+01 angle pdb=" C ILE I 94 " pdb=" N HIS I 95 " pdb=" CA HIS I 95 " ideal model delta sigma weight residual 121.54 131.79 -10.25 1.91e+00 2.74e-01 2.88e+01 angle pdb=" C ILE C 625 " pdb=" N ARG C 626 " pdb=" CA ARG C 626 " ideal model delta sigma weight residual 121.54 130.97 -9.43 1.91e+00 2.74e-01 2.44e+01 angle pdb=" C GLN C 508 " pdb=" N HIS C 509 " pdb=" CA HIS C 509 " ideal model delta sigma weight residual 121.31 128.21 -6.90 1.49e+00 4.50e-01 2.14e+01 angle pdb=" C ASP D 524 " pdb=" N GLU D 525 " pdb=" CA GLU D 525 " ideal model delta sigma weight residual 120.38 126.90 -6.52 1.46e+00 4.69e-01 2.00e+01 ... (remaining 27274 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.79: 11146 17.79 - 35.58: 915 35.58 - 53.37: 296 53.37 - 71.16: 78 71.16 - 88.95: 15 Dihedral angle restraints: 12450 sinusoidal: 5252 harmonic: 7198 Sorted by residual: dihedral pdb=" CA GLN C 508 " pdb=" C GLN C 508 " pdb=" N HIS C 509 " pdb=" CA HIS C 509 " ideal model delta harmonic sigma weight residual -180.00 -150.27 -29.73 0 5.00e+00 4.00e-02 3.54e+01 dihedral pdb=" CA LEU H 418 " pdb=" C LEU H 418 " pdb=" N GLN H 419 " pdb=" CA GLN H 419 " ideal model delta harmonic sigma weight residual -180.00 -151.27 -28.73 0 5.00e+00 4.00e-02 3.30e+01 dihedral pdb=" CA ILE I 38 " pdb=" C ILE I 38 " pdb=" N PRO I 39 " pdb=" CA PRO I 39 " ideal model delta harmonic sigma weight residual -180.00 -151.62 -28.38 0 5.00e+00 4.00e-02 3.22e+01 ... (remaining 12447 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 2571 0.063 - 0.126: 443 0.126 - 0.190: 50 0.190 - 0.253: 6 0.253 - 0.316: 1 Chirality restraints: 3071 Sorted by residual: chirality pdb=" CA VAL C 432 " pdb=" N VAL C 432 " pdb=" C VAL C 432 " pdb=" CB VAL C 432 " both_signs ideal model delta sigma weight residual False 2.44 2.76 -0.32 2.00e-01 2.50e+01 2.50e+00 chirality pdb=" CA LEU H 388 " pdb=" N LEU H 388 " pdb=" C LEU H 388 " pdb=" CB LEU H 388 " both_signs ideal model delta sigma weight residual False 2.51 2.74 -0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CB ILE B 868 " pdb=" CA ILE B 868 " pdb=" CG1 ILE B 868 " pdb=" CG2 ILE B 868 " both_signs ideal model delta sigma weight residual False 2.64 2.43 0.21 2.00e-01 2.50e+01 1.11e+00 ... (remaining 3068 not shown) Planarity restraints: 3491 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL C 430 " 0.020 2.00e-02 2.50e+03 4.10e-02 1.68e+01 pdb=" C VAL C 430 " -0.071 2.00e-02 2.50e+03 pdb=" O VAL C 430 " 0.027 2.00e-02 2.50e+03 pdb=" N GLU C 431 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR J 462 " -0.039 5.00e-02 4.00e+02 5.93e-02 5.63e+00 pdb=" N PRO J 463 " 0.103 5.00e-02 4.00e+02 pdb=" CA PRO J 463 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO J 463 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B1155 " 0.037 5.00e-02 4.00e+02 5.57e-02 4.96e+00 pdb=" N PRO B1156 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO B1156 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO B1156 " 0.033 5.00e-02 4.00e+02 ... (remaining 3488 not shown) Histogram of nonbonded interaction distances: 1.44 - 2.13: 11 2.13 - 2.82: 6078 2.82 - 3.52: 25956 3.52 - 4.21: 44583 4.21 - 4.90: 78305 Nonbonded interactions: 154933 Sorted by model distance: nonbonded pdb=" NH1 ARG C 435 " pdb=" OH TYR E 361 " model vdw 1.440 2.520 nonbonded pdb=" NH1 ARG C 435 " pdb=" CZ TYR E 361 " model vdw 1.486 3.340 nonbonded pdb=" NH2 ARG C 435 " pdb=" CE2 TYR E 361 " model vdw 1.539 3.420 nonbonded pdb=" O ASN B 941 " pdb=" N TYR B 943 " model vdw 1.891 2.520 nonbonded pdb=" O PRO B 867 " pdb=" OD2 ASP B 950 " model vdw 1.957 3.040 ... (remaining 154928 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'D' and (resid 299 through 742 or resid 762 through 781)) selection = (chain 'E' and (resid 299 through 468 or resid 514 through 640 or resid 666 thro \ ugh 742 or resid 762 through 781)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.000 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: 0.010 Extract box with map and model: 13.640 Check model and map are aligned: 0.320 Set scattering table: 0.190 Process input model: 55.790 Find NCS groups from input model: 1.120 Set up NCS constraints: 0.140 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:4.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 79.080 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7994 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 20202 Z= 0.291 Angle : 0.813 10.968 27279 Z= 0.480 Chirality : 0.048 0.316 3071 Planarity : 0.006 0.059 3491 Dihedral : 15.456 88.952 7736 Min Nonbonded Distance : 1.440 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.30 % Allowed : 6.30 % Favored : 93.40 % Rotamer: Outliers : 8.61 % Allowed : 10.02 % Favored : 81.37 % 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: -3.86 (0.13), residues: 2365 helix: -2.23 (0.11), residues: 1298 sheet: -1.57 (0.59), residues: 68 loop : -3.00 (0.16), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 546 HIS 0.007 0.001 HIS I 95 PHE 0.013 0.001 PHE H 278 TYR 0.031 0.002 TYR E 576 ARG 0.005 0.001 ARG C 728 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 518 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 323 time to evaluate : 2.614 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 497 TYR cc_start: 0.9132 (t80) cc_final: 0.8839 (t80) REVERT: A 543 LYS cc_start: 0.9152 (mttt) cc_final: 0.8946 (mttm) REVERT: A 553 GLU cc_start: 0.8422 (tp30) cc_final: 0.7652 (tp30) REVERT: B 719 LEU cc_start: 0.9089 (tp) cc_final: 0.8858 (tp) REVERT: B 747 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7179 (tm-30) REVERT: B 792 HIS cc_start: 0.6231 (OUTLIER) cc_final: 0.5678 (t-90) REVERT: B 975 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.8900 (tp) REVERT: C 368 PHE cc_start: 0.8395 (OUTLIER) cc_final: 0.8093 (t80) REVERT: C 392 MET cc_start: 0.7981 (mmm) cc_final: 0.7749 (mmp) REVERT: C 465 ASP cc_start: 0.7848 (m-30) cc_final: 0.7627 (m-30) REVERT: C 473 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8042 (tm) REVERT: C 495 MET cc_start: 0.8767 (ttp) cc_final: 0.8534 (ttm) REVERT: C 505 THR cc_start: 0.8670 (OUTLIER) cc_final: 0.8287 (t) REVERT: C 635 LEU cc_start: 0.8245 (OUTLIER) cc_final: 0.7866 (tp) REVERT: C 640 ARG cc_start: 0.8220 (OUTLIER) cc_final: 0.7774 (mtm110) REVERT: C 750 GLU cc_start: 0.8865 (OUTLIER) cc_final: 0.8529 (pm20) REVERT: D 417 ASP cc_start: 0.8722 (OUTLIER) cc_final: 0.8442 (m-30) REVERT: D 444 MET cc_start: 0.8441 (mtm) cc_final: 0.7246 (mtm) REVERT: D 450 GLU cc_start: 0.6661 (OUTLIER) cc_final: 0.4756 (tm-30) REVERT: D 525 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7895 (pm20) REVERT: D 720 GLU cc_start: 0.8468 (tm-30) cc_final: 0.8020 (tm-30) REVERT: D 778 GLU cc_start: 0.6280 (mt-10) cc_final: 0.5960 (tp30) REVERT: H 99 MET cc_start: 0.8573 (mmm) cc_final: 0.8250 (mmm) REVERT: H 118 ASN cc_start: 0.6004 (OUTLIER) cc_final: 0.5488 (p0) REVERT: H 317 ILE cc_start: 0.8321 (OUTLIER) cc_final: 0.8094 (mp) REVERT: H 332 ILE cc_start: 0.8044 (OUTLIER) cc_final: 0.7824 (mm) REVERT: H 383 THR cc_start: 0.7734 (OUTLIER) cc_final: 0.7491 (p) REVERT: H 384 GLN cc_start: 0.6871 (OUTLIER) cc_final: 0.6486 (pt0) REVERT: I 75 LYS cc_start: 0.8572 (mttt) cc_final: 0.8150 (tppt) REVERT: I 81 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7790 (mt-10) REVERT: I 97 GLU cc_start: 0.8656 (OUTLIER) cc_final: 0.8197 (tt0) REVERT: I 109 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8485 (ttpp) REVERT: I 112 ILE cc_start: 0.9405 (mm) cc_final: 0.9010 (mm) REVERT: I 129 ASP cc_start: 0.6486 (m-30) cc_final: 0.6141 (t0) REVERT: I 132 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6448 (pm20) REVERT: I 140 LYS cc_start: 0.8728 (OUTLIER) cc_final: 0.8357 (mtpt) REVERT: I 148 LYS cc_start: 0.8475 (tptt) cc_final: 0.8268 (tppt) REVERT: J 276 ILE cc_start: 0.7997 (tp) cc_final: 0.7178 (tt) REVERT: J 287 GLU cc_start: 0.8510 (mp0) cc_final: 0.8144 (mp0) REVERT: J 295 LYS cc_start: 0.8240 (mmtp) cc_final: 0.8009 (mmtm) REVERT: J 491 LYS cc_start: 0.7865 (mttt) cc_final: 0.7077 (tttt) REVERT: E 516 LYS cc_start: 0.1534 (OUTLIER) cc_final: 0.1303 (mtpp) REVERT: E 518 LYS cc_start: 0.6561 (OUTLIER) cc_final: 0.5425 (mtpt) REVERT: E 691 MET cc_start: 0.8586 (OUTLIER) cc_final: 0.8252 (mtt) REVERT: E 718 GLN cc_start: 0.8958 (mt0) cc_final: 0.8678 (mt0) outliers start: 195 outliers final: 49 residues processed: 489 average time/residue: 0.3220 time to fit residues: 240.3158 Evaluate side-chains 278 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 206 time to evaluate : 2.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain B residue 747 GLU Chi-restraints excluded: chain B residue 792 HIS Chi-restraints excluded: chain B residue 900 THR Chi-restraints excluded: chain B residue 950 ASP Chi-restraints excluded: chain B residue 975 LEU Chi-restraints excluded: chain B residue 981 ASN Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1258 CYS Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 581 GLN Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain C residue 640 ARG Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain D residue 311 SER Chi-restraints excluded: chain D residue 363 SER Chi-restraints excluded: chain D residue 372 SER Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 525 GLU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 317 ILE Chi-restraints excluded: chain H residue 332 ILE Chi-restraints excluded: chain H residue 383 THR Chi-restraints excluded: chain H residue 384 GLN Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 561 LEU Chi-restraints excluded: chain I residue 89 GLN Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 98 SER Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 136 LEU Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 516 LYS Chi-restraints excluded: chain E residue 518 LYS Chi-restraints excluded: chain E residue 522 GLN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 593 LYS Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 703 LYS Chi-restraints excluded: chain E residue 716 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 200 optimal weight: 1.9990 chunk 180 optimal weight: 6.9990 chunk 100 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 chunk 121 optimal weight: 3.9990 chunk 96 optimal weight: 2.9990 chunk 186 optimal weight: 0.0070 chunk 72 optimal weight: 0.6980 chunk 113 optimal weight: 4.9990 chunk 138 optimal weight: 0.9990 chunk 216 optimal weight: 5.9990 overall best weight: 1.3404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 564 HIS A 575 ASN A 584 GLN B 708 HIS B 718 ASN B 765 GLN B 792 HIS ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 941 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1107 ASN B1120 GLN B1135 GLN B1142 GLN B1199 ASN B1213 ASN B1294 GLN B1307 ASN C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 651 ASN D 416 HIS D 533 GLN D 560 GLN D 567 GLN D 766 GLN D 785 ASN ** H 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 563 ASN I 48 ASN I 49 ASN ** I 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 89 GLN I 110 ASN I 119 ASN J 280 GLN E 359 ASN E 394 GLN E 522 GLN E 567 GLN E 587 ASN E 597 HIS E 680 ASN E 690 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.1925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 20202 Z= 0.295 Angle : 0.634 10.747 27279 Z= 0.322 Chirality : 0.042 0.182 3071 Planarity : 0.005 0.046 3491 Dihedral : 9.355 66.637 2754 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.21 % Allowed : 6.68 % Favored : 93.11 % Rotamer: Outliers : 5.78 % Allowed : 14.83 % Favored : 79.38 % 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: -1.96 (0.16), residues: 2365 helix: -0.27 (0.14), residues: 1338 sheet: -1.46 (0.57), residues: 76 loop : -2.81 (0.18), residues: 951 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 546 HIS 0.010 0.001 HIS C 509 PHE 0.012 0.001 PHE E 542 TYR 0.020 0.002 TYR H 546 ARG 0.005 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 338 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 207 time to evaluate : 2.470 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 543 LYS cc_start: 0.9254 (mttt) cc_final: 0.9021 (mttm) REVERT: B 712 MET cc_start: 0.8951 (mmm) cc_final: 0.8742 (mmm) REVERT: B 975 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8953 (tt) REVERT: B 1134 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7925 (m-30) REVERT: C 392 MET cc_start: 0.8087 (mmm) cc_final: 0.7873 (mmt) REVERT: C 505 THR cc_start: 0.8667 (OUTLIER) cc_final: 0.8284 (t) REVERT: C 518 GLN cc_start: 0.8457 (tp-100) cc_final: 0.8136 (tp-100) REVERT: C 640 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.7546 (mtm110) REVERT: C 744 ASP cc_start: 0.7981 (t0) cc_final: 0.7544 (t0) REVERT: C 750 GLU cc_start: 0.8840 (OUTLIER) cc_final: 0.8521 (pm20) REVERT: D 350 MET cc_start: 0.8496 (OUTLIER) cc_final: 0.8193 (mtt) REVERT: D 444 MET cc_start: 0.8312 (mtm) cc_final: 0.7698 (mtm) REVERT: D 525 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.7929 (pm20) REVERT: D 635 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.6975 (mp0) REVERT: H 98 ARG cc_start: 0.8928 (tpp-160) cc_final: 0.8719 (tpt-90) REVERT: H 118 ASN cc_start: 0.6283 (OUTLIER) cc_final: 0.5487 (t0) REVERT: I 75 LYS cc_start: 0.8444 (mttt) cc_final: 0.8186 (tppt) REVERT: I 81 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7830 (mt-10) REVERT: I 97 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8263 (tt0) REVERT: I 112 ILE cc_start: 0.9403 (mm) cc_final: 0.8833 (mt) REVERT: I 118 PHE cc_start: 0.8987 (t80) cc_final: 0.8785 (t80) REVERT: I 129 ASP cc_start: 0.6335 (OUTLIER) cc_final: 0.5941 (t0) REVERT: I 132 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6442 (pm20) REVERT: I 140 LYS cc_start: 0.8801 (OUTLIER) cc_final: 0.8402 (mtpt) REVERT: J 491 LYS cc_start: 0.7908 (mttt) cc_final: 0.7261 (tttp) REVERT: E 516 LYS cc_start: 0.1678 (OUTLIER) cc_final: 0.0917 (mttm) REVERT: E 691 MET cc_start: 0.8728 (mtm) cc_final: 0.8450 (mtt) REVERT: E 718 GLN cc_start: 0.8987 (mt0) cc_final: 0.8733 (mt0) outliers start: 131 outliers final: 65 residues processed: 316 average time/residue: 0.3336 time to fit residues: 163.4534 Evaluate side-chains 255 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 177 time to evaluate : 2.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 678 ASP Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 975 LEU Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1091 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1275 LEU Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 451 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 505 THR Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 640 ARG Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 311 SER Chi-restraints excluded: chain D residue 327 LEU Chi-restraints excluded: chain D residue 350 MET Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 525 GLU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 95 HIS Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 98 SER Chi-restraints excluded: chain I residue 100 THR Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 129 ASP Chi-restraints excluded: chain I residue 136 LEU Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 455 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain J residue 485 VAL Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 516 LYS Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 587 ASN Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 703 LYS Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 120 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 179 optimal weight: 1.9990 chunk 147 optimal weight: 7.9990 chunk 59 optimal weight: 0.6980 chunk 216 optimal weight: 4.9990 chunk 233 optimal weight: 0.8980 chunk 192 optimal weight: 0.8980 chunk 214 optimal weight: 0.0670 chunk 73 optimal weight: 0.7980 chunk 173 optimal weight: 3.9990 overall best weight: 0.6718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 941 ASN B1142 GLN C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 581 GLN D 567 GLN ** H 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 HIS H 460 GLN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 ASN E 700 HIS ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8035 moved from start: 0.2319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 20202 Z= 0.179 Angle : 0.553 8.237 27279 Z= 0.280 Chirality : 0.040 0.217 3071 Planarity : 0.004 0.042 3491 Dihedral : 7.368 59.126 2679 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.47 % Favored : 93.45 % Rotamer: Outliers : 4.68 % Allowed : 16.16 % Favored : 79.16 % 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: -1.00 (0.17), residues: 2365 helix: 0.56 (0.14), residues: 1347 sheet: -0.71 (0.63), residues: 70 loop : -2.53 (0.19), residues: 948 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 546 HIS 0.010 0.001 HIS C 509 PHE 0.029 0.001 PHE B1286 TYR 0.016 0.001 TYR E 576 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 314 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 208 time to evaluate : 2.511 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 543 LYS cc_start: 0.9231 (mttt) cc_final: 0.9028 (mttm) REVERT: B 1134 ASP cc_start: 0.8101 (OUTLIER) cc_final: 0.7817 (m-30) REVERT: C 392 MET cc_start: 0.8071 (mmm) cc_final: 0.7812 (mmt) REVERT: C 489 GLU cc_start: 0.7834 (pm20) cc_final: 0.7445 (pt0) REVERT: C 640 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.7492 (mtm110) REVERT: C 744 ASP cc_start: 0.7899 (t0) cc_final: 0.7497 (t0) REVERT: C 750 GLU cc_start: 0.8837 (OUTLIER) cc_final: 0.8500 (pm20) REVERT: D 450 GLU cc_start: 0.6652 (OUTLIER) cc_final: 0.4736 (tm-30) REVERT: D 525 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7868 (pm20) REVERT: D 720 GLU cc_start: 0.8453 (tm-30) cc_final: 0.8165 (tm-30) REVERT: H 98 ARG cc_start: 0.8919 (tpp-160) cc_final: 0.8707 (ttt-90) REVERT: H 118 ASN cc_start: 0.6417 (OUTLIER) cc_final: 0.5587 (t0) REVERT: H 317 ILE cc_start: 0.8258 (OUTLIER) cc_final: 0.8003 (mp) REVERT: H 383 THR cc_start: 0.7744 (OUTLIER) cc_final: 0.7148 (p) REVERT: I 97 GLU cc_start: 0.8675 (OUTLIER) cc_final: 0.8300 (tt0) REVERT: I 112 ILE cc_start: 0.9371 (mm) cc_final: 0.8889 (mt) REVERT: I 129 ASP cc_start: 0.6336 (OUTLIER) cc_final: 0.6057 (t0) REVERT: I 140 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8431 (mtpt) REVERT: J 491 LYS cc_start: 0.7902 (mttt) cc_final: 0.7241 (tttp) REVERT: E 429 LYS cc_start: 0.8131 (tttt) cc_final: 0.7416 (mttp) REVERT: E 691 MET cc_start: 0.8782 (mtm) cc_final: 0.8423 (mtt) REVERT: E 718 GLN cc_start: 0.8976 (mt0) cc_final: 0.8640 (mt0) outliers start: 106 outliers final: 72 residues processed: 298 average time/residue: 0.3056 time to fit residues: 142.3943 Evaluate side-chains 264 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 181 time to evaluate : 2.469 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1091 LEU Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1259 LEU Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 451 ASN Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 509 HIS Chi-restraints excluded: chain C residue 581 GLN Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 640 ARG Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 525 GLU Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain D residue 694 LEU Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 158 MET Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 317 ILE Chi-restraints excluded: chain H residue 383 THR Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 98 SER Chi-restraints excluded: chain I residue 100 THR Chi-restraints excluded: chain I residue 129 ASP Chi-restraints excluded: chain I residue 136 LEU Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 455 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 687 ILE Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 703 LYS Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 213 optimal weight: 9.9990 chunk 162 optimal weight: 2.9990 chunk 112 optimal weight: 0.4980 chunk 23 optimal weight: 0.2980 chunk 103 optimal weight: 4.9990 chunk 145 optimal weight: 6.9990 chunk 217 optimal weight: 2.9990 chunk 230 optimal weight: 0.5980 chunk 113 optimal weight: 0.9980 chunk 205 optimal weight: 2.9990 chunk 61 optimal weight: 0.7980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN A 556 GLN ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1199 ASN C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 93 ASN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 ASN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.2560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 20202 Z= 0.175 Angle : 0.540 8.576 27279 Z= 0.272 Chirality : 0.040 0.193 3071 Planarity : 0.004 0.041 3491 Dihedral : 6.757 58.343 2662 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.68 % Favored : 93.23 % Rotamer: Outliers : 4.64 % Allowed : 16.25 % Favored : 79.12 % 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: -0.56 (0.18), residues: 2365 helix: 0.94 (0.15), residues: 1351 sheet: -1.21 (0.57), residues: 88 loop : -2.34 (0.19), residues: 926 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.012 0.001 HIS C 509 PHE 0.011 0.001 PHE E 707 TYR 0.018 0.001 TYR E 576 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 199 time to evaluate : 2.795 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 1133 ILE cc_start: 0.9407 (OUTLIER) cc_final: 0.9000 (pp) REVERT: B 1134 ASP cc_start: 0.8072 (OUTLIER) cc_final: 0.7860 (m-30) REVERT: B 1312 ASN cc_start: 0.7836 (t0) cc_final: 0.7536 (t0) REVERT: C 368 PHE cc_start: 0.8456 (OUTLIER) cc_final: 0.8129 (t80) REVERT: C 392 MET cc_start: 0.8081 (mmm) cc_final: 0.7820 (mmt) REVERT: C 640 ARG cc_start: 0.8350 (OUTLIER) cc_final: 0.7479 (mtm110) REVERT: C 744 ASP cc_start: 0.7876 (t0) cc_final: 0.7472 (t0) REVERT: C 754 LEU cc_start: 0.6892 (OUTLIER) cc_final: 0.6472 (tp) REVERT: D 350 MET cc_start: 0.8435 (mtt) cc_final: 0.8133 (mtt) REVERT: D 450 GLU cc_start: 0.6827 (OUTLIER) cc_final: 0.4933 (tm-30) REVERT: D 720 GLU cc_start: 0.8567 (tm-30) cc_final: 0.8148 (tm-30) REVERT: H 118 ASN cc_start: 0.6340 (OUTLIER) cc_final: 0.5621 (t0) REVERT: H 182 ILE cc_start: 0.6036 (OUTLIER) cc_final: 0.5675 (mm) REVERT: H 308 MET cc_start: 0.8048 (mpp) cc_final: 0.7751 (mpp) REVERT: H 309 SER cc_start: 0.8269 (m) cc_final: 0.7849 (t) REVERT: H 317 ILE cc_start: 0.8269 (OUTLIER) cc_final: 0.8025 (mp) REVERT: H 416 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7773 (tp) REVERT: I 97 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.8338 (tt0) REVERT: I 112 ILE cc_start: 0.9368 (mm) cc_final: 0.9062 (mt) REVERT: I 129 ASP cc_start: 0.6341 (OUTLIER) cc_final: 0.6080 (t0) REVERT: J 491 LYS cc_start: 0.7874 (mttt) cc_final: 0.7272 (tttt) REVERT: E 429 LYS cc_start: 0.8120 (tttt) cc_final: 0.7415 (mttp) REVERT: E 445 ASN cc_start: 0.5930 (OUTLIER) cc_final: 0.5469 (p0) REVERT: E 523 ILE cc_start: 0.7146 (mm) cc_final: 0.6916 (mm) REVERT: E 691 MET cc_start: 0.8788 (mtm) cc_final: 0.8386 (mtt) REVERT: E 718 GLN cc_start: 0.8979 (mt0) cc_final: 0.8637 (mt0) outliers start: 105 outliers final: 70 residues processed: 288 average time/residue: 0.3038 time to fit residues: 138.2769 Evaluate side-chains 261 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 178 time to evaluate : 2.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1091 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 451 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 581 GLN Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 640 ARG Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 158 MET Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 317 ILE Chi-restraints excluded: chain H residue 339 ASN Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 416 LEU Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 100 THR Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 129 ASP Chi-restraints excluded: chain I residue 136 LEU Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 530 GLU Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 687 ILE Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 703 LYS Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 734 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 191 optimal weight: 0.5980 chunk 130 optimal weight: 2.9990 chunk 3 optimal weight: 0.0980 chunk 171 optimal weight: 5.9990 chunk 94 optimal weight: 0.6980 chunk 196 optimal weight: 3.9990 chunk 159 optimal weight: 10.0000 chunk 0 optimal weight: 5.9990 chunk 117 optimal weight: 2.9990 chunk 206 optimal weight: 0.0970 chunk 58 optimal weight: 0.7980 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1199 ASN B1238 ASN C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 581 GLN D 690 GLN ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 ASN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8009 moved from start: 0.2768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 20202 Z= 0.150 Angle : 0.536 14.041 27279 Z= 0.266 Chirality : 0.040 0.218 3071 Planarity : 0.003 0.038 3491 Dihedral : 6.226 57.733 2648 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.17 % Favored : 93.78 % Rotamer: Outliers : 4.46 % Allowed : 17.35 % Favored : 78.19 % 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: -0.17 (0.18), residues: 2365 helix: 1.24 (0.15), residues: 1351 sheet: -0.83 (0.59), residues: 85 loop : -2.18 (0.20), residues: 929 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 546 HIS 0.008 0.001 HIS C 509 PHE 0.017 0.001 PHE B1286 TYR 0.017 0.001 TYR E 576 ARG 0.006 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 198 time to evaluate : 2.418 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9113 (OUTLIER) cc_final: 0.8222 (mp10) REVERT: B 1133 ILE cc_start: 0.9417 (OUTLIER) cc_final: 0.9009 (pp) REVERT: B 1134 ASP cc_start: 0.8045 (OUTLIER) cc_final: 0.7837 (m-30) REVERT: C 368 PHE cc_start: 0.8442 (OUTLIER) cc_final: 0.8118 (t80) REVERT: C 392 MET cc_start: 0.8048 (mmm) cc_final: 0.7795 (mmt) REVERT: C 489 GLU cc_start: 0.7717 (pm20) cc_final: 0.7333 (pt0) REVERT: C 744 ASP cc_start: 0.7860 (t0) cc_final: 0.7514 (t0) REVERT: C 750 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8503 (pm20) REVERT: C 754 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6497 (tp) REVERT: D 350 MET cc_start: 0.8468 (mtt) cc_final: 0.8160 (mtt) REVERT: D 444 MET cc_start: 0.7641 (mmm) cc_final: 0.7342 (mmt) REVERT: D 450 GLU cc_start: 0.6822 (OUTLIER) cc_final: 0.5078 (tm-30) REVERT: D 787 PHE cc_start: 0.1330 (OUTLIER) cc_final: 0.0694 (m-80) REVERT: H 118 ASN cc_start: 0.6206 (OUTLIER) cc_final: 0.5532 (t0) REVERT: H 182 ILE cc_start: 0.5927 (OUTLIER) cc_final: 0.5546 (mm) REVERT: H 283 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7366 (tt) REVERT: H 308 MET cc_start: 0.8067 (mpp) cc_final: 0.7832 (mpp) REVERT: H 317 ILE cc_start: 0.8272 (OUTLIER) cc_final: 0.8053 (mp) REVERT: H 416 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7762 (tp) REVERT: I 97 GLU cc_start: 0.8644 (OUTLIER) cc_final: 0.8378 (tt0) REVERT: J 491 LYS cc_start: 0.7806 (mttt) cc_final: 0.7273 (tttt) REVERT: E 429 LYS cc_start: 0.8062 (tttt) cc_final: 0.7310 (mttp) REVERT: E 437 MET cc_start: 0.8446 (mmm) cc_final: 0.7416 (mmm) REVERT: E 445 ASN cc_start: 0.5815 (OUTLIER) cc_final: 0.5421 (p0) REVERT: E 691 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.8325 (mtt) outliers start: 101 outliers final: 65 residues processed: 280 average time/residue: 0.2957 time to fit residues: 130.4199 Evaluate side-chains 254 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 173 time to evaluate : 3.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1259 LEU Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 451 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 581 GLN Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 317 ILE Chi-restraints excluded: chain H residue 339 ASN Chi-restraints excluded: chain H residue 384 GLN Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 416 LEU Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 77 optimal weight: 1.9990 chunk 207 optimal weight: 9.9990 chunk 45 optimal weight: 2.9990 chunk 135 optimal weight: 0.6980 chunk 56 optimal weight: 0.6980 chunk 230 optimal weight: 2.9990 chunk 191 optimal weight: 1.9990 chunk 106 optimal weight: 0.7980 chunk 19 optimal weight: 2.9990 chunk 76 optimal weight: 0.0870 chunk 120 optimal weight: 1.9990 overall best weight: 0.8560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 491 HIS A 537 GLN B1199 ASN C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 581 GLN D 769 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 ASN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.2878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 20202 Z= 0.204 Angle : 0.564 13.690 27279 Z= 0.280 Chirality : 0.040 0.201 3071 Planarity : 0.004 0.054 3491 Dihedral : 5.982 58.168 2635 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.72 % Favored : 93.23 % Rotamer: Outliers : 4.90 % Allowed : 17.40 % Favored : 77.70 % 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: 0.01 (0.18), residues: 2365 helix: 1.41 (0.15), residues: 1349 sheet: -0.87 (0.59), residues: 85 loop : -2.11 (0.20), residues: 931 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.005 0.001 HIS H 90 PHE 0.015 0.001 PHE D 770 TYR 0.022 0.001 TYR B 770 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 190 time to evaluate : 2.482 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9160 (OUTLIER) cc_final: 0.8214 (mp10) REVERT: B 998 LEU cc_start: 0.9404 (mt) cc_final: 0.9187 (mt) REVERT: B 1133 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9024 (pp) REVERT: B 1134 ASP cc_start: 0.8037 (OUTLIER) cc_final: 0.7823 (m-30) REVERT: B 1312 ASN cc_start: 0.7861 (t0) cc_final: 0.7555 (t0) REVERT: C 368 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.8120 (t80) REVERT: C 392 MET cc_start: 0.8064 (mmm) cc_final: 0.7816 (mmt) REVERT: C 750 GLU cc_start: 0.8831 (OUTLIER) cc_final: 0.8482 (pm20) REVERT: D 445 ASN cc_start: 0.6299 (OUTLIER) cc_final: 0.5881 (p0) REVERT: D 450 GLU cc_start: 0.6731 (OUTLIER) cc_final: 0.4951 (tm-30) REVERT: D 720 GLU cc_start: 0.8483 (tm-30) cc_final: 0.8153 (tm-30) REVERT: D 787 PHE cc_start: 0.1363 (OUTLIER) cc_final: 0.0709 (m-80) REVERT: H 118 ASN cc_start: 0.6192 (OUTLIER) cc_final: 0.5613 (t0) REVERT: H 182 ILE cc_start: 0.5963 (OUTLIER) cc_final: 0.5581 (mm) REVERT: H 283 ILE cc_start: 0.7759 (OUTLIER) cc_final: 0.7367 (tt) REVERT: H 292 GLU cc_start: 0.6162 (OUTLIER) cc_final: 0.5415 (tm-30) REVERT: H 308 MET cc_start: 0.8050 (mpp) cc_final: 0.7848 (mpp) REVERT: H 401 MET cc_start: 0.6747 (pmm) cc_final: 0.6417 (pmm) REVERT: H 416 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7763 (tp) REVERT: I 97 GLU cc_start: 0.8597 (OUTLIER) cc_final: 0.8377 (tt0) REVERT: I 140 LYS cc_start: 0.8922 (OUTLIER) cc_final: 0.8489 (mtpt) REVERT: J 491 LYS cc_start: 0.7820 (mttt) cc_final: 0.7285 (tttt) REVERT: E 429 LYS cc_start: 0.7945 (tttt) cc_final: 0.7296 (mttp) REVERT: E 445 ASN cc_start: 0.5766 (OUTLIER) cc_final: 0.5373 (p0) REVERT: E 691 MET cc_start: 0.8784 (OUTLIER) cc_final: 0.8389 (mtt) outliers start: 111 outliers final: 74 residues processed: 280 average time/residue: 0.3018 time to fit residues: 134.2140 Evaluate side-chains 271 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 180 time to evaluate : 2.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1259 LEU Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 664 ASP Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 445 ASN Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 292 GLU Chi-restraints excluded: chain H residue 339 ASN Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 416 LEU Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 71 GLN Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 97 GLU Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain J residue 485 VAL Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 530 GLU Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 657 SER Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 222 optimal weight: 0.8980 chunk 25 optimal weight: 0.7980 chunk 131 optimal weight: 5.9990 chunk 168 optimal weight: 0.9980 chunk 130 optimal weight: 0.3980 chunk 193 optimal weight: 0.9990 chunk 128 optimal weight: 2.9990 chunk 229 optimal weight: 0.7980 chunk 143 optimal weight: 2.9990 chunk 139 optimal weight: 2.9990 chunk 105 optimal weight: 0.0870 overall best weight: 0.5958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B1199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 769 HIS H 326 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 718 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8018 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 20202 Z= 0.167 Angle : 0.549 15.052 27279 Z= 0.272 Chirality : 0.040 0.188 3071 Planarity : 0.004 0.039 3491 Dihedral : 5.855 57.439 2635 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.47 % Favored : 93.49 % Rotamer: Outliers : 4.46 % Allowed : 18.01 % Favored : 77.53 % 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: 0.22 (0.18), residues: 2365 helix: 1.56 (0.15), residues: 1358 sheet: -0.69 (0.61), residues: 85 loop : -2.04 (0.20), residues: 922 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.005 0.001 HIS H 90 PHE 0.013 0.001 PHE B1286 TYR 0.021 0.001 TYR B 770 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 290 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 189 time to evaluate : 2.400 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9135 (OUTLIER) cc_final: 0.8229 (mp10) REVERT: B 1133 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9033 (pp) REVERT: B 1134 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7803 (m-30) REVERT: C 368 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.8108 (t80) REVERT: C 392 MET cc_start: 0.7997 (mmm) cc_final: 0.7760 (mmt) REVERT: C 744 ASP cc_start: 0.7909 (t0) cc_final: 0.7521 (t0) REVERT: C 750 GLU cc_start: 0.8832 (OUTLIER) cc_final: 0.8517 (pm20) REVERT: C 754 LEU cc_start: 0.6861 (OUTLIER) cc_final: 0.6457 (tp) REVERT: D 350 MET cc_start: 0.8492 (mtt) cc_final: 0.8176 (mtt) REVERT: D 445 ASN cc_start: 0.6396 (OUTLIER) cc_final: 0.6039 (p0) REVERT: D 450 GLU cc_start: 0.6790 (OUTLIER) cc_final: 0.5052 (tm-30) REVERT: D 787 PHE cc_start: 0.1365 (OUTLIER) cc_final: 0.0712 (m-80) REVERT: H 108 LEU cc_start: 0.7217 (tp) cc_final: 0.6960 (pt) REVERT: H 118 ASN cc_start: 0.6058 (OUTLIER) cc_final: 0.5426 (t0) REVERT: H 182 ILE cc_start: 0.5885 (OUTLIER) cc_final: 0.5507 (mm) REVERT: H 283 ILE cc_start: 0.7536 (OUTLIER) cc_final: 0.7225 (tt) REVERT: H 292 GLU cc_start: 0.6048 (OUTLIER) cc_final: 0.5281 (tm-30) REVERT: H 401 MET cc_start: 0.6781 (pmm) cc_final: 0.6436 (pmm) REVERT: H 416 LEU cc_start: 0.7877 (OUTLIER) cc_final: 0.7662 (tp) REVERT: I 140 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.8494 (mtpt) REVERT: J 491 LYS cc_start: 0.7829 (mttt) cc_final: 0.7316 (tttt) REVERT: E 429 LYS cc_start: 0.7907 (tttt) cc_final: 0.7268 (mttp) REVERT: E 445 ASN cc_start: 0.5361 (OUTLIER) cc_final: 0.5002 (p0) REVERT: E 691 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.8352 (mtt) outliers start: 101 outliers final: 69 residues processed: 270 average time/residue: 0.2856 time to fit residues: 123.3761 Evaluate side-chains 271 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 185 time to evaluate : 2.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 743 VAL Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 451 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 664 ASP Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 445 ASN Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 80 ASP Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 292 GLU Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 416 LEU Chi-restraints excluded: chain I residue 71 GLN Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 657 SER Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 141 optimal weight: 5.9990 chunk 91 optimal weight: 1.9990 chunk 137 optimal weight: 0.4980 chunk 69 optimal weight: 0.4980 chunk 45 optimal weight: 0.7980 chunk 44 optimal weight: 0.7980 chunk 145 optimal weight: 0.9980 chunk 156 optimal weight: 8.9990 chunk 113 optimal weight: 2.9990 chunk 21 optimal weight: 1.9990 chunk 180 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B1199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 567 GLN D 769 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 718 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.3087 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 20202 Z= 0.184 Angle : 0.554 14.864 27279 Z= 0.274 Chirality : 0.040 0.207 3071 Planarity : 0.004 0.039 3491 Dihedral : 5.699 58.295 2632 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.81 % Favored : 93.15 % Rotamer: Outliers : 4.42 % Allowed : 18.15 % Favored : 77.44 % 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: 0.30 (0.18), residues: 2365 helix: 1.64 (0.15), residues: 1350 sheet: -0.71 (0.61), residues: 85 loop : -1.98 (0.20), residues: 930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.005 0.001 HIS H 90 PHE 0.020 0.001 PHE D 770 TYR 0.020 0.001 TYR B 770 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 289 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 189 time to evaluate : 2.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.8258 (mp10) REVERT: A 553 GLU cc_start: 0.8389 (tp30) cc_final: 0.8140 (tp30) REVERT: B 1133 ILE cc_start: 0.9442 (OUTLIER) cc_final: 0.9039 (pp) REVERT: B 1134 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7824 (m-30) REVERT: C 368 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.8099 (t80) REVERT: C 392 MET cc_start: 0.8002 (mmm) cc_final: 0.7772 (mmt) REVERT: C 744 ASP cc_start: 0.7934 (t0) cc_final: 0.7531 (t0) REVERT: C 750 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.8517 (pm20) REVERT: D 350 MET cc_start: 0.8497 (mtt) cc_final: 0.8187 (mtt) REVERT: D 445 ASN cc_start: 0.6658 (OUTLIER) cc_final: 0.6104 (p0) REVERT: D 450 GLU cc_start: 0.6760 (OUTLIER) cc_final: 0.5011 (tm-30) REVERT: D 720 GLU cc_start: 0.8468 (tm-30) cc_final: 0.8130 (tm-30) REVERT: D 787 PHE cc_start: 0.1324 (OUTLIER) cc_final: 0.0600 (m-80) REVERT: H 118 ASN cc_start: 0.6049 (OUTLIER) cc_final: 0.5448 (t0) REVERT: H 181 PHE cc_start: 0.7245 (t80) cc_final: 0.6589 (t80) REVERT: H 182 ILE cc_start: 0.5907 (OUTLIER) cc_final: 0.5458 (mm) REVERT: H 283 ILE cc_start: 0.7542 (OUTLIER) cc_final: 0.7194 (tt) REVERT: H 327 ASP cc_start: 0.8862 (t0) cc_final: 0.8635 (t0) REVERT: H 333 TYR cc_start: 0.7868 (t80) cc_final: 0.7514 (t80) REVERT: H 401 MET cc_start: 0.6723 (pmm) cc_final: 0.6392 (pmm) REVERT: I 140 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8553 (mtpt) REVERT: J 491 LYS cc_start: 0.7831 (mttt) cc_final: 0.7318 (tttt) REVERT: E 429 LYS cc_start: 0.7886 (tttt) cc_final: 0.7249 (mttp) REVERT: E 445 ASN cc_start: 0.5345 (OUTLIER) cc_final: 0.4935 (p0) REVERT: E 691 MET cc_start: 0.8748 (OUTLIER) cc_final: 0.8373 (mtt) REVERT: E 773 MET cc_start: 0.4838 (ppp) cc_final: 0.4638 (ppp) outliers start: 100 outliers final: 75 residues processed: 269 average time/residue: 0.2785 time to fit residues: 120.9603 Evaluate side-chains 271 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 182 time to evaluate : 2.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 743 VAL Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 896 ASP Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1030 LEU Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 408 TRP Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 445 ASN Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 542 PHE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 635 GLU Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 80 ASP Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 71 GLN Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 125 THR Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 454 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 363 SER Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 657 SER Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 716 GLU Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 208 optimal weight: 0.7980 chunk 219 optimal weight: 2.9990 chunk 200 optimal weight: 0.8980 chunk 213 optimal weight: 0.0170 chunk 128 optimal weight: 1.9990 chunk 93 optimal weight: 6.9990 chunk 167 optimal weight: 2.9990 chunk 65 optimal weight: 0.0980 chunk 193 optimal weight: 0.7980 chunk 202 optimal weight: 0.9990 chunk 140 optimal weight: 4.9990 overall best weight: 0.5218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 769 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 718 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8007 moved from start: 0.3197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 20202 Z= 0.156 Angle : 0.543 14.598 27279 Z= 0.268 Chirality : 0.040 0.205 3071 Planarity : 0.004 0.045 3491 Dihedral : 5.565 57.935 2632 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.34 % Favored : 93.62 % Rotamer: Outliers : 3.89 % Allowed : 18.68 % Favored : 77.44 % 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: 0.38 (0.18), residues: 2365 helix: 1.72 (0.15), residues: 1347 sheet: -0.67 (0.60), residues: 85 loop : -1.96 (0.20), residues: 933 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 546 HIS 0.006 0.001 HIS J 473 PHE 0.013 0.001 PHE D 707 TYR 0.019 0.001 TYR B 770 ARG 0.008 0.000 ARG I 86 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 283 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 195 time to evaluate : 2.514 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9064 (OUTLIER) cc_final: 0.8222 (mp10) REVERT: B 719 LEU cc_start: 0.8903 (tp) cc_final: 0.8657 (tp) REVERT: B 1133 ILE cc_start: 0.9439 (OUTLIER) cc_final: 0.9037 (pp) REVERT: B 1134 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7790 (m-30) REVERT: C 368 PHE cc_start: 0.8437 (OUTLIER) cc_final: 0.8077 (t80) REVERT: C 392 MET cc_start: 0.8003 (mmm) cc_final: 0.7769 (mmt) REVERT: C 744 ASP cc_start: 0.7874 (t0) cc_final: 0.7458 (t0) REVERT: C 750 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8510 (pm20) REVERT: C 754 LEU cc_start: 0.6861 (OUTLIER) cc_final: 0.6488 (tp) REVERT: D 350 MET cc_start: 0.8461 (mtt) cc_final: 0.8139 (mtt) REVERT: D 445 ASN cc_start: 0.6797 (OUTLIER) cc_final: 0.6293 (p0) REVERT: D 450 GLU cc_start: 0.6751 (OUTLIER) cc_final: 0.5018 (tm-30) REVERT: D 787 PHE cc_start: 0.1204 (OUTLIER) cc_final: 0.0529 (m-80) REVERT: H 108 LEU cc_start: 0.7141 (tp) cc_final: 0.6852 (pt) REVERT: H 118 ASN cc_start: 0.5956 (OUTLIER) cc_final: 0.5432 (t0) REVERT: H 181 PHE cc_start: 0.7274 (t80) cc_final: 0.6691 (t80) REVERT: H 182 ILE cc_start: 0.5804 (OUTLIER) cc_final: 0.5299 (mm) REVERT: H 283 ILE cc_start: 0.7589 (OUTLIER) cc_final: 0.7301 (tt) REVERT: H 292 GLU cc_start: 0.6063 (OUTLIER) cc_final: 0.5238 (tm-30) REVERT: H 333 TYR cc_start: 0.7826 (t80) cc_final: 0.7465 (t80) REVERT: H 401 MET cc_start: 0.6648 (pmm) cc_final: 0.6314 (pmm) REVERT: I 140 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8553 (mtpt) REVERT: J 491 LYS cc_start: 0.7823 (mttt) cc_final: 0.7313 (tttt) REVERT: E 429 LYS cc_start: 0.7854 (tttt) cc_final: 0.7240 (mttp) REVERT: E 445 ASN cc_start: 0.5083 (OUTLIER) cc_final: 0.4766 (p0) REVERT: E 691 MET cc_start: 0.8689 (OUTLIER) cc_final: 0.8279 (mtt) outliers start: 88 outliers final: 61 residues processed: 263 average time/residue: 0.2879 time to fit residues: 121.1928 Evaluate side-chains 264 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 187 time to evaluate : 2.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 743 VAL Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1030 LEU Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1202 SER Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 445 ASN Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 292 GLU Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 71 GLN Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 657 SER Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 226 optimal weight: 0.8980 chunk 137 optimal weight: 0.3980 chunk 107 optimal weight: 2.9990 chunk 157 optimal weight: 4.9990 chunk 237 optimal weight: 0.9990 chunk 218 optimal weight: 0.9980 chunk 188 optimal weight: 0.9980 chunk 19 optimal weight: 4.9990 chunk 145 optimal weight: 0.9980 chunk 115 optimal weight: 1.9990 chunk 149 optimal weight: 0.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 769 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 718 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.3228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 20202 Z= 0.206 Angle : 0.577 15.688 27279 Z= 0.283 Chirality : 0.041 0.208 3071 Planarity : 0.004 0.039 3491 Dihedral : 5.354 58.496 2622 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.98 % Favored : 92.98 % Rotamer: Outliers : 4.11 % Allowed : 18.54 % Favored : 77.35 % 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: 0.41 (0.18), residues: 2365 helix: 1.72 (0.15), residues: 1347 sheet: -0.51 (0.63), residues: 79 loop : -1.93 (0.20), residues: 939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.008 0.001 HIS C 509 PHE 0.023 0.001 PHE D 770 TYR 0.019 0.001 TYR B 770 ARG 0.007 0.000 ARG I 86 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4730 Ramachandran restraints generated. 2365 Oldfield, 0 Emsley, 2365 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 189 time to evaluate : 2.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 498 GLN cc_start: 0.9101 (OUTLIER) cc_final: 0.8206 (mp10) REVERT: A 578 ASP cc_start: 0.8252 (m-30) cc_final: 0.7832 (t0) REVERT: B 1133 ILE cc_start: 0.9449 (OUTLIER) cc_final: 0.9037 (pp) REVERT: B 1134 ASP cc_start: 0.8013 (OUTLIER) cc_final: 0.7799 (m-30) REVERT: C 368 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.8131 (t80) REVERT: C 392 MET cc_start: 0.8014 (mmm) cc_final: 0.7785 (mmt) REVERT: C 468 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.6189 (mpp-170) REVERT: C 744 ASP cc_start: 0.7956 (t0) cc_final: 0.7565 (t0) REVERT: C 750 GLU cc_start: 0.8839 (OUTLIER) cc_final: 0.8521 (pm20) REVERT: D 445 ASN cc_start: 0.6854 (OUTLIER) cc_final: 0.6279 (p0) REVERT: D 450 GLU cc_start: 0.6681 (OUTLIER) cc_final: 0.4927 (tm-30) REVERT: D 720 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8141 (tm-30) REVERT: D 787 PHE cc_start: 0.1148 (OUTLIER) cc_final: 0.0465 (m-80) REVERT: H 118 ASN cc_start: 0.5829 (OUTLIER) cc_final: 0.5392 (t0) REVERT: H 181 PHE cc_start: 0.7315 (t80) cc_final: 0.6709 (t80) REVERT: H 182 ILE cc_start: 0.5847 (OUTLIER) cc_final: 0.5404 (mm) REVERT: H 283 ILE cc_start: 0.7600 (OUTLIER) cc_final: 0.7292 (tt) REVERT: H 292 GLU cc_start: 0.6052 (OUTLIER) cc_final: 0.5247 (tm-30) REVERT: H 333 TYR cc_start: 0.7807 (t80) cc_final: 0.7511 (t80) REVERT: H 401 MET cc_start: 0.6699 (pmm) cc_final: 0.6380 (pmm) REVERT: I 140 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8541 (mtpt) REVERT: J 491 LYS cc_start: 0.7835 (mttt) cc_final: 0.7319 (tttt) REVERT: E 429 LYS cc_start: 0.7805 (tttt) cc_final: 0.7329 (mttp) REVERT: E 445 ASN cc_start: 0.4980 (OUTLIER) cc_final: 0.4626 (p0) REVERT: E 691 MET cc_start: 0.8731 (OUTLIER) cc_final: 0.8356 (mtt) outliers start: 93 outliers final: 72 residues processed: 262 average time/residue: 0.2921 time to fit residues: 122.1683 Evaluate side-chains 265 residues out of total 2265 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 177 time to evaluate : 2.380 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 498 GLN Chi-restraints excluded: chain A residue 537 GLN Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 743 VAL Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 896 ASP Chi-restraints excluded: chain B residue 955 VAL Chi-restraints excluded: chain B residue 993 ASP Chi-restraints excluded: chain B residue 1030 LEU Chi-restraints excluded: chain B residue 1084 LEU Chi-restraints excluded: chain B residue 1133 ILE Chi-restraints excluded: chain B residue 1134 ASP Chi-restraints excluded: chain B residue 1202 SER Chi-restraints excluded: chain B residue 1283 PHE Chi-restraints excluded: chain C residue 368 PHE Chi-restraints excluded: chain C residue 410 ASN Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 434 ASN Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 473 LEU Chi-restraints excluded: chain C residue 477 LEU Chi-restraints excluded: chain C residue 496 LEU Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 633 ILE Chi-restraints excluded: chain C residue 640 ARG Chi-restraints excluded: chain C residue 647 ILE Chi-restraints excluded: chain C residue 664 ASP Chi-restraints excluded: chain C residue 738 LEU Chi-restraints excluded: chain C residue 750 GLU Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain D residue 307 ILE Chi-restraints excluded: chain D residue 332 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 427 SER Chi-restraints excluded: chain D residue 445 ASN Chi-restraints excluded: chain D residue 450 GLU Chi-restraints excluded: chain D residue 514 LEU Chi-restraints excluded: chain D residue 519 ILE Chi-restraints excluded: chain D residue 563 LEU Chi-restraints excluded: chain D residue 624 GLN Chi-restraints excluded: chain D residue 787 PHE Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 80 ASP Chi-restraints excluded: chain H residue 118 ASN Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 182 ILE Chi-restraints excluded: chain H residue 186 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 283 ILE Chi-restraints excluded: chain H residue 292 GLU Chi-restraints excluded: chain H residue 389 LEU Chi-restraints excluded: chain H residue 450 LEU Chi-restraints excluded: chain I residue 71 GLN Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 94 ILE Chi-restraints excluded: chain I residue 120 MET Chi-restraints excluded: chain I residue 140 LYS Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 302 ILE Chi-restraints excluded: chain J residue 312 LEU Chi-restraints excluded: chain J residue 448 LEU Chi-restraints excluded: chain J residue 458 LEU Chi-restraints excluded: chain J residue 485 VAL Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 317 GLU Chi-restraints excluded: chain E residue 339 THR Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 391 ILE Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 417 ASP Chi-restraints excluded: chain E residue 420 ARG Chi-restraints excluded: chain E residue 445 ASN Chi-restraints excluded: chain E residue 531 ASP Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 657 SER Chi-restraints excluded: chain E residue 689 LEU Chi-restraints excluded: chain E residue 691 MET Chi-restraints excluded: chain E residue 699 ASN Chi-restraints excluded: chain E residue 734 SER Chi-restraints excluded: chain E residue 769 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 238 random chunks: chunk 201 optimal weight: 0.5980 chunk 57 optimal weight: 0.5980 chunk 174 optimal weight: 3.9990 chunk 27 optimal weight: 1.9990 chunk 52 optimal weight: 0.9980 chunk 189 optimal weight: 0.6980 chunk 79 optimal weight: 0.9990 chunk 194 optimal weight: 4.9990 chunk 23 optimal weight: 3.9990 chunk 34 optimal weight: 0.9990 chunk 166 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 537 GLN ** B 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 509 HIS ** C 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 730 ASN D 769 HIS ** I 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 718 GLN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3804 r_free = 0.3804 target = 0.104891 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.082476 restraints weight = 57552.399| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.085392 restraints weight = 29825.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.085725 restraints weight = 18346.470| |-----------------------------------------------------------------------------| r_work (final): 0.3459 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.3278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 20202 Z= 0.191 Angle : 0.575 15.847 27279 Z= 0.283 Chirality : 0.041 0.204 3071 Planarity : 0.004 0.041 3491 Dihedral : 5.327 58.044 2622 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.77 % Favored : 93.19 % Rotamer: Outliers : 4.02 % Allowed : 18.81 % Favored : 77.17 % 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: 0.44 (0.18), residues: 2365 helix: 1.77 (0.15), residues: 1347 sheet: -0.59 (0.62), residues: 79 loop : -1.94 (0.20), residues: 939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 546 HIS 0.007 0.001 HIS C 509 PHE 0.013 0.001 PHE E 707 TYR 0.019 0.001 TYR B 770 ARG 0.007 0.000 ARG I 86 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4110.32 seconds wall clock time: 75 minutes 46.19 seconds (4546.19 seconds total)