Starting phenix.real_space_refine on Thu Apr 11 19:29:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k43_36871/04_2024/8k43_36871.pdb" } resolution = 3.0 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= 0.022 sd= 0.112 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 319 5.16 5 C 49167 2.51 5 N 13190 2.21 5 O 14786 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "Z ASP 23": "OD1" <-> "OD2" Residue "Z TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 92": "OD1" <-> "OD2" Residue "Z ASP 117": "OD1" <-> "OD2" Residue "Z PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 178": "OE1" <-> "OE2" Residue "Z GLU 184": "OE1" <-> "OE2" Residue "Z TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 550": "OD1" <-> "OD2" Residue "Z ASP 618": "OD1" <-> "OD2" Residue "Z ASP 631": "OD1" <-> "OD2" Residue "Z ASP 686": "OD1" <-> "OD2" Residue "Z GLU 996": "OE1" <-> "OE2" Residue "Z TYR 999": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 1003": "OD1" <-> "OD2" Residue "Z ASP 1047": "OD1" <-> "OD2" Residue "Z ASP 1054": "OD1" <-> "OD2" Residue "Z ASP 1145": "OD1" <-> "OD2" Residue "Z ASP 1160": "OD1" <-> "OD2" Residue "Z TYR 1216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 1217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 339": "OD1" <-> "OD2" Residue "A PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 602": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 791": "OE1" <-> "OE2" Residue "A ASP 804": "OD1" <-> "OD2" Residue "A ASP 826": "OD1" <-> "OD2" Residue "A PHE 858": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 866": "OD1" <-> "OD2" Residue "A ASP 927": "OD1" <-> "OD2" Residue "B PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 564": "OD1" <-> "OD2" Residue "A1 GLU 216": "OE1" <-> "OE2" Residue "A1 ASP 339": "OD1" <-> "OD2" Residue "A1 ASP 340": "OD1" <-> "OD2" Residue "A1 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 ASP 491": "OD1" <-> "OD2" Residue "A1 GLU 540": "OE1" <-> "OE2" Residue "A1 PHE 561": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 ASP 564": "OD1" <-> "OD2" Residue "A1 ASP 853": "OD1" <-> "OD2" Residue "A1 ASP 874": "OD1" <-> "OD2" Residue "B1 ASP 284": "OD1" <-> "OD2" Residue "B1 ASP 473": "OD1" <-> "OD2" Residue "B1 PHE 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 779": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ASP 339": "OD1" <-> "OD2" Residue "A2 ASP 473": "OD1" <-> "OD2" Residue "A2 PHE 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ASP 866": "OD1" <-> "OD2" Residue "A2 GLU 895": "OE1" <-> "OE2" Residue "A2 TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 66": "OD1" <-> "OD2" Residue "B2 ASP 78": "OD1" <-> "OD2" Residue "B2 PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 GLU 344": "OE1" <-> "OE2" Residue "B2 TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 473": "OD1" <-> "OD2" Residue "B2 TYR 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 516": "OD1" <-> "OD2" Residue "B2 ASP 782": "OD1" <-> "OD2" Residue "B2 PHE 849": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 860": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 866": "OD1" <-> "OD2" Residue "B2 ASP 934": "OD1" <-> "OD2" Residue "A3 ASP 253": "OD1" <-> "OD2" Residue "A3 ASP 265": "OD1" <-> "OD2" Residue "A3 ASP 339": "OD1" <-> "OD2" Residue "A3 ASP 340": "OD1" <-> "OD2" Residue "A3 ASP 491": "OD1" <-> "OD2" Residue "A3 ASP 542": "OD1" <-> "OD2" Residue "A3 ASP 564": "OD1" <-> "OD2" Residue "A3 PHE 633": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ASP 649": "OD1" <-> "OD2" Residue "A3 ASP 782": "OD1" <-> "OD2" Residue "A3 ASP 853": "OD1" <-> "OD2" Residue "A3 ASP 866": "OD1" <-> "OD2" Residue "A3 ASP 934": "OD1" <-> "OD2" Residue "B3 ASP 66": "OD1" <-> "OD2" Residue "B3 ASP 69": "OD1" <-> "OD2" Residue "B3 ASP 78": "OD1" <-> "OD2" Residue "B3 ASP 99": "OD1" <-> "OD2" Residue "B3 ASP 110": "OD1" <-> "OD2" Residue "B3 ASP 199": "OD1" <-> "OD2" Residue "B3 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 473": "OD1" <-> "OD2" Residue "B3 ASP 491": "OD1" <-> "OD2" Residue "B3 ASP 649": "OD1" <-> "OD2" Residue "B3 ASP 671": "OD1" <-> "OD2" Residue "B3 TYR 677": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 679": "OD1" <-> "OD2" Residue "B3 ASP 741": "OD1" <-> "OD2" Residue "B3 ASP 811": "OD1" <-> "OD2" Residue "B3 ASP 874": "OD1" <-> "OD2" Residue "B3 ASP 899": "OD1" <-> "OD2" Residue "A4 ASP 199": "OD1" <-> "OD2" Residue "A4 ASP 473": "OD1" <-> "OD2" Residue "A4 ASP 649": "OD1" <-> "OD2" Residue "A4 ASP 866": "OD1" <-> "OD2" Residue "A4 ASP 934": "OD1" <-> "OD2" Residue "A4 TYR 944": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 GLU 94": "OE1" <-> "OE2" Residue "B4 GLU 208": "OE1" <-> "OE2" Residue "B4 ASP 209": "OD1" <-> "OD2" Residue "B4 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 GLU 371": "OE1" <-> "OE2" Residue "B4 GLU 572": "OE1" <-> "OE2" Residue "B4 TYR 761": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 ASP 782": "OD1" <-> "OD2" Residue "B4 TYR 832": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 GLU 905": "OE1" <-> "OE2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 77462 Number of models: 1 Model: "" Number of chains: 12 Chain: "Z" Number of atoms: 9592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1198, 9592 Classifications: {'peptide': 1198} Link IDs: {'PTRANS': 41, 'TRANS': 1156} Chain breaks: 3 Chain: "a" Number of atoms: 437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 437 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 3, 'TRANS': 50} Chain: "A" Number of atoms: 6204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 774, 6204 Classifications: {'peptide': 774} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 34, 'TRANS': 739} Chain: "B" Number of atoms: 7247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 907, 7247 Classifications: {'peptide': 907} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 866} Chain breaks: 1 Chain: "A1" Number of atoms: 6204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 774, 6204 Classifications: {'peptide': 774} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 34, 'TRANS': 739} Chain: "B1" Number of atoms: 7279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 911, 7279 Classifications: {'peptide': 911} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 870} Chain breaks: 1 Chain: "A2" Number of atoms: 6204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 774, 6204 Classifications: {'peptide': 774} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 34, 'TRANS': 739} Chain: "B2" Number of atoms: 7247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 907, 7247 Classifications: {'peptide': 907} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 866} Chain breaks: 1 Chain: "A3" Number of atoms: 6204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 774, 6204 Classifications: {'peptide': 774} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 34, 'TRANS': 739} Chain: "B3" Number of atoms: 7393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 928, 7393 Classifications: {'peptide': 928} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 41, 'TRANS': 886} Chain breaks: 1 Chain: "A4" Number of atoms: 6204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 774, 6204 Classifications: {'peptide': 774} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 34, 'TRANS': 739} Chain: "B4" Number of atoms: 7247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 907, 7247 Classifications: {'peptide': 907} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 866} Chain breaks: 1 Time building chain proxies: 31.90, per 1000 atoms: 0.41 Number of scatterers: 77462 At special positions: 0 Unit cell: (340.1, 337.25, 126.35, 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 319 16.00 O 14786 8.00 N 13190 7.00 C 49167 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: 21.80 Conformation dependent library (CDL) restraints added in 10.7 seconds 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18480 Finding SS restraints... Secondary structure from input PDB file: 363 helices and 137 sheets defined 47.8% alpha, 10.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.29 Creating SS restraints... Processing helix chain 'Z' and resid 2 through 33 removed outlier: 4.014A pdb=" N ILE Z 31 " --> pdb=" O LYS Z 27 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N PHE Z 32 " --> pdb=" O GLN Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 84 removed outlier: 4.974A pdb=" N GLU Z 79 " --> pdb=" O THR Z 76 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG Z 80 " --> pdb=" O LYS Z 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 92 through 102 removed outlier: 3.689A pdb=" N ARG Z 96 " --> pdb=" O ASP Z 92 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ARG Z 97 " --> pdb=" O GLU Z 93 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU Z 98 " --> pdb=" O ARG Z 94 " (cutoff:3.500A) Processing helix chain 'Z' and resid 105 through 118 Processing helix chain 'Z' and resid 131 through 136 Processing helix chain 'Z' and resid 142 through 144 No H-bonds generated for 'chain 'Z' and resid 142 through 144' Processing helix chain 'Z' and resid 145 through 150 removed outlier: 3.661A pdb=" N ASP Z 149 " --> pdb=" O ASN Z 145 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE Z 150 " --> pdb=" O ASN Z 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 145 through 150' Processing helix chain 'Z' and resid 197 through 210 removed outlier: 4.165A pdb=" N ARG Z 206 " --> pdb=" O GLU Z 202 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE Z 207 " --> pdb=" O MET Z 203 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN Z 208 " --> pdb=" O ILE Z 204 " (cutoff:3.500A) Processing helix chain 'Z' and resid 218 through 227 Processing helix chain 'Z' and resid 231 through 242 Processing helix chain 'Z' and resid 243 through 246 removed outlier: 4.149A pdb=" N ASP Z 246 " --> pdb=" O GLY Z 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 243 through 246' Processing helix chain 'Z' and resid 262 through 281 removed outlier: 3.783A pdb=" N ARG Z 266 " --> pdb=" O LEU Z 262 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHE Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) Processing helix chain 'Z' and resid 283 through 298 Processing helix chain 'Z' and resid 302 through 318 removed outlier: 5.191A pdb=" N GLY Z 310 " --> pdb=" O TYR Z 306 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ALA Z 311 " --> pdb=" O LYS Z 307 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N HIS Z 318 " --> pdb=" O ASN Z 314 " (cutoff:3.500A) Processing helix chain 'Z' and resid 360 through 375 Processing helix chain 'Z' and resid 376 through 388 removed outlier: 3.989A pdb=" N ASP Z 388 " --> pdb=" O ARG Z 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 392 through 407 removed outlier: 4.491A pdb=" N ASN Z 402 " --> pdb=" O LYS Z 398 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ARG Z 403 " --> pdb=" O GLY Z 399 " (cutoff:3.500A) Processing helix chain 'Z' and resid 415 through 425 Processing helix chain 'Z' and resid 436 through 457 Processing helix chain 'Z' and resid 458 through 461 Processing helix chain 'Z' and resid 465 through 473 Processing helix chain 'Z' and resid 529 through 537 Processing helix chain 'Z' and resid 538 through 543 Processing helix chain 'Z' and resid 545 through 550 Processing helix chain 'Z' and resid 573 through 584 Processing helix chain 'Z' and resid 584 through 593 Processing helix chain 'Z' and resid 602 through 607 removed outlier: 4.118A pdb=" N ILE Z 607 " --> pdb=" O THR Z 603 " (cutoff:3.500A) Processing helix chain 'Z' and resid 615 through 620 Processing helix chain 'Z' and resid 620 through 627 Processing helix chain 'Z' and resid 644 through 649 Processing helix chain 'Z' and resid 650 through 662 Processing helix chain 'Z' and resid 663 through 667 Processing helix chain 'Z' and resid 683 through 697 Processing helix chain 'Z' and resid 719 through 746 Processing helix chain 'Z' and resid 776 through 786 removed outlier: 3.939A pdb=" N CYS Z 786 " --> pdb=" O LEU Z 782 " (cutoff:3.500A) Processing helix chain 'Z' and resid 792 through 803 removed outlier: 3.655A pdb=" N LEU Z 796 " --> pdb=" O ASP Z 792 " (cutoff:3.500A) Processing helix chain 'Z' and resid 833 through 841 removed outlier: 3.670A pdb=" N ASN Z 836 " --> pdb=" O SER Z 833 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER Z 837 " --> pdb=" O GLU Z 834 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N PHE Z 838 " --> pdb=" O LYS Z 835 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU Z 841 " --> pdb=" O PHE Z 838 " (cutoff:3.500A) Processing helix chain 'Z' and resid 842 through 859 removed outlier: 3.549A pdb=" N ILE Z 859 " --> pdb=" O MET Z 855 " (cutoff:3.500A) Processing helix chain 'Z' and resid 863 through 877 removed outlier: 3.544A pdb=" N LEU Z 877 " --> pdb=" O ASN Z 873 " (cutoff:3.500A) Processing helix chain 'Z' and resid 892 through 895 removed outlier: 3.738A pdb=" N ILE Z 895 " --> pdb=" O PRO Z 892 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 892 through 895' Processing helix chain 'Z' and resid 913 through 917 Processing helix chain 'Z' and resid 920 through 934 Processing helix chain 'Z' and resid 937 through 952 Processing helix chain 'Z' and resid 956 through 963 Processing helix chain 'Z' and resid 979 through 986 Processing helix chain 'Z' and resid 989 through 1002 removed outlier: 3.736A pdb=" N HIS Z 993 " --> pdb=" O TYR Z 989 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU Z1002 " --> pdb=" O VAL Z 998 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1004 through 1022 removed outlier: 4.300A pdb=" N ARG Z1008 " --> pdb=" O ASP Z1004 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1054 through 1064 Processing helix chain 'Z' and resid 1075 through 1087 removed outlier: 3.522A pdb=" N ASN Z1087 " --> pdb=" O ILE Z1083 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1096 through 1107 Processing helix chain 'Z' and resid 1108 through 1110 No H-bonds generated for 'chain 'Z' and resid 1108 through 1110' Processing helix chain 'Z' and resid 1111 through 1119 Processing helix chain 'Z' and resid 1122 through 1136 removed outlier: 3.790A pdb=" N ALA Z1128 " --> pdb=" O PRO Z1124 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1136 through 1143 removed outlier: 4.093A pdb=" N TYR Z1140 " --> pdb=" O GLN Z1136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1147 through 1151 removed outlier: 4.504A pdb=" N ASN Z1150 " --> pdb=" O ASN Z1147 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1153 through 1159 removed outlier: 3.813A pdb=" N TYR Z1159 " --> pdb=" O THR Z1155 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1165 through 1169 removed outlier: 3.554A pdb=" N PHE Z1169 " --> pdb=" O THR Z1165 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 1165 through 1169' Processing helix chain 'Z' and resid 1177 through 1197 removed outlier: 3.693A pdb=" N HIS Z1191 " --> pdb=" O GLU Z1187 " (cutoff:3.500A) Processing helix chain 'a' and resid 95 through 107 removed outlier: 3.711A pdb=" N PHE a 104 " --> pdb=" O LYS a 100 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU a 105 " --> pdb=" O LEU a 101 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER a 107 " --> pdb=" O LEU a 103 " (cutoff:3.500A) Processing helix chain 'a' and resid 110 through 122 removed outlier: 3.868A pdb=" N VAL a 120 " --> pdb=" O ASN a 116 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL a 121 " --> pdb=" O ASN a 117 " (cutoff:3.500A) Processing helix chain 'a' and resid 123 through 128 removed outlier: 3.779A pdb=" N GLN a 128 " --> pdb=" O LEU a 124 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 134 Processing helix chain 'a' and resid 138 through 147 Processing helix chain 'A' and resid 220 through 236 removed outlier: 4.043A pdb=" N GLN A 224 " --> pdb=" O SER A 220 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN A 231 " --> pdb=" O VAL A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 283 removed outlier: 3.689A pdb=" N ILE A 272 " --> pdb=" O SER A 268 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR A 283 " --> pdb=" O GLN A 279 " (cutoff:3.500A) Processing helix chain 'A' and resid 289 through 298 Processing helix chain 'A' and resid 317 through 333 Processing helix chain 'A' and resid 338 through 345 Processing helix chain 'A' and resid 359 through 365 Processing helix chain 'A' and resid 377 through 384 Processing helix chain 'A' and resid 384 through 401 removed outlier: 3.621A pdb=" N SER A 388 " --> pdb=" O ASN A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 421 Processing helix chain 'A' and resid 429 through 435 removed outlier: 3.509A pdb=" N MET A 433 " --> pdb=" O GLN A 429 " (cutoff:3.500A) Processing helix chain 'A' and resid 442 through 456 Processing helix chain 'A' and resid 470 through 484 Processing helix chain 'A' and resid 490 through 506 Processing helix chain 'A' and resid 517 through 528 removed outlier: 3.524A pdb=" N GLN A 528 " --> pdb=" O LYS A 524 " (cutoff:3.500A) Processing helix chain 'A' and resid 574 through 585 Processing helix chain 'A' and resid 593 through 626 removed outlier: 5.944A pdb=" N ARG A 615 " --> pdb=" O SER A 611 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLY A 616 " --> pdb=" O ALA A 612 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N TYR A 617 " --> pdb=" O ASN A 613 " (cutoff:3.500A) Processing helix chain 'A' and resid 629 through 636 Processing helix chain 'A' and resid 646 through 656 Processing helix chain 'A' and resid 663 through 699 removed outlier: 3.609A pdb=" N PHE A 699 " --> pdb=" O VAL A 695 " (cutoff:3.500A) Processing helix chain 'A' and resid 707 through 725 Processing helix chain 'A' and resid 731 through 740 Processing helix chain 'A' and resid 745 through 756 Processing helix chain 'A' and resid 766 through 782 Processing helix chain 'A' and resid 783 through 786 Processing helix chain 'A' and resid 832 through 838 Processing helix chain 'A' and resid 840 through 846 removed outlier: 3.642A pdb=" N VAL A 844 " --> pdb=" O ASP A 840 " (cutoff:3.500A) Processing helix chain 'A' and resid 899 through 909 Processing helix chain 'A' and resid 927 through 930 removed outlier: 3.688A pdb=" N ARG A 930 " --> pdb=" O ASP A 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 927 through 930' Processing helix chain 'B' and resid 33 through 44 removed outlier: 4.272A pdb=" N TYR B 42 " --> pdb=" O LEU B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 128 Processing helix chain 'B' and resid 129 through 131 No H-bonds generated for 'chain 'B' and resid 129 through 131' Processing helix chain 'B' and resid 150 through 167 Processing helix chain 'B' and resid 220 through 237 removed outlier: 3.612A pdb=" N GLN B 224 " --> pdb=" O SER B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 283 removed outlier: 3.777A pdb=" N ILE B 272 " --> pdb=" O SER B 268 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR B 283 " --> pdb=" O GLN B 279 " (cutoff:3.500A) Processing helix chain 'B' and resid 289 through 298 Processing helix chain 'B' and resid 317 through 333 Processing helix chain 'B' and resid 338 through 348 Processing helix chain 'B' and resid 359 through 365 Processing helix chain 'B' and resid 377 through 382 Processing helix chain 'B' and resid 388 through 400 removed outlier: 3.651A pdb=" N TYR B 392 " --> pdb=" O SER B 388 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE B 400 " --> pdb=" O LEU B 396 " (cutoff:3.500A) Processing helix chain 'B' and resid 442 through 456 removed outlier: 3.510A pdb=" N VAL B 446 " --> pdb=" O ASN B 442 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 484 Processing helix chain 'B' and resid 485 through 489 removed outlier: 3.573A pdb=" N ILE B 489 " --> pdb=" O ALA B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 490 through 506 Processing helix chain 'B' and resid 517 through 529 Processing helix chain 'B' and resid 574 through 584 Processing helix chain 'B' and resid 594 through 613 Processing helix chain 'B' and resid 614 through 628 removed outlier: 3.718A pdb=" N ILE B 628 " --> pdb=" O TYR B 624 " (cutoff:3.500A) Processing helix chain 'B' and resid 629 through 637 Processing helix chain 'B' and resid 646 through 656 Processing helix chain 'B' and resid 672 through 700 removed outlier: 3.984A pdb=" N TYR B 681 " --> pdb=" O TYR B 677 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ALA B 682 " --> pdb=" O LEU B 678 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N THR B 683 " --> pdb=" O ASP B 679 " (cutoff:3.500A) Processing helix chain 'B' and resid 708 through 724 Processing helix chain 'B' and resid 727 through 742 removed outlier: 4.362A pdb=" N SER B 731 " --> pdb=" O LYS B 727 " (cutoff:3.500A) Processing helix chain 'B' and resid 745 through 759 Processing helix chain 'B' and resid 766 through 782 removed outlier: 3.672A pdb=" N ASN B 770 " --> pdb=" O GLU B 766 " (cutoff:3.500A) Processing helix chain 'B' and resid 782 through 787 removed outlier: 4.249A pdb=" N PHE B 786 " --> pdb=" O ASP B 782 " (cutoff:3.500A) Processing helix chain 'B' and resid 831 through 838 Processing helix chain 'B' and resid 840 through 847 removed outlier: 3.941A pdb=" N GLU B 847 " --> pdb=" O ASP B 843 " (cutoff:3.500A) Processing helix chain 'B' and resid 899 through 909 Processing helix chain 'B' and resid 926 through 930 removed outlier: 4.670A pdb=" N MET B 929 " --> pdb=" O SER B 926 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG B 930 " --> pdb=" O ASP B 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 926 through 930' Processing helix chain 'A1' and resid 220 through 236 removed outlier: 3.616A pdb=" N GLNA1 224 " --> pdb=" O SERA1 220 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VALA1 227 " --> pdb=" O ASNA1 223 " (cutoff:3.500A) Processing helix chain 'A1' and resid 268 through 283 removed outlier: 3.770A pdb=" N ILEA1 272 " --> pdb=" O SERA1 268 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYRA1 283 " --> pdb=" O GLNA1 279 " (cutoff:3.500A) Processing helix chain 'A1' and resid 289 through 298 Processing helix chain 'A1' and resid 317 through 333 Processing helix chain 'A1' and resid 338 through 346 Processing helix chain 'A1' and resid 347 through 349 No H-bonds generated for 'chain 'A1' and resid 347 through 349' Processing helix chain 'A1' and resid 359 through 365 Processing helix chain 'A1' and resid 377 through 384 removed outlier: 3.952A pdb=" N ALAA1 383 " --> pdb=" O PROA1 379 " (cutoff:3.500A) Processing helix chain 'A1' and resid 384 through 401 removed outlier: 3.808A pdb=" N SERA1 399 " --> pdb=" O LYSA1 395 " (cutoff:3.500A) Processing helix chain 'A1' and resid 410 through 421 Processing helix chain 'A1' and resid 430 through 436 removed outlier: 3.702A pdb=" N LEUA1 434 " --> pdb=" O HISA1 430 " (cutoff:3.500A) Processing helix chain 'A1' and resid 442 through 456 Processing helix chain 'A1' and resid 470 through 483 removed outlier: 3.530A pdb=" N VALA1 474 " --> pdb=" O ASNA1 470 " (cutoff:3.500A) Processing helix chain 'A1' and resid 485 through 489 Processing helix chain 'A1' and resid 490 through 506 removed outlier: 3.574A pdb=" N PHEA1 504 " --> pdb=" O THRA1 500 " (cutoff:3.500A) Processing helix chain 'A1' and resid 511 through 515 removed outlier: 3.506A pdb=" N ASNA1 514 " --> pdb=" O ASPA1 511 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ASNA1 515 " --> pdb=" O ILEA1 512 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 511 through 515' Processing helix chain 'A1' and resid 517 through 529 Processing helix chain 'A1' and resid 574 through 585 Processing helix chain 'A1' and resid 593 through 626 removed outlier: 5.703A pdb=" N ARGA1 615 " --> pdb=" O SERA1 611 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N GLYA1 616 " --> pdb=" O ALAA1 612 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYRA1 617 " --> pdb=" O ASNA1 613 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SERA1 626 " --> pdb=" O SERA1 622 " (cutoff:3.500A) Processing helix chain 'A1' and resid 629 through 636 Processing helix chain 'A1' and resid 646 through 656 Processing helix chain 'A1' and resid 663 through 699 Processing helix chain 'A1' and resid 707 through 725 removed outlier: 3.541A pdb=" N ALAA1 725 " --> pdb=" O ASNA1 721 " (cutoff:3.500A) Processing helix chain 'A1' and resid 731 through 739 removed outlier: 3.603A pdb=" N ILEA1 737 " --> pdb=" O THRA1 733 " (cutoff:3.500A) Processing helix chain 'A1' and resid 740 through 742 No H-bonds generated for 'chain 'A1' and resid 740 through 742' Processing helix chain 'A1' and resid 744 through 756 removed outlier: 3.502A pdb=" N TRPA1 752 " --> pdb=" O GLYA1 748 " (cutoff:3.500A) Processing helix chain 'A1' and resid 766 through 782 removed outlier: 3.761A pdb=" N VALA1 780 " --> pdb=" O SERA1 776 " (cutoff:3.500A) Processing helix chain 'A1' and resid 832 through 838 Processing helix chain 'A1' and resid 840 through 848 removed outlier: 3.578A pdb=" N VALA1 844 " --> pdb=" O ASPA1 840 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N SERA1 846 " --> pdb=" O ASPA1 842 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N GLUA1 847 " --> pdb=" O ASPA1 843 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLYA1 848 " --> pdb=" O VALA1 844 " (cutoff:3.500A) Processing helix chain 'A1' and resid 899 through 909 Processing helix chain 'A1' and resid 926 through 930 removed outlier: 4.890A pdb=" N META1 929 " --> pdb=" O SERA1 926 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ARGA1 930 " --> pdb=" O ASPA1 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 926 through 930' Processing helix chain 'B1' and resid 33 through 44 removed outlier: 4.204A pdb=" N TYRB1 42 " --> pdb=" O LEUB1 38 " (cutoff:3.500A) Processing helix chain 'B1' and resid 116 through 128 removed outlier: 3.635A pdb=" N VALB1 120 " --> pdb=" O ASNB1 116 " (cutoff:3.500A) Processing helix chain 'B1' and resid 150 through 166 Processing helix chain 'B1' and resid 220 through 237 Processing helix chain 'B1' and resid 268 through 283 removed outlier: 3.537A pdb=" N ILEB1 272 " --> pdb=" O SERB1 268 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYRB1 283 " --> pdb=" O GLNB1 279 " (cutoff:3.500A) Processing helix chain 'B1' and resid 289 through 298 Processing helix chain 'B1' and resid 317 through 333 Processing helix chain 'B1' and resid 338 through 349 removed outlier: 3.666A pdb=" N THRB1 348 " --> pdb=" O GLUB1 344 " (cutoff:3.500A) Processing helix chain 'B1' and resid 360 through 365 removed outlier: 3.585A pdb=" N HISB1 365 " --> pdb=" O ILEB1 361 " (cutoff:3.500A) Processing helix chain 'B1' and resid 377 through 382 Processing helix chain 'B1' and resid 388 through 398 Processing helix chain 'B1' and resid 442 through 456 removed outlier: 3.807A pdb=" N VALB1 446 " --> pdb=" O ASNB1 442 " (cutoff:3.500A) Processing helix chain 'B1' and resid 470 through 484 Processing helix chain 'B1' and resid 485 through 489 Processing helix chain 'B1' and resid 490 through 506 removed outlier: 3.981A pdb=" N PHEB1 504 " --> pdb=" O THRB1 500 " (cutoff:3.500A) Processing helix chain 'B1' and resid 517 through 529 Processing helix chain 'B1' and resid 574 through 585 removed outlier: 4.005A pdb=" N ASNB1 580 " --> pdb=" O GLUB1 576 " (cutoff:3.500A) Processing helix chain 'B1' and resid 594 through 626 removed outlier: 5.448A pdb=" N ARGB1 615 " --> pdb=" O SERB1 611 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLYB1 616 " --> pdb=" O ALAB1 612 " (cutoff:3.500A) Processing helix chain 'B1' and resid 629 through 637 Processing helix chain 'B1' and resid 646 through 656 removed outlier: 3.505A pdb=" N PHEB1 654 " --> pdb=" O GLUB1 650 " (cutoff:3.500A) Processing helix chain 'B1' and resid 672 through 700 removed outlier: 4.115A pdb=" N TYRB1 681 " --> pdb=" O TYRB1 677 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ALAB1 682 " --> pdb=" O LEUB1 678 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N THRB1 683 " --> pdb=" O ASPB1 679 " (cutoff:3.500A) Processing helix chain 'B1' and resid 708 through 724 Processing helix chain 'B1' and resid 728 through 742 Processing helix chain 'B1' and resid 745 through 758 removed outlier: 3.683A pdb=" N LEUB1 756 " --> pdb=" O TRPB1 752 " (cutoff:3.500A) Processing helix chain 'B1' and resid 766 through 782 removed outlier: 3.870A pdb=" N ASNB1 770 " --> pdb=" O GLUB1 766 " (cutoff:3.500A) Processing helix chain 'B1' and resid 782 through 787 removed outlier: 4.204A pdb=" N PHEB1 786 " --> pdb=" O ASPB1 782 " (cutoff:3.500A) Processing helix chain 'B1' and resid 832 through 838 Processing helix chain 'B1' and resid 840 through 847 removed outlier: 4.111A pdb=" N GLUB1 847 " --> pdb=" O ASPB1 843 " (cutoff:3.500A) Processing helix chain 'B1' and resid 899 through 909 removed outlier: 3.610A pdb=" N ASNB1 909 " --> pdb=" O GLUB1 905 " (cutoff:3.500A) Processing helix chain 'B1' and resid 926 through 930 removed outlier: 4.891A pdb=" N METB1 929 " --> pdb=" O SERB1 926 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARGB1 930 " --> pdb=" O ASPB1 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 926 through 930' Processing helix chain 'A2' and resid 220 through 237 removed outlier: 3.519A pdb=" N GLNA2 224 " --> pdb=" O SERA2 220 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VALA2 227 " --> pdb=" O ASNA2 223 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHEA2 228 " --> pdb=" O GLNA2 224 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLNA2 231 " --> pdb=" O VALA2 227 " (cutoff:3.500A) Processing helix chain 'A2' and resid 268 through 283 removed outlier: 3.608A pdb=" N ILEA2 272 " --> pdb=" O SERA2 268 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYRA2 283 " --> pdb=" O GLNA2 279 " (cutoff:3.500A) Processing helix chain 'A2' and resid 289 through 298 removed outlier: 3.551A pdb=" N SERA2 298 " --> pdb=" O LYSA2 294 " (cutoff:3.500A) Processing helix chain 'A2' and resid 317 through 333 Processing helix chain 'A2' and resid 338 through 346 Processing helix chain 'A2' and resid 347 through 349 No H-bonds generated for 'chain 'A2' and resid 347 through 349' Processing helix chain 'A2' and resid 359 through 365 Processing helix chain 'A2' and resid 377 through 384 Processing helix chain 'A2' and resid 384 through 401 removed outlier: 4.040A pdb=" N SERA2 399 " --> pdb=" O LYSA2 395 " (cutoff:3.500A) Processing helix chain 'A2' and resid 410 through 422 Processing helix chain 'A2' and resid 431 through 436 Processing helix chain 'A2' and resid 442 through 456 removed outlier: 3.607A pdb=" N CYSA2 454 " --> pdb=" O THRA2 450 " (cutoff:3.500A) Processing helix chain 'A2' and resid 470 through 484 Processing helix chain 'A2' and resid 485 through 489 Processing helix chain 'A2' and resid 490 through 506 Processing helix chain 'A2' and resid 517 through 529 Processing helix chain 'A2' and resid 574 through 585 removed outlier: 3.835A pdb=" N ASNA2 580 " --> pdb=" O GLUA2 576 " (cutoff:3.500A) Processing helix chain 'A2' and resid 593 through 626 removed outlier: 5.759A pdb=" N ARGA2 615 " --> pdb=" O SERA2 611 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N GLYA2 616 " --> pdb=" O ALAA2 612 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N TYRA2 617 " --> pdb=" O ASNA2 613 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N SERA2 626 " --> pdb=" O SERA2 622 " (cutoff:3.500A) Processing helix chain 'A2' and resid 629 through 634 Processing helix chain 'A2' and resid 646 through 656 Processing helix chain 'A2' and resid 663 through 699 Processing helix chain 'A2' and resid 705 through 724 Processing helix chain 'A2' and resid 731 through 739 Processing helix chain 'A2' and resid 744 through 756 Processing helix chain 'A2' and resid 766 through 782 removed outlier: 3.569A pdb=" N VALA2 780 " --> pdb=" O SERA2 776 " (cutoff:3.500A) Processing helix chain 'A2' and resid 783 through 786 Processing helix chain 'A2' and resid 832 through 836 Processing helix chain 'A2' and resid 840 through 848 removed outlier: 3.542A pdb=" N VALA2 844 " --> pdb=" O ASPA2 840 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SERA2 846 " --> pdb=" O ASPA2 842 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLUA2 847 " --> pdb=" O ASPA2 843 " (cutoff:3.500A) Processing helix chain 'A2' and resid 899 through 910 removed outlier: 3.880A pdb=" N VALA2 910 " --> pdb=" O SERA2 906 " (cutoff:3.500A) Processing helix chain 'A2' and resid 926 through 930 removed outlier: 4.838A pdb=" N META2 929 " --> pdb=" O SERA2 926 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARGA2 930 " --> pdb=" O ASPA2 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'A2' and resid 926 through 930' Processing helix chain 'B2' and resid 33 through 44 removed outlier: 4.340A pdb=" N TYRB2 42 " --> pdb=" O LEUB2 38 " (cutoff:3.500A) Processing helix chain 'B2' and resid 116 through 127 removed outlier: 3.559A pdb=" N VALB2 120 " --> pdb=" O ASNB2 116 " (cutoff:3.500A) Processing helix chain 'B2' and resid 128 through 131 Processing helix chain 'B2' and resid 150 through 166 removed outlier: 3.553A pdb=" N METB2 154 " --> pdb=" O THRB2 150 " (cutoff:3.500A) Processing helix chain 'B2' and resid 220 through 237 Processing helix chain 'B2' and resid 268 through 283 removed outlier: 3.619A pdb=" N ILEB2 272 " --> pdb=" O SERB2 268 " (cutoff:3.500A) Processing helix chain 'B2' and resid 289 through 298 Processing helix chain 'B2' and resid 317 through 333 Processing helix chain 'B2' and resid 338 through 349 removed outlier: 3.814A pdb=" N THRB2 348 " --> pdb=" O GLUB2 344 " (cutoff:3.500A) Processing helix chain 'B2' and resid 359 through 365 Processing helix chain 'B2' and resid 377 through 382 Processing helix chain 'B2' and resid 387 through 400 removed outlier: 4.193A pdb=" N TYRB2 391 " --> pdb=" O GLUB2 387 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ILEB2 400 " --> pdb=" O LEUB2 396 " (cutoff:3.500A) Processing helix chain 'B2' and resid 433 through 437 removed outlier: 3.573A pdb=" N ARGB2 437 " --> pdb=" O LEUB2 434 " (cutoff:3.500A) Processing helix chain 'B2' and resid 442 through 456 removed outlier: 3.514A pdb=" N VALB2 446 " --> pdb=" O ASNB2 442 " (cutoff:3.500A) Processing helix chain 'B2' and resid 470 through 484 Processing helix chain 'B2' and resid 490 through 506 removed outlier: 3.531A pdb=" N PHEB2 504 " --> pdb=" O THRB2 500 " (cutoff:3.500A) Processing helix chain 'B2' and resid 517 through 529 Processing helix chain 'B2' and resid 560 through 563 removed outlier: 3.782A pdb=" N ILEB2 563 " --> pdb=" O PROB2 560 " (cutoff:3.500A) No H-bonds generated for 'chain 'B2' and resid 560 through 563' Processing helix chain 'B2' and resid 574 through 585 Processing helix chain 'B2' and resid 594 through 628 removed outlier: 5.674A pdb=" N ARGB2 615 " --> pdb=" O SERB2 611 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N GLYB2 616 " --> pdb=" O ALAB2 612 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEUB2 627 " --> pdb=" O ARGB2 623 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ILEB2 628 " --> pdb=" O TYRB2 624 " (cutoff:3.500A) Processing helix chain 'B2' and resid 629 through 637 Processing helix chain 'B2' and resid 646 through 656 Processing helix chain 'B2' and resid 673 through 700 removed outlier: 3.933A pdb=" N TYRB2 681 " --> pdb=" O TYRB2 677 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ALAB2 682 " --> pdb=" O LEUB2 678 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N THRB2 683 " --> pdb=" O ASPB2 679 " (cutoff:3.500A) Processing helix chain 'B2' and resid 708 through 724 removed outlier: 3.603A pdb=" N LYSB2 718 " --> pdb=" O ASNB2 714 " (cutoff:3.500A) Processing helix chain 'B2' and resid 728 through 742 removed outlier: 3.590A pdb=" N ILEB2 740 " --> pdb=" O LYSB2 736 " (cutoff:3.500A) Processing helix chain 'B2' and resid 745 through 759 removed outlier: 3.566A pdb=" N LEUB2 756 " --> pdb=" O TRPB2 752 " (cutoff:3.500A) Processing helix chain 'B2' and resid 766 through 782 Processing helix chain 'B2' and resid 831 through 836 Processing helix chain 'B2' and resid 840 through 846 removed outlier: 3.651A pdb=" N SERB2 846 " --> pdb=" O ASPB2 842 " (cutoff:3.500A) Processing helix chain 'B2' and resid 899 through 909 Processing helix chain 'B2' and resid 927 through 930 removed outlier: 3.786A pdb=" N ARGB2 930 " --> pdb=" O ASPB2 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'B2' and resid 927 through 930' Processing helix chain 'A3' and resid 220 through 237 removed outlier: 3.565A pdb=" N GLNA3 224 " --> pdb=" O SERA3 220 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VALA3 227 " --> pdb=" O ASNA3 223 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHEA3 228 " --> pdb=" O GLNA3 224 " (cutoff:3.500A) Processing helix chain 'A3' and resid 268 through 283 removed outlier: 3.601A pdb=" N ILEA3 272 " --> pdb=" O SERA3 268 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TYRA3 283 " --> pdb=" O GLNA3 279 " (cutoff:3.500A) Processing helix chain 'A3' and resid 289 through 298 removed outlier: 3.817A pdb=" N LYSA3 294 " --> pdb=" O ILEA3 290 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THRA3 295 " --> pdb=" O SERA3 291 " (cutoff:3.500A) Processing helix chain 'A3' and resid 317 through 333 removed outlier: 3.790A pdb=" N LYSA3 333 " --> pdb=" O SERA3 329 " (cutoff:3.500A) Processing helix chain 'A3' and resid 338 through 346 Processing helix chain 'A3' and resid 359 through 365 Processing helix chain 'A3' and resid 377 through 384 Processing helix chain 'A3' and resid 384 through 401 Processing helix chain 'A3' and resid 410 through 422 Processing helix chain 'A3' and resid 429 through 437 removed outlier: 3.874A pdb=" N META3 433 " --> pdb=" O GLNA3 429 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARGA3 437 " --> pdb=" O META3 433 " (cutoff:3.500A) Processing helix chain 'A3' and resid 442 through 456 removed outlier: 3.518A pdb=" N CYSA3 454 " --> pdb=" O THRA3 450 " (cutoff:3.500A) Processing helix chain 'A3' and resid 470 through 484 Processing helix chain 'A3' and resid 485 through 489 Processing helix chain 'A3' and resid 490 through 505 Processing helix chain 'A3' and resid 517 through 529 Processing helix chain 'A3' and resid 574 through 585 Processing helix chain 'A3' and resid 593 through 626 removed outlier: 3.587A pdb=" N ALAA3 605 " --> pdb=" O ALAA3 601 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ARGA3 615 " --> pdb=" O SERA3 611 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N GLYA3 616 " --> pdb=" O ALAA3 612 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TYRA3 617 " --> pdb=" O ASNA3 613 " (cutoff:3.500A) Processing helix chain 'A3' and resid 629 through 636 Processing helix chain 'A3' and resid 646 through 656 removed outlier: 3.518A pdb=" N HISA3 651 " --> pdb=" O PROA3 647 " (cutoff:3.500A) Processing helix chain 'A3' and resid 663 through 699 removed outlier: 3.592A pdb=" N ALAA3 675 " --> pdb=" O ASPA3 671 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLUA3 676 " --> pdb=" O LYSA3 672 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEUA3 678 " --> pdb=" O SERA3 674 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALAA3 697 " --> pdb=" O THRA3 693 " (cutoff:3.500A) Processing helix chain 'A3' and resid 705 through 724 removed outlier: 3.600A pdb=" N PHEA3 724 " --> pdb=" O ILEA3 720 " (cutoff:3.500A) Processing helix chain 'A3' and resid 731 through 739 removed outlier: 3.590A pdb=" N LEUA3 735 " --> pdb=" O SERA3 731 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILEA3 737 " --> pdb=" O THRA3 733 " (cutoff:3.500A) Processing helix chain 'A3' and resid 744 through 757 removed outlier: 3.595A pdb=" N LYSA3 755 " --> pdb=" O ASNA3 751 " (cutoff:3.500A) Processing helix chain 'A3' and resid 766 through 782 Processing helix chain 'A3' and resid 832 through 837 Processing helix chain 'A3' and resid 840 through 846 removed outlier: 4.158A pdb=" N SERA3 846 " --> pdb=" O ASPA3 842 " (cutoff:3.500A) Processing helix chain 'A3' and resid 899 through 909 Processing helix chain 'A3' and resid 926 through 930 removed outlier: 5.098A pdb=" N META3 929 " --> pdb=" O SERA3 926 " (cutoff:3.500A) Processing helix chain 'B3' and resid 33 through 44 removed outlier: 4.165A pdb=" N TYRB3 42 " --> pdb=" O LEUB3 38 " (cutoff:3.500A) Processing helix chain 'B3' and resid 116 through 127 removed outlier: 3.565A pdb=" N VALB3 120 " --> pdb=" O ASNB3 116 " (cutoff:3.500A) Processing helix chain 'B3' and resid 150 through 167 Processing helix chain 'B3' and resid 220 through 237 removed outlier: 3.649A pdb=" N GLNB3 231 " --> pdb=" O VALB3 227 " (cutoff:3.500A) Processing helix chain 'B3' and resid 268 through 283 Processing helix chain 'B3' and resid 289 through 298 Processing helix chain 'B3' and resid 317 through 333 Processing helix chain 'B3' and resid 338 through 349 removed outlier: 3.550A pdb=" N GLUB3 344 " --> pdb=" O ASPB3 340 " (cutoff:3.500A) Processing helix chain 'B3' and resid 361 through 365 Processing helix chain 'B3' and resid 377 through 382 Processing helix chain 'B3' and resid 385 through 400 removed outlier: 4.185A pdb=" N SERB3 390 " --> pdb=" O LYSB3 386 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N TYRB3 391 " --> pdb=" O GLUB3 387 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ILEB3 400 " --> pdb=" O LEUB3 396 " (cutoff:3.500A) Processing helix chain 'B3' and resid 406 through 421 removed outlier: 4.191A pdb=" N LEUB3 410 " --> pdb=" O ASPB3 406 " (cutoff:3.500A) Processing helix chain 'B3' and resid 442 through 456 Processing helix chain 'B3' and resid 470 through 484 removed outlier: 3.553A pdb=" N VALB3 474 " --> pdb=" O ASNB3 470 " (cutoff:3.500A) Processing helix chain 'B3' and resid 490 through 506 Processing helix chain 'B3' and resid 517 through 529 Processing helix chain 'B3' and resid 574 through 585 Processing helix chain 'B3' and resid 594 through 628 removed outlier: 5.466A pdb=" N ARGB3 615 " --> pdb=" O SERB3 611 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N GLYB3 616 " --> pdb=" O ALAB3 612 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N TYRB3 617 " --> pdb=" O ASNB3 613 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEUB3 627 " --> pdb=" O ARGB3 623 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ILEB3 628 " --> pdb=" O TYRB3 624 " (cutoff:3.500A) Processing helix chain 'B3' and resid 629 through 637 Processing helix chain 'B3' and resid 646 through 656 removed outlier: 3.625A pdb=" N GLUB3 650 " --> pdb=" O ASNB3 646 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N HISB3 651 " --> pdb=" O PROB3 647 " (cutoff:3.500A) Processing helix chain 'B3' and resid 673 through 700 removed outlier: 3.600A pdb=" N GLUB3 680 " --> pdb=" O GLUB3 676 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N TYRB3 681 " --> pdb=" O TYRB3 677 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ALAB3 682 " --> pdb=" O LEUB3 678 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THRB3 683 " --> pdb=" O ASPB3 679 " (cutoff:3.500A) Processing helix chain 'B3' and resid 708 through 724 removed outlier: 3.563A pdb=" N LYSB3 718 " --> pdb=" O ASNB3 714 " (cutoff:3.500A) Processing helix chain 'B3' and resid 728 through 743 removed outlier: 3.654A pdb=" N ILEB3 740 " --> pdb=" O LYSB3 736 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N THRB3 743 " --> pdb=" O THRB3 739 " (cutoff:3.500A) Processing helix chain 'B3' and resid 745 through 758 Processing helix chain 'B3' and resid 766 through 782 removed outlier: 3.726A pdb=" N ASNB3 770 " --> pdb=" O GLUB3 766 " (cutoff:3.500A) Processing helix chain 'B3' and resid 832 through 838 Processing helix chain 'B3' and resid 840 through 845 Processing helix chain 'B3' and resid 899 through 909 Processing helix chain 'A4' and resid 220 through 237 removed outlier: 3.694A pdb=" N GLNA4 224 " --> pdb=" O SERA4 220 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VALA4 227 " --> pdb=" O ASNA4 223 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLNA4 231 " --> pdb=" O VALA4 227 " (cutoff:3.500A) Processing helix chain 'A4' and resid 268 through 283 removed outlier: 3.716A pdb=" N ILEA4 272 " --> pdb=" O SERA4 268 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N TYRA4 283 " --> pdb=" O GLNA4 279 " (cutoff:3.500A) Processing helix chain 'A4' and resid 289 through 298 Processing helix chain 'A4' and resid 317 through 333 Processing helix chain 'A4' and resid 338 through 346 Processing helix chain 'A4' and resid 347 through 349 No H-bonds generated for 'chain 'A4' and resid 347 through 349' Processing helix chain 'A4' and resid 359 through 365 Processing helix chain 'A4' and resid 377 through 384 Processing helix chain 'A4' and resid 384 through 401 removed outlier: 3.508A pdb=" N SERA4 388 " --> pdb=" O ASNA4 384 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SERA4 399 " --> pdb=" O LYSA4 395 " (cutoff:3.500A) Processing helix chain 'A4' and resid 409 through 421 removed outlier: 4.533A pdb=" N ALAA4 413 " --> pdb=" O THRA4 409 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALAA4 416 " --> pdb=" O SERA4 412 " (cutoff:3.500A) Processing helix chain 'A4' and resid 429 through 437 removed outlier: 3.857A pdb=" N META4 433 " --> pdb=" O GLNA4 429 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARGA4 437 " --> pdb=" O META4 433 " (cutoff:3.500A) Processing helix chain 'A4' and resid 442 through 454 Processing helix chain 'A4' and resid 470 through 484 Processing helix chain 'A4' and resid 485 through 489 Processing helix chain 'A4' and resid 490 through 507 Processing helix chain 'A4' and resid 509 through 515 removed outlier: 4.516A pdb=" N ASNA4 515 " --> pdb=" O ASPA4 511 " (cutoff:3.500A) Processing helix chain 'A4' and resid 517 through 529 Processing helix chain 'A4' and resid 574 through 585 Processing helix chain 'A4' and resid 593 through 626 removed outlier: 5.879A pdb=" N ARGA4 615 " --> pdb=" O SERA4 611 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N GLYA4 616 " --> pdb=" O ALAA4 612 " (cutoff:3.500A) Processing helix chain 'A4' and resid 629 through 636 Processing helix chain 'A4' and resid 646 through 656 removed outlier: 3.802A pdb=" N PHEA4 654 " --> pdb=" O GLUA4 650 " (cutoff:3.500A) Processing helix chain 'A4' and resid 663 through 699 removed outlier: 3.563A pdb=" N LYSA4 696 " --> pdb=" O LEUA4 692 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALAA4 697 " --> pdb=" O THRA4 693 " (cutoff:3.500A) Processing helix chain 'A4' and resid 705 through 724 Processing helix chain 'A4' and resid 731 through 740 removed outlier: 3.796A pdb=" N ILEA4 737 " --> pdb=" O THRA4 733 " (cutoff:3.500A) Processing helix chain 'A4' and resid 745 through 757 removed outlier: 3.500A pdb=" N TYRA4 749 " --> pdb=" O GLYA4 745 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYSA4 755 " --> pdb=" O ASNA4 751 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VALA4 757 " --> pdb=" O LEUA4 753 " (cutoff:3.500A) Processing helix chain 'A4' and resid 766 through 782 Processing helix chain 'A4' and resid 831 through 838 removed outlier: 3.582A pdb=" N META4 837 " --> pdb=" O ASNA4 833 " (cutoff:3.500A) Processing helix chain 'A4' and resid 840 through 846 removed outlier: 3.643A pdb=" N VALA4 844 " --> pdb=" O ASPA4 840 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N SERA4 846 " --> pdb=" O ASPA4 842 " (cutoff:3.500A) Processing helix chain 'A4' and resid 899 through 910 removed outlier: 3.575A pdb=" N VALA4 910 " --> pdb=" O SERA4 906 " (cutoff:3.500A) Processing helix chain 'A4' and resid 927 through 930 removed outlier: 3.784A pdb=" N ARGA4 930 " --> pdb=" O ASPA4 927 " (cutoff:3.500A) No H-bonds generated for 'chain 'A4' and resid 927 through 930' Processing helix chain 'B4' and resid 33 through 44 removed outlier: 4.420A pdb=" N TYRB4 42 " --> pdb=" O LEUB4 38 " (cutoff:3.500A) Processing helix chain 'B4' and resid 116 through 127 Processing helix chain 'B4' and resid 128 through 131 Processing helix chain 'B4' and resid 150 through 167 removed outlier: 3.534A pdb=" N METB4 154 " --> pdb=" O THRB4 150 " (cutoff:3.500A) Processing helix chain 'B4' and resid 220 through 237 Processing helix chain 'B4' and resid 268 through 283 removed outlier: 3.640A pdb=" N ILEB4 272 " --> pdb=" O SERB4 268 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYRB4 283 " --> pdb=" O GLNB4 279 " (cutoff:3.500A) Processing helix chain 'B4' and resid 289 through 298 Processing helix chain 'B4' and resid 317 through 333 Processing helix chain 'B4' and resid 338 through 349 removed outlier: 3.676A pdb=" N THRB4 348 " --> pdb=" O GLUB4 344 " (cutoff:3.500A) Processing helix chain 'B4' and resid 359 through 365 Processing helix chain 'B4' and resid 377 through 382 Processing helix chain 'B4' and resid 387 through 400 removed outlier: 4.465A pdb=" N TYRB4 391 " --> pdb=" O GLUB4 387 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ILEB4 400 " --> pdb=" O LEUB4 396 " (cutoff:3.500A) Processing helix chain 'B4' and resid 434 through 438 removed outlier: 3.613A pdb=" N ARGB4 437 " --> pdb=" O LEUB4 434 " (cutoff:3.500A) Processing helix chain 'B4' and resid 442 through 456 Processing helix chain 'B4' and resid 470 through 484 Processing helix chain 'B4' and resid 485 through 489 removed outlier: 3.564A pdb=" N ILEB4 489 " --> pdb=" O ALAB4 486 " (cutoff:3.500A) Processing helix chain 'B4' and resid 490 through 506 Processing helix chain 'B4' and resid 517 through 529 Processing helix chain 'B4' and resid 574 through 584 removed outlier: 3.537A pdb=" N ASNB4 580 " --> pdb=" O GLUB4 576 " (cutoff:3.500A) Processing helix chain 'B4' and resid 594 through 613 Processing helix chain 'B4' and resid 613 through 628 removed outlier: 3.645A pdb=" N TYRB4 617 " --> pdb=" O ASNB4 613 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILEB4 628 " --> pdb=" O TYRB4 624 " (cutoff:3.500A) Processing helix chain 'B4' and resid 629 through 637 Processing helix chain 'B4' and resid 646 through 656 Processing helix chain 'B4' and resid 673 through 700 removed outlier: 3.645A pdb=" N GLUB4 680 " --> pdb=" O GLUB4 676 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N TYRB4 681 " --> pdb=" O TYRB4 677 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ALAB4 682 " --> pdb=" O LEUB4 678 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N THRB4 683 " --> pdb=" O ASPB4 679 " (cutoff:3.500A) Processing helix chain 'B4' and resid 708 through 724 Processing helix chain 'B4' and resid 728 through 742 Processing helix chain 'B4' and resid 745 through 759 removed outlier: 3.529A pdb=" N LEUB4 756 " --> pdb=" O TRPB4 752 " (cutoff:3.500A) Processing helix chain 'B4' and resid 766 through 782 removed outlier: 3.750A pdb=" N ASNB4 770 " --> pdb=" O GLUB4 766 " (cutoff:3.500A) Processing helix chain 'B4' and resid 783 through 786 Processing helix chain 'B4' and resid 832 through 838 removed outlier: 3.655A pdb=" N METB4 837 " --> pdb=" O ASNB4 833 " (cutoff:3.500A) Processing helix chain 'B4' and resid 840 through 845 Processing helix chain 'B4' and resid 900 through 909 Processing sheet with id=AA1, first strand: chain 'Z' and resid 38 through 41 removed outlier: 6.705A pdb=" N THR Z 38 " --> pdb=" O THR Z 57 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N TYR Z 59 " --> pdb=" O THR Z 38 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N HIS Z 40 " --> pdb=" O TYR Z 59 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N GLU Z 61 " --> pdb=" O HIS Z 40 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N THR Z 56 " --> pdb=" O THR Z 71 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N THR Z 71 " --> pdb=" O THR Z 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N LEU Z 58 " --> pdb=" O LEU Z 69 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'Z' and resid 138 through 139 Processing sheet with id=AA3, first strand: chain 'Z' and resid 153 through 154 removed outlier: 3.883A pdb=" N VAL Z 707 " --> pdb=" O LYS Z 154 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N VAL Z 553 " --> pdb=" O LYS Z 702 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'Z' and resid 185 through 186 Processing sheet with id=AA5, first strand: chain 'Z' and resid 248 through 251 Processing sheet with id=AA6, first strand: chain 'Z' and resid 486 through 495 Processing sheet with id=AA7, first strand: chain 'Z' and resid 556 through 558 Processing sheet with id=AA8, first strand: chain 'Z' and resid 751 through 759 removed outlier: 6.789A pdb=" N VAL Z 766 " --> pdb=" O VAL Z 754 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ASP Z 756 " --> pdb=" O VAL Z 764 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VAL Z 764 " --> pdb=" O ASP Z 756 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LYS Z 758 " --> pdb=" O ASP Z 762 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ASP Z 762 " --> pdb=" O LYS Z 758 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'Z' and resid 809 through 812 Processing sheet with id=AB1, first strand: chain 'Z' and resid 1037 through 1040 Processing sheet with id=AB2, first strand: chain 'Z' and resid 1215 through 1218 removed outlier: 5.729A pdb=" N TYR Z1216 " --> pdb=" O ALA A 407 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 184 through 186 Processing sheet with id=AB4, first strand: chain 'A' and resid 193 through 197 Processing sheet with id=AB5, first strand: chain 'A' and resid 250 through 252 removed outlier: 4.440A pdb=" N LYS A 261 " --> pdb=" O ILE A 302 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 335 through 337 Processing sheet with id=AB7, first strand: chain 'A' and resid 354 through 355 Processing sheet with id=AB8, first strand: chain 'A' and resid 540 through 542 Processing sheet with id=AB9, first strand: chain 'A' and resid 563 through 564 removed outlier: 3.869A pdb=" N LYS A 569 " --> pdb=" O ASP A 564 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 788 through 789 removed outlier: 4.299A pdb=" N ILE A 888 " --> pdb=" O ASN A 857 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N PHE A 894 " --> pdb=" O MET A 863 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N THR A 865 " --> pdb=" O PHE A 894 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ARG A 870 " --> pdb=" O TYR A 891 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 814 through 815 Processing sheet with id=AC3, first strand: chain 'A' and resid 821 through 822 Processing sheet with id=AC4, first strand: chain 'A' and resid 876 through 878 Processing sheet with id=AC5, first strand: chain 'B' and resid 82 through 83 removed outlier: 6.379A pdb=" N LYS B 82 " --> pdb=" O THRA4 217 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'B' and resid 89 through 90 removed outlier: 5.860A pdb=" N VAL B 89 " --> pdb=" O THRB4 173 " (cutoff:3.500A) removed outlier: 8.369A pdb=" N GLUB4 175 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N TYRB4 174 " --> pdb=" O VALB4 951 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ALAB4 949 " --> pdb=" O VALB4 176 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 355 removed outlier: 3.551A pdb=" N TYR B 952 " --> pdb=" O ARG B 354 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA B 949 " --> pdb=" O VAL B 176 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR B 174 " --> pdb=" O VAL B 951 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 184 through 186 Processing sheet with id=AC9, first strand: chain 'B' and resid 193 through 197 Processing sheet with id=AD1, first strand: chain 'B' and resid 250 through 251 removed outlier: 4.802A pdb=" N LYS B 261 " --> pdb=" O ILE B 302 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 335 through 337 Processing sheet with id=AD3, first strand: chain 'B' and resid 460 through 462 removed outlier: 6.748A pdb=" N ARG B 460 " --> pdb=" O TYR B 643 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 540 through 544 Processing sheet with id=AD5, first strand: chain 'B' and resid 563 through 564 removed outlier: 3.778A pdb=" N LYS B 569 " --> pdb=" O ASP B 564 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 666 through 667 Processing sheet with id=AD7, first strand: chain 'B' and resid 788 through 789 removed outlier: 4.308A pdb=" N ILE B 888 " --> pdb=" O ASN B 857 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG B 870 " --> pdb=" O TYR B 891 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 814 through 815 Processing sheet with id=AD9, first strand: chain 'B' and resid 821 through 822 Processing sheet with id=AE1, first strand: chain 'B' and resid 876 through 878 Processing sheet with id=AE2, first strand: chain 'A1' and resid 184 through 186 removed outlier: 6.050A pdb=" N ILEA1 184 " --> pdb=" O VALA1 243 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE2 Processing sheet with id=AE3, first strand: chain 'A1' and resid 193 through 197 Processing sheet with id=AE4, first strand: chain 'A1' and resid 250 through 251 Processing sheet with id=AE5, first strand: chain 'A1' and resid 302 through 304 Processing sheet with id=AE6, first strand: chain 'A1' and resid 335 through 337 Processing sheet with id=AE7, first strand: chain 'A1' and resid 354 through 355 removed outlier: 4.192A pdb=" N VALA1 951 " --> pdb=" O PHEB1 141 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'A1' and resid 540 through 542 Processing sheet with id=AE9, first strand: chain 'A1' and resid 563 through 564 removed outlier: 3.575A pdb=" N LYSA1 569 " --> pdb=" O ASPA1 564 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'A1' and resid 788 through 789 removed outlier: 4.396A pdb=" N ILEA1 888 " --> pdb=" O ASNA1 857 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N PHEA1 894 " --> pdb=" O META1 863 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N THRA1 865 " --> pdb=" O PHEA1 894 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARGA1 870 " --> pdb=" O TYRA1 891 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'A1' and resid 814 through 815 removed outlier: 6.350A pdb=" N ARGA1 828 " --> pdb=" O ILEA1 850 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N TYRA1 852 " --> pdb=" O ARGA1 828 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N ILEA1 830 " --> pdb=" O TYRA1 852 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'A1' and resid 821 through 822 Processing sheet with id=AF4, first strand: chain 'A1' and resid 876 through 878 removed outlier: 7.272A pdb=" N LEUA1 876 " --> pdb=" O ASPB2 66 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'B1' and resid 354 through 355 removed outlier: 3.788A pdb=" N ALAB1 949 " --> pdb=" O VALB1 176 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N TYRB1 174 " --> pdb=" O VALB1 951 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'B1' and resid 184 through 186 Processing sheet with id=AF7, first strand: chain 'B1' and resid 193 through 197 Processing sheet with id=AF8, first strand: chain 'B1' and resid 250 through 252 Processing sheet with id=AF9, first strand: chain 'B1' and resid 302 through 304 Processing sheet with id=AG1, first strand: chain 'B1' and resid 335 through 337 Processing sheet with id=AG2, first strand: chain 'B1' and resid 460 through 462 removed outlier: 6.734A pdb=" N ARGB1 460 " --> pdb=" O TYRB1 643 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'B1' and resid 540 through 544 Processing sheet with id=AG4, first strand: chain 'B1' and resid 563 through 564 removed outlier: 3.522A pdb=" N LYSB1 569 " --> pdb=" O ASPB1 564 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'B1' and resid 666 through 667 Processing sheet with id=AG6, first strand: chain 'B1' and resid 788 through 789 removed outlier: 4.212A pdb=" N ILEB1 888 " --> pdb=" O ASNB1 857 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARGB1 870 " --> pdb=" O TYRB1 891 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'B1' and resid 814 through 815 Processing sheet with id=AG8, first strand: chain 'B1' and resid 821 through 822 Processing sheet with id=AG9, first strand: chain 'B1' and resid 876 through 878 Processing sheet with id=AH1, first strand: chain 'A2' and resid 184 through 186 Processing sheet with id=AH2, first strand: chain 'A2' and resid 193 through 197 Processing sheet with id=AH3, first strand: chain 'A2' and resid 216 through 217 Processing sheet with id=AH4, first strand: chain 'A2' and resid 250 through 251 Processing sheet with id=AH5, first strand: chain 'A2' and resid 301 through 304 Processing sheet with id=AH6, first strand: chain 'A2' and resid 335 through 337 Processing sheet with id=AH7, first strand: chain 'A2' and resid 354 through 355 removed outlier: 4.366A pdb=" N VALA2 951 " --> pdb=" O PHEB2 141 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'A2' and resid 540 through 542 Processing sheet with id=AH9, first strand: chain 'A2' and resid 563 through 564 removed outlier: 3.765A pdb=" N LYSA2 569 " --> pdb=" O ASPA2 564 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'A2' and resid 788 through 789 removed outlier: 4.122A pdb=" N ILEA2 888 " --> pdb=" O ASNA2 857 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N PHEA2 894 " --> pdb=" O META2 863 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N THRA2 865 " --> pdb=" O PHEA2 894 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'A2' and resid 814 through 815 Processing sheet with id=AI3, first strand: chain 'A2' and resid 821 through 822 Processing sheet with id=AI4, first strand: chain 'A2' and resid 883 through 885 Processing sheet with id=AI5, first strand: chain 'B2' and resid 354 through 355 removed outlier: 3.756A pdb=" N TYRB2 952 " --> pdb=" O ARGB2 354 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALAB2 949 " --> pdb=" O VALB2 176 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'B2' and resid 184 through 186 removed outlier: 6.602A pdb=" N ILEB2 184 " --> pdb=" O VALB2 243 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'B2' and resid 193 through 197 Processing sheet with id=AI8, first strand: chain 'B2' and resid 250 through 251 Processing sheet with id=AI9, first strand: chain 'B2' and resid 302 through 304 Processing sheet with id=AJ1, first strand: chain 'B2' and resid 335 through 337 Processing sheet with id=AJ2, first strand: chain 'B2' and resid 460 through 462 removed outlier: 6.735A pdb=" N ARGB2 460 " --> pdb=" O TYRB2 643 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ2 Processing sheet with id=AJ3, first strand: chain 'B2' and resid 540 through 545 removed outlier: 3.806A pdb=" N GLNB2 553 " --> pdb=" O VALB2 545 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'B2' and resid 788 through 789 removed outlier: 4.381A pdb=" N ILEB2 888 " --> pdb=" O ASNB2 857 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHEB2 894 " --> pdb=" O METB2 863 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THRB2 865 " --> pdb=" O PHEB2 894 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARGB2 870 " --> pdb=" O TYRB2 891 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'B2' and resid 814 through 815 Processing sheet with id=AJ6, first strand: chain 'B2' and resid 821 through 822 Processing sheet with id=AJ7, first strand: chain 'B2' and resid 876 through 878 Processing sheet with id=AJ8, first strand: chain 'A3' and resid 184 through 186 removed outlier: 5.979A pdb=" N ILEA3 184 " --> pdb=" O VALA3 243 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ8 Processing sheet with id=AJ9, first strand: chain 'A3' and resid 193 through 197 Processing sheet with id=AK1, first strand: chain 'A3' and resid 250 through 252 removed outlier: 4.285A pdb=" N LYSA3 261 " --> pdb=" O ILEA3 302 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'A3' and resid 335 through 337 Processing sheet with id=AK3, first strand: chain 'A3' and resid 354 through 355 removed outlier: 4.158A pdb=" N VALA3 951 " --> pdb=" O PHEB3 141 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'A3' and resid 540 through 542 Processing sheet with id=AK5, first strand: chain 'A3' and resid 563 through 564 removed outlier: 3.775A pdb=" N LYSA3 569 " --> pdb=" O ASPA3 564 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'A3' and resid 788 through 789 removed outlier: 4.397A pdb=" N ILEA3 888 " --> pdb=" O ASNA3 857 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N PHEA3 894 " --> pdb=" O META3 863 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N THRA3 865 " --> pdb=" O PHEA3 894 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARGA3 870 " --> pdb=" O TYRA3 891 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'A3' and resid 814 through 815 Processing sheet with id=AK8, first strand: chain 'A3' and resid 821 through 822 Processing sheet with id=AK9, first strand: chain 'A3' and resid 883 through 885 Processing sheet with id=AL1, first strand: chain 'B3' and resid 354 through 355 removed outlier: 3.666A pdb=" N ALAB3 949 " --> pdb=" O VALB3 176 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TYRB3 174 " --> pdb=" O VALB3 951 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'B3' and resid 184 through 186 removed outlier: 6.347A pdb=" N ILEB3 184 " --> pdb=" O VALB3 243 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL2 Processing sheet with id=AL3, first strand: chain 'B3' and resid 193 through 197 Processing sheet with id=AL4, first strand: chain 'B3' and resid 250 through 251 Processing sheet with id=AL5, first strand: chain 'B3' and resid 301 through 304 Processing sheet with id=AL6, first strand: chain 'B3' and resid 335 through 337 Processing sheet with id=AL7, first strand: chain 'B3' and resid 460 through 462 removed outlier: 6.314A pdb=" N ARGB3 460 " --> pdb=" O TYRB3 643 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL7 Processing sheet with id=AL8, first strand: chain 'B3' and resid 540 through 545 removed outlier: 4.049A pdb=" N GLNB3 553 " --> pdb=" O VALB3 545 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'B3' and resid 563 through 564 removed outlier: 3.743A pdb=" N LYSB3 569 " --> pdb=" O ASPB3 564 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'B3' and resid 788 through 789 removed outlier: 4.312A pdb=" N ILEB3 888 " --> pdb=" O ASNB3 857 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SERB3 859 " --> pdb=" O ILEB3 888 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N PHEB3 894 " --> pdb=" O METB3 863 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N THRB3 865 " --> pdb=" O PHEB3 894 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'B3' and resid 814 through 815 Processing sheet with id=AM3, first strand: chain 'B3' and resid 821 through 822 Processing sheet with id=AM4, first strand: chain 'B3' and resid 876 through 879 removed outlier: 3.694A pdb=" N GLYB3 882 " --> pdb=" O THRB3 879 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'A4' and resid 184 through 186 removed outlier: 6.144A pdb=" N ILEA4 184 " --> pdb=" O VALA4 243 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM5 Processing sheet with id=AM6, first strand: chain 'A4' and resid 193 through 197 Processing sheet with id=AM7, first strand: chain 'A4' and resid 250 through 252 Processing sheet with id=AM8, first strand: chain 'A4' and resid 301 through 304 Processing sheet with id=AM9, first strand: chain 'A4' and resid 335 through 337 Processing sheet with id=AN1, first strand: chain 'A4' and resid 354 through 355 removed outlier: 4.136A pdb=" N VALA4 951 " --> pdb=" O PHEB4 141 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'A4' and resid 540 through 542 Processing sheet with id=AN3, first strand: chain 'A4' and resid 563 through 564 Processing sheet with id=AN4, first strand: chain 'A4' and resid 788 through 789 removed outlier: 7.064A pdb=" N ASNA4 857 " --> pdb=" O ILEA4 888 " (cutoff:3.500A) removed outlier: 8.417A pdb=" N PHEA4 890 " --> pdb=" O ASNA4 857 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N SERA4 859 " --> pdb=" O PHEA4 890 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARGA4 870 " --> pdb=" O TYRA4 891 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'A4' and resid 814 through 815 Processing sheet with id=AN6, first strand: chain 'A4' and resid 821 through 822 Processing sheet with id=AN7, first strand: chain 'A4' and resid 863 through 866 removed outlier: 3.785A pdb=" N PHEA4 894 " --> pdb=" O META4 863 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N THRA4 865 " --> pdb=" O PHEA4 894 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN7 Processing sheet with id=AN8, first strand: chain 'A4' and resid 876 through 878 Processing sheet with id=AN9, first strand: chain 'B4' and resid 184 through 186 Processing sheet with id=AO1, first strand: chain 'B4' and resid 193 through 197 Processing sheet with id=AO2, first strand: chain 'B4' and resid 250 through 252 Processing sheet with id=AO3, first strand: chain 'B4' and resid 302 through 304 Processing sheet with id=AO4, first strand: chain 'B4' and resid 335 through 337 Processing sheet with id=AO5, first strand: chain 'B4' and resid 460 through 462 Processing sheet with id=AO6, first strand: chain 'B4' and resid 540 through 545 removed outlier: 3.988A pdb=" N GLNB4 553 " --> pdb=" O VALB4 545 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'B4' and resid 563 through 564 removed outlier: 3.627A pdb=" N LYSB4 569 " --> pdb=" O ASPB4 564 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'B4' and resid 788 through 789 removed outlier: 4.179A pdb=" N ILEB4 888 " --> pdb=" O ASNB4 857 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N PHEB4 894 " --> pdb=" O METB4 863 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THRB4 865 " --> pdb=" O PHEB4 894 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARGB4 870 " --> pdb=" O TYRB4 891 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'B4' and resid 814 through 815 Processing sheet with id=AP1, first strand: chain 'B4' and resid 821 through 822 Processing sheet with id=AP2, first strand: chain 'B4' and resid 876 through 878 3557 hydrogen bonds defined for protein. 10284 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: 33.93 Time building geometry restraints manager: 24.20 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 24290 1.33 - 1.46: 14436 1.46 - 1.58: 39808 1.58 - 1.70: 0 1.70 - 1.82: 555 Bond restraints: 79089 Sorted by residual: bond pdb=" N TYRB2 912 " pdb=" CA TYRB2 912 " ideal model delta sigma weight residual 1.455 1.485 -0.030 1.23e-02 6.61e+03 5.91e+00 bond pdb=" N LEUB2 914 " pdb=" CA LEUB2 914 " ideal model delta sigma weight residual 1.454 1.481 -0.027 1.17e-02 7.31e+03 5.33e+00 bond pdb=" N ARGB2 913 " pdb=" CA ARGB2 913 " ideal model delta sigma weight residual 1.455 1.483 -0.028 1.23e-02 6.61e+03 5.05e+00 bond pdb=" N VALB1 136 " pdb=" CA VALB1 136 " ideal model delta sigma weight residual 1.468 1.491 -0.023 1.05e-02 9.07e+03 4.77e+00 bond pdb=" C PROB1 137 " pdb=" O PROB1 137 " ideal model delta sigma weight residual 1.234 1.212 0.021 1.14e-02 7.69e+03 3.53e+00 ... (remaining 79084 not shown) Histogram of bond angle deviations from ideal: 97.59 - 104.89: 1319 104.89 - 112.19: 39617 112.19 - 119.49: 25404 119.49 - 126.79: 40218 126.79 - 134.09: 766 Bond angle restraints: 107324 Sorted by residual: angle pdb=" CB META2 837 " pdb=" CG META2 837 " pdb=" SD META2 837 " ideal model delta sigma weight residual 112.70 124.31 -11.61 3.00e+00 1.11e-01 1.50e+01 angle pdb=" C VALB1 136 " pdb=" CA VALB1 136 " pdb=" CB VALB1 136 " ideal model delta sigma weight residual 111.00 114.44 -3.44 9.80e-01 1.04e+00 1.23e+01 angle pdb=" CA GLUB1 360 " pdb=" CB GLUB1 360 " pdb=" CG GLUB1 360 " ideal model delta sigma weight residual 114.10 120.96 -6.86 2.00e+00 2.50e-01 1.18e+01 angle pdb=" CA LYS Z 510 " pdb=" CB LYS Z 510 " pdb=" CG LYS Z 510 " ideal model delta sigma weight residual 114.10 120.82 -6.72 2.00e+00 2.50e-01 1.13e+01 angle pdb=" CB META3 837 " pdb=" CG META3 837 " pdb=" SD META3 837 " ideal model delta sigma weight residual 112.70 122.73 -10.03 3.00e+00 1.11e-01 1.12e+01 ... (remaining 107319 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 40973 18.00 - 35.99: 5314 35.99 - 53.99: 1263 53.99 - 71.99: 231 71.99 - 89.98: 87 Dihedral angle restraints: 47868 sinusoidal: 19226 harmonic: 28642 Sorted by residual: dihedral pdb=" CA SER Z 181 " pdb=" C SER Z 181 " pdb=" N ILE Z 182 " pdb=" CA ILE Z 182 " ideal model delta harmonic sigma weight residual -180.00 -160.16 -19.84 0 5.00e+00 4.00e-02 1.57e+01 dihedral pdb=" CA LYS Z1005 " pdb=" C LYS Z1005 " pdb=" N VAL Z1006 " pdb=" CA VAL Z1006 " ideal model delta harmonic sigma weight residual -180.00 -161.04 -18.96 0 5.00e+00 4.00e-02 1.44e+01 dihedral pdb=" CA ILEB4 875 " pdb=" C ILEB4 875 " pdb=" N LEUB4 876 " pdb=" CA LEUB4 876 " ideal model delta harmonic sigma weight residual 180.00 -162.13 -17.87 0 5.00e+00 4.00e-02 1.28e+01 ... (remaining 47865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 9159 0.042 - 0.084: 2148 0.084 - 0.126: 724 0.126 - 0.168: 39 0.168 - 0.210: 3 Chirality restraints: 12073 Sorted by residual: chirality pdb=" CB VALB1 136 " pdb=" CA VALB1 136 " pdb=" CG1 VALB1 136 " pdb=" CG2 VALB1 136 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CB THRB1 138 " pdb=" CA THRB1 138 " pdb=" OG1 THRB1 138 " pdb=" CG2 THRB1 138 " both_signs ideal model delta sigma weight residual False 2.55 2.34 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CB VAL A 951 " pdb=" CA VAL A 951 " pdb=" CG1 VAL A 951 " pdb=" CG2 VAL A 951 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 7.87e-01 ... (remaining 12070 not shown) Planarity restraints: 13915 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE Z 182 " 0.072 5.00e-02 4.00e+02 1.07e-01 1.83e+01 pdb=" N PRO Z 183 " -0.185 5.00e-02 4.00e+02 pdb=" CA PRO Z 183 " 0.055 5.00e-02 4.00e+02 pdb=" CD PRO Z 183 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERB4 550 " 0.045 5.00e-02 4.00e+02 6.91e-02 7.63e+00 pdb=" N PROB4 551 " -0.119 5.00e-02 4.00e+02 pdb=" CA PROB4 551 " 0.036 5.00e-02 4.00e+02 pdb=" CD PROB4 551 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASNA1 760 " -0.014 2.00e-02 2.50e+03 2.74e-02 7.53e+00 pdb=" C ASNA1 760 " 0.047 2.00e-02 2.50e+03 pdb=" O ASNA1 760 " -0.018 2.00e-02 2.50e+03 pdb=" N TYRA1 761 " -0.016 2.00e-02 2.50e+03 ... (remaining 13912 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 1305 2.68 - 3.24: 74511 3.24 - 3.79: 117519 3.79 - 4.35: 159339 4.35 - 4.90: 263824 Nonbonded interactions: 616498 Sorted by model distance: nonbonded pdb=" O ASPA4 284 " pdb=" OD1 ASPA4 284 " model vdw 2.127 3.040 nonbonded pdb=" OD1 ASPA1 209 " pdb=" N LEUA1 210 " model vdw 2.156 2.520 nonbonded pdb=" OD1 ASP A 305 " pdb=" N ALA A 306 " model vdw 2.161 2.520 nonbonded pdb=" OG SERB1 846 " pdb=" OE1 GLUB1 847 " model vdw 2.182 2.440 nonbonded pdb=" N GLUB4 631 " pdb=" OE1 GLUB4 631 " model vdw 2.182 2.520 ... (remaining 616493 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 182 through 403 or resid 433 through 955)) selection = (chain 'A1' and (resid 182 through 403 or resid 433 through 955)) selection = (chain 'A2' and (resid 182 through 403 or resid 433 through 955)) selection = (chain 'A3' and (resid 182 through 403 or resid 433 through 955)) selection = (chain 'A4' and (resid 182 through 403 or resid 433 through 955)) selection = (chain 'B' and resid 182 through 955) selection = (chain 'B2' and resid 182 through 955) selection = (chain 'B4' and resid 182 through 955) } ncs_group { reference = chain 'B1' selection = (chain 'B3' and (resid 20 through 403 or resid 411 or resid 430 through 955)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.120 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: 0.070 Extract box with map and model: 20.400 Check model and map are aligned: 0.850 Set scattering table: 0.520 Process input model: 161.000 Find NCS groups from input model: 4.410 Set up NCS constraints: 0.270 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:12.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 205.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 79089 Z= 0.207 Angle : 0.502 11.612 107324 Z= 0.269 Chirality : 0.040 0.210 12073 Planarity : 0.004 0.107 13915 Dihedral : 17.049 89.985 29388 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 7.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 0.38 % Allowed : 27.23 % Favored : 72.39 % 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: 0.70 (0.08), residues: 9642 helix: 1.20 (0.08), residues: 4265 sheet: 0.26 (0.15), residues: 1095 loop : -0.12 (0.09), residues: 4282 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Z 816 HIS 0.015 0.001 HIS Z 812 PHE 0.025 0.001 PHEB3 251 TYR 0.016 0.001 TYR Z 303 ARG 0.009 0.000 ARG Z 768 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3046 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 3013 time to evaluate : 6.591 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: Z 5 GLU cc_start: 0.7230 (mp0) cc_final: 0.6965 (mp0) REVERT: Z 18 LEU cc_start: 0.8893 (mt) cc_final: 0.8643 (mm) REVERT: Z 23 ASP cc_start: 0.7992 (m-30) cc_final: 0.7721 (m-30) REVERT: Z 27 LYS cc_start: 0.7723 (ttpt) cc_final: 0.7502 (ttpt) REVERT: Z 79 GLU cc_start: 0.7894 (mp0) cc_final: 0.7578 (mp0) REVERT: Z 131 ASP cc_start: 0.7528 (m-30) cc_final: 0.7325 (m-30) REVERT: Z 155 GLU cc_start: 0.7120 (tp30) cc_final: 0.6792 (tp30) REVERT: Z 157 GLU cc_start: 0.7098 (mp0) cc_final: 0.6025 (mp0) REVERT: Z 200 ARG cc_start: 0.7319 (ttp80) cc_final: 0.7075 (ttp80) REVERT: Z 201 LYS cc_start: 0.8319 (mmtt) cc_final: 0.7952 (mmtt) REVERT: Z 238 LEU cc_start: 0.8205 (mt) cc_final: 0.7984 (mt) REVERT: Z 291 ASN cc_start: 0.7932 (m-40) cc_final: 0.7616 (m110) REVERT: Z 320 PHE cc_start: 0.8505 (m-10) cc_final: 0.8266 (m-80) REVERT: Z 331 SER cc_start: 0.8935 (t) cc_final: 0.8672 (p) REVERT: Z 346 LYS cc_start: 0.8348 (mttm) cc_final: 0.8112 (mttm) REVERT: Z 365 GLU cc_start: 0.7558 (mp0) cc_final: 0.7293 (mp0) REVERT: Z 368 LEU cc_start: 0.8535 (mt) cc_final: 0.8253 (mm) REVERT: Z 384 ARG cc_start: 0.8161 (tpt90) cc_final: 0.7831 (tpp80) REVERT: Z 412 THR cc_start: 0.8594 (p) cc_final: 0.8381 (p) REVERT: Z 438 PHE cc_start: 0.8240 (t80) cc_final: 0.7893 (t80) REVERT: Z 443 LYS cc_start: 0.8617 (ttpp) cc_final: 0.8270 (ttpp) REVERT: Z 446 MET cc_start: 0.8714 (tpt) cc_final: 0.8512 (tpt) REVERT: Z 449 TYR cc_start: 0.8237 (m-10) cc_final: 0.8022 (m-80) REVERT: Z 452 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7545 (mt-10) REVERT: Z 456 LYS cc_start: 0.8110 (tptt) cc_final: 0.7864 (mmmm) REVERT: Z 490 ARG cc_start: 0.7758 (mtm-85) cc_final: 0.7469 (tpp80) REVERT: Z 496 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7061 (tm-30) REVERT: Z 497 LEU cc_start: 0.8233 (tt) cc_final: 0.7978 (tm) REVERT: Z 548 ASP cc_start: 0.7795 (m-30) cc_final: 0.7447 (m-30) REVERT: Z 551 ILE cc_start: 0.8825 (pt) cc_final: 0.8464 (pp) REVERT: Z 561 ARG cc_start: 0.8268 (ttm-80) cc_final: 0.7992 (ttt180) REVERT: Z 590 LEU cc_start: 0.8822 (tt) cc_final: 0.8610 (tp) REVERT: Z 654 LYS cc_start: 0.7960 (tptp) cc_final: 0.7352 (tptp) REVERT: Z 658 ASP cc_start: 0.7618 (m-30) cc_final: 0.6630 (m-30) REVERT: Z 661 ARG cc_start: 0.8523 (mtt90) cc_final: 0.7906 (mtt-85) REVERT: Z 686 ASP cc_start: 0.8192 (m-30) cc_final: 0.7940 (m-30) REVERT: Z 693 MET cc_start: 0.8322 (tpp) cc_final: 0.7381 (mpp) REVERT: Z 709 GLU cc_start: 0.7188 (mp0) cc_final: 0.6546 (mp0) REVERT: Z 710 SER cc_start: 0.8112 (t) cc_final: 0.7645 (p) REVERT: Z 728 ASN cc_start: 0.8427 (m-40) cc_final: 0.8186 (m-40) REVERT: Z 741 ASN cc_start: 0.7786 (m-40) cc_final: 0.7470 (m-40) REVERT: Z 762 ASP cc_start: 0.7280 (t0) cc_final: 0.7020 (t0) REVERT: Z 768 ARG cc_start: 0.8353 (ttp-110) cc_final: 0.7809 (ttp80) REVERT: Z 787 MET cc_start: 0.6073 (mtt) cc_final: 0.5605 (mtm) REVERT: Z 837 SER cc_start: 0.8088 (m) cc_final: 0.7704 (p) REVERT: Z 840 ASN cc_start: 0.7952 (m110) cc_final: 0.7687 (m110) REVERT: Z 845 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7079 (mm-30) REVERT: Z 853 MET cc_start: 0.8434 (mmt) cc_final: 0.8169 (tpp) REVERT: Z 857 LEU cc_start: 0.8433 (mp) cc_final: 0.8221 (mm) REVERT: Z 887 THR cc_start: 0.8734 (m) cc_final: 0.8521 (t) REVERT: Z 948 PHE cc_start: 0.8428 (t80) cc_final: 0.8218 (t80) REVERT: Z 968 ASP cc_start: 0.7735 (m-30) cc_final: 0.7488 (m-30) REVERT: Z 1002 LEU cc_start: 0.8747 (tp) cc_final: 0.8464 (mt) REVERT: Z 1085 ARG cc_start: 0.8038 (ttp-110) cc_final: 0.7768 (mtm110) REVERT: Z 1106 ASP cc_start: 0.8073 (t0) cc_final: 0.7833 (t0) REVERT: Z 1120 ASP cc_start: 0.8223 (t0) cc_final: 0.7931 (t70) REVERT: Z 1131 GLU cc_start: 0.7868 (tp30) cc_final: 0.7560 (tp30) REVERT: Z 1216 TYR cc_start: 0.6446 (t80) cc_final: 0.6177 (t80) REVERT: A 245 ASP cc_start: 0.8047 (t0) cc_final: 0.7552 (t0) REVERT: A 274 LYS cc_start: 0.8465 (ttmm) cc_final: 0.8099 (mtpp) REVERT: A 287 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7460 (mm-30) REVERT: A 291 SER cc_start: 0.8783 (t) cc_final: 0.8469 (m) REVERT: A 344 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7541 (mt-10) REVERT: A 577 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7328 (mm-30) REVERT: A 649 ASP cc_start: 0.8054 (m-30) cc_final: 0.7821 (m-30) REVERT: A 659 GLN cc_start: 0.8073 (tt0) cc_final: 0.7864 (tt0) REVERT: A 676 GLU cc_start: 0.7635 (tt0) cc_final: 0.7399 (tm-30) REVERT: A 703 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7632 (mt-10) REVERT: A 717 ASN cc_start: 0.8422 (m-40) cc_final: 0.8194 (m110) REVERT: A 744 THR cc_start: 0.8402 (p) cc_final: 0.8193 (t) REVERT: A 760 ASN cc_start: 0.7878 (t0) cc_final: 0.7662 (t0) REVERT: A 791 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7207 (mt-10) REVERT: A 795 MET cc_start: 0.7879 (mtm) cc_final: 0.7636 (mtm) REVERT: A 838 MET cc_start: 0.8521 (mtt) cc_final: 0.8170 (mtm) REVERT: A 899 ASP cc_start: 0.8191 (t0) cc_final: 0.7933 (t70) REVERT: A 902 LEU cc_start: 0.8614 (mm) cc_final: 0.8374 (mt) REVERT: A 907 LYS cc_start: 0.6334 (ttpp) cc_final: 0.5914 (tppp) REVERT: A 927 ASP cc_start: 0.8309 (p0) cc_final: 0.8020 (p0) REVERT: A 940 SER cc_start: 0.8664 (p) cc_final: 0.8435 (m) REVERT: A 947 ASP cc_start: 0.7799 (t0) cc_final: 0.7508 (t0) REVERT: B 62 SER cc_start: 0.8621 (m) cc_final: 0.8407 (p) REVERT: B 70 LYS cc_start: 0.7789 (mmtt) cc_final: 0.7542 (mmtt) REVERT: B 90 LYS cc_start: 0.8416 (tptp) cc_final: 0.8124 (mtpp) REVERT: B 102 LYS cc_start: 0.8318 (mttm) cc_final: 0.8103 (mtpp) REVERT: B 114 ILE cc_start: 0.8720 (pt) cc_final: 0.8446 (pp) REVERT: B 135 VAL cc_start: 0.8824 (t) cc_final: 0.8533 (p) REVERT: B 144 GLU cc_start: 0.7970 (tm-30) cc_final: 0.7679 (tm-30) REVERT: B 208 GLU cc_start: 0.8065 (tt0) cc_final: 0.7848 (tt0) REVERT: B 209 ASP cc_start: 0.8112 (p0) cc_final: 0.7796 (p0) REVERT: B 248 SER cc_start: 0.8563 (p) cc_final: 0.8354 (m) REVERT: B 282 TYR cc_start: 0.8564 (t80) cc_final: 0.8289 (t80) REVERT: B 285 ARG cc_start: 0.8148 (mmm160) cc_final: 0.7885 (mmp-170) REVERT: B 400 ILE cc_start: 0.8342 (mm) cc_final: 0.8072 (mt) REVERT: B 470 ASN cc_start: 0.7721 (m-40) cc_final: 0.7470 (m-40) REVERT: B 472 MET cc_start: 0.8472 (tpp) cc_final: 0.8269 (tpt) REVERT: B 534 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7693 (mm-30) REVERT: B 556 ARG cc_start: 0.7999 (mtm-85) cc_final: 0.7757 (ptp-110) REVERT: B 609 LYS cc_start: 0.8759 (tppt) cc_final: 0.8388 (mttm) REVERT: B 659 GLN cc_start: 0.7965 (tt0) cc_final: 0.7759 (pt0) REVERT: B 660 ILE cc_start: 0.8783 (pt) cc_final: 0.8579 (mt) REVERT: B 661 ASN cc_start: 0.7929 (m-40) cc_final: 0.7663 (m110) REVERT: B 715 ASN cc_start: 0.8237 (m-40) cc_final: 0.7997 (m-40) REVERT: B 860 TYR cc_start: 0.8443 (p90) cc_final: 0.8208 (p90) REVERT: B 866 ASP cc_start: 0.8257 (t0) cc_final: 0.8036 (t0) REVERT: B 900 LYS cc_start: 0.8086 (mmtm) cc_final: 0.7748 (mtpp) REVERT: B 901 LYS cc_start: 0.8066 (mttt) cc_final: 0.7758 (mttm) REVERT: B 904 TYR cc_start: 0.8381 (m-10) cc_final: 0.7928 (m-80) REVERT: B 911 SER cc_start: 0.8655 (t) cc_final: 0.8424 (p) REVERT: B 930 ARG cc_start: 0.8233 (mtp85) cc_final: 0.8028 (ttm110) REVERT: A1 194 VAL cc_start: 0.8797 (p) cc_final: 0.8570 (m) REVERT: A1 250 TYR cc_start: 0.8677 (p90) cc_final: 0.8377 (p90) REVERT: A1 268 SER cc_start: 0.8610 (t) cc_final: 0.8334 (p) REVERT: A1 282 TYR cc_start: 0.8879 (t80) cc_final: 0.8345 (t80) REVERT: A1 294 LYS cc_start: 0.8729 (mttm) cc_final: 0.8467 (mttm) REVERT: A1 339 ASP cc_start: 0.8445 (m-30) cc_final: 0.8108 (m-30) REVERT: A1 343 ARG cc_start: 0.8207 (ttm110) cc_final: 0.7993 (ttp80) REVERT: A1 362 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7775 (mt-10) REVERT: A1 508 THR cc_start: 0.7669 (m) cc_final: 0.7449 (m) REVERT: A1 542 ASP cc_start: 0.8246 (m-30) cc_final: 0.7991 (m-30) REVERT: A1 566 LEU cc_start: 0.8762 (mt) cc_final: 0.8514 (mm) REVERT: A1 607 ARG cc_start: 0.8419 (ttp-170) cc_final: 0.8193 (ttp-170) REVERT: A1 624 TYR cc_start: 0.8584 (m-80) cc_final: 0.7868 (m-80) REVERT: A1 663 ASP cc_start: 0.7462 (m-30) cc_final: 0.7065 (m-30) REVERT: A1 676 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7545 (tm-30) REVERT: A1 703 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7371 (mm-30) REVERT: A1 704 ARG cc_start: 0.8486 (tpp-160) cc_final: 0.8198 (ttm-80) REVERT: A1 732 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7186 (mm-30) REVERT: A1 734 MET cc_start: 0.8643 (ttm) cc_final: 0.8423 (ttt) REVERT: A1 736 LYS cc_start: 0.8285 (mtmm) cc_final: 0.7870 (mtmm) REVERT: A1 866 ASP cc_start: 0.8191 (t70) cc_final: 0.7949 (t0) REVERT: A1 904 TYR cc_start: 0.8767 (m-10) cc_final: 0.8535 (m-80) REVERT: A1 913 ARG cc_start: 0.7986 (mtp180) cc_final: 0.7757 (mtm180) REVERT: A1 946 LYS cc_start: 0.8397 (mtmt) cc_final: 0.8196 (mtmt) REVERT: B1 105 GLU cc_start: 0.7829 (tt0) cc_final: 0.7618 (tt0) REVERT: B1 109 PHE cc_start: 0.8218 (p90) cc_final: 0.7990 (p90) REVERT: B1 129 SER cc_start: 0.8944 (t) cc_final: 0.8702 (m) REVERT: B1 189 ILE cc_start: 0.8809 (mp) cc_final: 0.8539 (mp) REVERT: B1 194 VAL cc_start: 0.8734 (t) cc_final: 0.8348 (p) REVERT: B1 235 LYS cc_start: 0.8512 (tttt) cc_final: 0.8277 (ttpp) REVERT: B1 255 SER cc_start: 0.8509 (t) cc_final: 0.8298 (t) REVERT: B1 285 ARG cc_start: 0.7911 (mmm-85) cc_final: 0.7696 (mpt180) REVERT: B1 337 LYS cc_start: 0.8762 (mtpp) cc_final: 0.8550 (mtpp) REVERT: B1 357 ARG cc_start: 0.8276 (mtp85) cc_final: 0.8007 (mtt-85) REVERT: B1 396 LEU cc_start: 0.8783 (tp) cc_final: 0.8560 (tt) REVERT: B1 545 VAL cc_start: 0.8406 (m) cc_final: 0.8201 (t) REVERT: B1 556 ARG cc_start: 0.8089 (mtm-85) cc_final: 0.7860 (ptp-110) REVERT: B1 569 LYS cc_start: 0.8538 (mttp) cc_final: 0.8203 (mttp) REVERT: B1 664 ASP cc_start: 0.7520 (t0) cc_final: 0.7211 (t0) REVERT: B1 686 ARG cc_start: 0.8280 (ttm110) cc_final: 0.7992 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8472 (t0) cc_final: 0.8195 (t0) REVERT: B1 754 ASP cc_start: 0.7873 (t70) cc_final: 0.7557 (t70) REVERT: B1 778 ARG cc_start: 0.8361 (mmp80) cc_final: 0.8050 (mpp-170) REVERT: B1 801 VAL cc_start: 0.8544 (m) cc_final: 0.8274 (p) REVERT: B1 811 ASP cc_start: 0.7980 (m-30) cc_final: 0.7778 (m-30) REVERT: B1 818 LEU cc_start: 0.8697 (mm) cc_final: 0.8406 (mt) REVERT: B1 840 ASP cc_start: 0.7311 (p0) cc_final: 0.7080 (p0) REVERT: B1 859 SER cc_start: 0.8516 (t) cc_final: 0.8177 (p) REVERT: B1 900 LYS cc_start: 0.7972 (mttm) cc_final: 0.7678 (ttmm) REVERT: B1 906 SER cc_start: 0.8759 (m) cc_final: 0.8487 (t) REVERT: A2 277 ASN cc_start: 0.8785 (m-40) cc_final: 0.8554 (m-40) REVERT: A2 287 GLU cc_start: 0.7734 (tp30) cc_final: 0.7390 (tp30) REVERT: A2 461 ILE cc_start: 0.8770 (mm) cc_final: 0.8445 (tp) REVERT: A2 512 ILE cc_start: 0.8240 (mm) cc_final: 0.7996 (mm) REVERT: A2 528 GLN cc_start: 0.8518 (tp40) cc_final: 0.8298 (tp40) REVERT: A2 534 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7836 (mm-30) REVERT: A2 556 ARG cc_start: 0.8017 (ptp-110) cc_final: 0.7639 (mtp-110) REVERT: A2 569 LYS cc_start: 0.8764 (ptpt) cc_final: 0.8474 (ptpp) REVERT: A2 573 ASP cc_start: 0.7996 (t0) cc_final: 0.7702 (t0) REVERT: A2 576 GLU cc_start: 0.7543 (pm20) cc_final: 0.7297 (pm20) REVERT: A2 586 ARG cc_start: 0.8396 (mtp85) cc_final: 0.8038 (mtt-85) REVERT: A2 635 SER cc_start: 0.8873 (t) cc_final: 0.8662 (m) REVERT: A2 639 ILE cc_start: 0.8586 (pt) cc_final: 0.8328 (pp) REVERT: A2 648 GLN cc_start: 0.8269 (mt0) cc_final: 0.7846 (pt0) REVERT: A2 652 SER cc_start: 0.8796 (p) cc_final: 0.8444 (m) REVERT: A2 661 ASN cc_start: 0.8447 (p0) cc_final: 0.8160 (p0) REVERT: A2 672 LYS cc_start: 0.8591 (mmmt) cc_final: 0.8387 (mtmt) REVERT: A2 673 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7639 (mt-10) REVERT: A2 744 THR cc_start: 0.8434 (m) cc_final: 0.8208 (t) REVERT: A2 801 VAL cc_start: 0.8551 (p) cc_final: 0.8350 (m) REVERT: A2 823 MET cc_start: 0.9041 (mmm) cc_final: 0.8783 (mmt) REVERT: A2 842 ASP cc_start: 0.8138 (p0) cc_final: 0.7825 (p0) REVERT: A2 907 LYS cc_start: 0.7056 (mtmt) cc_final: 0.6176 (mmmt) REVERT: B2 23 GLN cc_start: 0.8489 (mm-40) cc_final: 0.8144 (mm-40) REVERT: B2 33 THR cc_start: 0.8307 (m) cc_final: 0.8076 (p) REVERT: B2 54 ILE cc_start: 0.8598 (mt) cc_final: 0.8360 (mt) REVERT: B2 66 ASP cc_start: 0.8430 (p0) cc_final: 0.8183 (p0) REVERT: B2 78 ASP cc_start: 0.8358 (t0) cc_final: 0.8109 (t0) REVERT: B2 82 LYS cc_start: 0.8363 (mtmm) cc_final: 0.8136 (mttp) REVERT: B2 94 GLU cc_start: 0.7794 (mm-30) cc_final: 0.6907 (mm-30) REVERT: B2 97 LYS cc_start: 0.8271 (mmtm) cc_final: 0.8001 (mmtm) REVERT: B2 102 LYS cc_start: 0.8415 (mtpt) cc_final: 0.8215 (mtpt) REVERT: B2 153 ASP cc_start: 0.8247 (m-30) cc_final: 0.7981 (m-30) REVERT: B2 154 MET cc_start: 0.8624 (tpp) cc_final: 0.8401 (mmp) REVERT: B2 234 ASN cc_start: 0.8302 (t0) cc_final: 0.8017 (t0) REVERT: B2 235 LYS cc_start: 0.8281 (tttt) cc_final: 0.8080 (tttt) REVERT: B2 249 ASN cc_start: 0.8716 (m-40) cc_final: 0.8502 (m-40) REVERT: B2 270 ARG cc_start: 0.7933 (tpp80) cc_final: 0.7732 (tpp80) REVERT: B2 274 LYS cc_start: 0.8530 (mttp) cc_final: 0.8269 (mttp) REVERT: B2 319 MET cc_start: 0.8359 (tpp) cc_final: 0.8125 (tpp) REVERT: B2 377 LEU cc_start: 0.8729 (mt) cc_final: 0.8435 (mp) REVERT: B2 382 ASP cc_start: 0.7850 (t70) cc_final: 0.7649 (t0) REVERT: B2 460 ARG cc_start: 0.7884 (mtm-85) cc_final: 0.7495 (mtm180) REVERT: B2 507 ASN cc_start: 0.8372 (t0) cc_final: 0.7978 (t0) REVERT: B2 569 LYS cc_start: 0.8910 (mtmm) cc_final: 0.8664 (mtmm) REVERT: B2 604 ARG cc_start: 0.8437 (ttm-80) cc_final: 0.8209 (ttp-170) REVERT: B2 608 ASP cc_start: 0.8047 (m-30) cc_final: 0.7791 (m-30) REVERT: B2 664 ASP cc_start: 0.8155 (t70) cc_final: 0.7872 (t70) REVERT: B2 691 SER cc_start: 0.9095 (t) cc_final: 0.8708 (m) REVERT: B2 712 HIS cc_start: 0.8830 (t70) cc_final: 0.8583 (t-170) REVERT: B2 726 ASP cc_start: 0.7843 (m-30) cc_final: 0.7449 (m-30) REVERT: B2 754 ASP cc_start: 0.8103 (t70) cc_final: 0.7799 (t0) REVERT: B2 817 SER cc_start: 0.8910 (t) cc_final: 0.8648 (p) REVERT: B2 820 ARG cc_start: 0.8115 (ptm160) cc_final: 0.7813 (ptp-110) REVERT: B2 821 THR cc_start: 0.8796 (p) cc_final: 0.8557 (t) REVERT: B2 880 ASP cc_start: 0.6896 (p0) cc_final: 0.6672 (p0) REVERT: B2 896 ASN cc_start: 0.8115 (m-40) cc_final: 0.7645 (m-40) REVERT: B2 904 TYR cc_start: 0.8530 (m-10) cc_final: 0.8243 (m-10) REVERT: B2 943 VAL cc_start: 0.8797 (OUTLIER) cc_final: 0.8530 (m) REVERT: A3 195 LEU cc_start: 0.8539 (tp) cc_final: 0.8318 (tt) REVERT: A3 319 MET cc_start: 0.8816 (tpp) cc_final: 0.8588 (tpt) REVERT: A3 488 SER cc_start: 0.8722 (m) cc_final: 0.8336 (t) REVERT: A3 581 GLN cc_start: 0.8793 (tt0) cc_final: 0.8581 (tt0) REVERT: A3 661 ASN cc_start: 0.8552 (t0) cc_final: 0.8343 (t0) REVERT: A3 663 ASP cc_start: 0.7733 (t0) cc_final: 0.7443 (t0) REVERT: A3 691 SER cc_start: 0.8794 (t) cc_final: 0.8531 (m) REVERT: A3 704 ARG cc_start: 0.8420 (mtm-85) cc_final: 0.7920 (mtt180) REVERT: A3 718 LYS cc_start: 0.8689 (mtpp) cc_final: 0.8355 (mttp) REVERT: A3 743 THR cc_start: 0.8860 (m) cc_final: 0.8556 (p) REVERT: A3 895 GLU cc_start: 0.7581 (tt0) cc_final: 0.7273 (tt0) REVERT: A3 896 ASN cc_start: 0.7743 (t0) cc_final: 0.7424 (t0) REVERT: A3 904 TYR cc_start: 0.8606 (m-10) cc_final: 0.8379 (m-80) REVERT: A3 908 MET cc_start: 0.8189 (mtp) cc_final: 0.7979 (mtt) REVERT: A3 923 LEU cc_start: 0.8593 (tp) cc_final: 0.8346 (tt) REVERT: A3 941 SER cc_start: 0.8675 (p) cc_final: 0.8473 (m) REVERT: B3 30 GLN cc_start: 0.8529 (mt0) cc_final: 0.8243 (mt0) REVERT: B3 33 THR cc_start: 0.8513 (m) cc_final: 0.8312 (p) REVERT: B3 38 LEU cc_start: 0.8655 (mt) cc_final: 0.8454 (mp) REVERT: B3 57 ASP cc_start: 0.8158 (t0) cc_final: 0.7945 (t0) REVERT: B3 61 SER cc_start: 0.8694 (p) cc_final: 0.8419 (p) REVERT: B3 102 LYS cc_start: 0.8081 (mmtp) cc_final: 0.7772 (mttp) REVERT: B3 107 SER cc_start: 0.8732 (p) cc_final: 0.8512 (m) REVERT: B3 113 THR cc_start: 0.8685 (m) cc_final: 0.8366 (p) REVERT: B3 114 ILE cc_start: 0.8938 (pt) cc_final: 0.8648 (pt) REVERT: B3 122 ASP cc_start: 0.8085 (m-30) cc_final: 0.7733 (m-30) REVERT: B3 152 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7722 (mm-30) REVERT: B3 274 LYS cc_start: 0.8201 (mttt) cc_final: 0.7976 (mttm) REVERT: B3 337 LYS cc_start: 0.8820 (mtpp) cc_final: 0.8567 (mtmm) REVERT: B3 345 ILE cc_start: 0.8416 (mt) cc_final: 0.8148 (mm) REVERT: B3 571 VAL cc_start: 0.8493 (t) cc_final: 0.8240 (m) REVERT: B3 580 ASN cc_start: 0.8718 (m110) cc_final: 0.8395 (m-40) REVERT: B3 637 ARG cc_start: 0.7929 (mtm110) cc_final: 0.7683 (mtm110) REVERT: B3 649 ASP cc_start: 0.7943 (m-30) cc_final: 0.7636 (m-30) REVERT: B3 754 ASP cc_start: 0.7880 (t70) cc_final: 0.7665 (t0) REVERT: B3 898 ASN cc_start: 0.8194 (m-40) cc_final: 0.7951 (m110) REVERT: B3 900 LYS cc_start: 0.8226 (mptt) cc_final: 0.7770 (mptt) REVERT: B3 901 LYS cc_start: 0.8385 (mtmt) cc_final: 0.8169 (mttm) REVERT: B3 943 VAL cc_start: 0.8726 (p) cc_final: 0.8483 (m) REVERT: B3 946 LYS cc_start: 0.8112 (mtmm) cc_final: 0.7889 (mtmm) REVERT: A4 183 LEU cc_start: 0.8641 (mt) cc_final: 0.8386 (mt) REVERT: A4 185 LYS cc_start: 0.8672 (mmtp) cc_final: 0.8428 (mttp) REVERT: A4 219 ILE cc_start: 0.8079 (mm) cc_final: 0.7760 (mm) REVERT: A4 234 ASN cc_start: 0.8351 (m-40) cc_final: 0.8085 (m-40) REVERT: A4 245 ASP cc_start: 0.7874 (t0) cc_final: 0.7580 (t0) REVERT: A4 257 ILE cc_start: 0.8010 (mm) cc_final: 0.7795 (mm) REVERT: A4 270 ARG cc_start: 0.8127 (mmt180) cc_final: 0.7857 (mmt180) REVERT: A4 316 SER cc_start: 0.8218 (t) cc_final: 0.7893 (p) REVERT: A4 339 ASP cc_start: 0.8303 (m-30) cc_final: 0.8048 (m-30) REVERT: A4 343 ARG cc_start: 0.8090 (ttm-80) cc_final: 0.7864 (ttm-80) REVERT: A4 372 LEU cc_start: 0.8523 (mp) cc_final: 0.8304 (mt) REVERT: A4 586 ARG cc_start: 0.7909 (mtt-85) cc_final: 0.7680 (ptp90) REVERT: A4 589 ASN cc_start: 0.7637 (t0) cc_final: 0.7206 (t0) REVERT: A4 615 ARG cc_start: 0.8497 (ttp-110) cc_final: 0.8194 (ttp80) REVERT: A4 646 ASN cc_start: 0.8083 (m-40) cc_final: 0.7842 (m110) REVERT: A4 663 ASP cc_start: 0.7689 (t0) cc_final: 0.7477 (t0) REVERT: A4 676 GLU cc_start: 0.7730 (tt0) cc_final: 0.7515 (tt0) REVERT: A4 695 VAL cc_start: 0.8279 (t) cc_final: 0.7984 (m) REVERT: A4 716 LEU cc_start: 0.8291 (tt) cc_final: 0.8040 (tt) REVERT: A4 717 ASN cc_start: 0.8239 (m-40) cc_final: 0.7970 (m-40) REVERT: A4 751 ASN cc_start: 0.8320 (m-40) cc_final: 0.8084 (m110) REVERT: A4 790 ASN cc_start: 0.8123 (m-40) cc_final: 0.7905 (m-40) REVERT: A4 791 GLU cc_start: 0.7772 (pt0) cc_final: 0.7571 (pt0) REVERT: A4 831 SER cc_start: 0.8351 (m) cc_final: 0.8142 (p) REVERT: A4 839 GLU cc_start: 0.7460 (mp0) cc_final: 0.6560 (mp0) REVERT: A4 859 SER cc_start: 0.8551 (t) cc_final: 0.8198 (p) REVERT: A4 872 LYS cc_start: 0.8567 (ttpt) cc_final: 0.8286 (tttt) REVERT: A4 876 LEU cc_start: 0.8420 (pp) cc_final: 0.8159 (pt) REVERT: A4 880 ASP cc_start: 0.7943 (m-30) cc_final: 0.7647 (m-30) REVERT: A4 897 ARG cc_start: 0.7529 (tpp80) cc_final: 0.7227 (tpp80) REVERT: A4 899 ASP cc_start: 0.8128 (t0) cc_final: 0.7682 (t0) REVERT: A4 904 TYR cc_start: 0.8309 (m-10) cc_final: 0.8074 (m-80) REVERT: A4 923 LEU cc_start: 0.8213 (tp) cc_final: 0.7974 (tt) REVERT: A4 946 LYS cc_start: 0.7970 (mttt) cc_final: 0.7766 (mttt) REVERT: A4 947 ASP cc_start: 0.7701 (t70) cc_final: 0.7411 (t70) REVERT: B4 22 THR cc_start: 0.8457 (m) cc_final: 0.8224 (p) REVERT: B4 53 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7297 (mt-10) REVERT: B4 63 LYS cc_start: 0.4575 (mmtt) cc_final: 0.3513 (ptmm) REVERT: B4 70 LYS cc_start: 0.8389 (ptpt) cc_final: 0.8047 (ptmm) REVERT: B4 102 LYS cc_start: 0.8331 (mtpp) cc_final: 0.8110 (mtpp) REVERT: B4 146 GLN cc_start: 0.7945 (mm-40) cc_final: 0.7426 (mp10) REVERT: B4 194 VAL cc_start: 0.8657 (t) cc_final: 0.8328 (p) REVERT: B4 198 SER cc_start: 0.8579 (t) cc_final: 0.8162 (t) REVERT: B4 234 ASN cc_start: 0.8395 (t0) cc_final: 0.8146 (t0) REVERT: B4 249 ASN cc_start: 0.8513 (m-40) cc_final: 0.8218 (m110) REVERT: B4 252 THR cc_start: 0.8547 (m) cc_final: 0.8293 (t) REVERT: B4 337 LYS cc_start: 0.8621 (mttt) cc_final: 0.8393 (mtpp) REVERT: B4 348 THR cc_start: 0.8704 (p) cc_final: 0.8414 (t) REVERT: B4 354 ARG cc_start: 0.8133 (ttp80) cc_final: 0.7761 (ttp-170) REVERT: B4 459 PHE cc_start: 0.8698 (m-10) cc_final: 0.8279 (m-80) REVERT: B4 473 ASP cc_start: 0.8126 (m-30) cc_final: 0.7925 (m-30) REVERT: B4 513 VAL cc_start: 0.8772 (m) cc_final: 0.8387 (p) REVERT: B4 536 TYR cc_start: 0.8770 (m-80) cc_final: 0.8475 (m-80) REVERT: B4 566 LEU cc_start: 0.8742 (mt) cc_final: 0.8507 (mt) REVERT: B4 569 LYS cc_start: 0.8570 (ttmm) cc_final: 0.8309 (mtmm) REVERT: B4 649 ASP cc_start: 0.8316 (m-30) cc_final: 0.8106 (m-30) REVERT: B4 664 ASP cc_start: 0.7674 (t70) cc_final: 0.7472 (t0) REVERT: B4 673 GLU cc_start: 0.7972 (tp30) cc_final: 0.7682 (tp30) REVERT: B4 689 SER cc_start: 0.8857 (m) cc_final: 0.8621 (t) REVERT: B4 827 VAL cc_start: 0.8557 (m) cc_final: 0.8342 (t) REVERT: B4 832 TYR cc_start: 0.8814 (t80) cc_final: 0.8508 (t80) REVERT: B4 843 ASP cc_start: 0.7449 (p0) cc_final: 0.7200 (p0) REVERT: B4 863 MET cc_start: 0.7920 (mtt) cc_final: 0.7716 (mtt) REVERT: B4 875 ILE cc_start: 0.8751 (pt) cc_final: 0.8322 (mt) REVERT: B4 943 VAL cc_start: 0.8783 (p) cc_final: 0.8536 (m) REVERT: B4 945 ILE cc_start: 0.8790 (mm) cc_final: 0.8567 (mp) outliers start: 33 outliers final: 9 residues processed: 3029 average time/residue: 1.4806 time to fit residues: 5997.1286 Evaluate side-chains 2618 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2608 time to evaluate : 6.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 779 ILE Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 660 ILE Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A1 residue 238 ILE Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 943 VAL Chi-restraints excluded: chain B3 residue 542 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 812 optimal weight: 7.9990 chunk 729 optimal weight: 5.9990 chunk 404 optimal weight: 10.0000 chunk 249 optimal weight: 0.8980 chunk 491 optimal weight: 10.0000 chunk 389 optimal weight: 8.9990 chunk 754 optimal weight: 2.9990 chunk 291 optimal weight: 6.9990 chunk 458 optimal weight: 5.9990 chunk 561 optimal weight: 6.9990 chunk 873 optimal weight: 6.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 28 GLN Z 48 GLN Z 113 GLN Z 136 ASN Z 308 ASN Z 540 ASN Z 721 GLN ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z1111 ASN Z1135 ASN Z1205 ASN A 223 ASN A 442 ASN A 661 ASN A 833 ASN B 44 ASN B 128 GLN B 181 HIS B 197 GLN B 352 GLN B 527 ASN B 562 ASN B 773 ASN B 909 ASN ** A1 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 374 GLN A1 429 GLN A1 562 ASN ** A1 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 589 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 644 ASN A1 651 HIS A1 659 GLN A1 661 ASN ** B1 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 181 HIS B1 197 GLN B1 234 ASN B1 630 ASN B1 857 ASN B1 898 ASN A2 249 ASN A2 384 ASN A2 430 HIS A2 514 ASN A2 644 ASN A2 790 ASN B2 21 GLN B2 117 ASN B2 528 GLN B2 553 GLN B2 559 ASN B2 659 GLN B2 711 ASN B2 760 ASN B2 889 HIS ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 613 ASN A3 751 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 96 GLN B3 169 ASN B3 191 HIS B3 212 GLN B3 249 ASN B3 384 ASN B3 580 ASN B3 583 GLN B3 613 ASN B3 638 ASN B3 651 HIS B3 659 GLN B3 751 ASN B3 833 ASN B3 857 ASN B3 883 ASN B3 909 ASN A4 328 GLN A4 507 ASN A4 514 ASN A4 659 GLN A4 721 ASN A4 833 ASN B4 44 ASN B4 181 HIS B4 192 ASN B4 528 GLN B4 638 ASN B4 721 ASN Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8070 moved from start: 0.1964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 79089 Z= 0.353 Angle : 0.537 8.977 107324 Z= 0.287 Chirality : 0.044 0.181 12073 Planarity : 0.005 0.065 13915 Dihedral : 4.114 43.839 10723 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 4.65 % Allowed : 26.24 % Favored : 69.11 % 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: 1.08 (0.08), residues: 9642 helix: 1.70 (0.08), residues: 4306 sheet: 0.31 (0.17), residues: 945 loop : -0.11 (0.09), residues: 4391 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPA2 614 HIS 0.011 0.001 HIS Z 812 PHE 0.026 0.002 PHE Z 134 TYR 0.034 0.002 TYRB1 494 ARG 0.009 0.001 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3022 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 2622 time to evaluate : 6.597 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: Z 5 GLU cc_start: 0.7546 (mp0) cc_final: 0.7194 (mp0) REVERT: Z 23 ASP cc_start: 0.8126 (m-30) cc_final: 0.7867 (m-30) REVERT: Z 55 HIS cc_start: 0.7740 (t-90) cc_final: 0.7512 (t70) REVERT: Z 63 ASN cc_start: 0.7579 (t0) cc_final: 0.7144 (t0) REVERT: Z 79 GLU cc_start: 0.7980 (mp0) cc_final: 0.7667 (mp0) REVERT: Z 106 ILE cc_start: 0.8881 (tt) cc_final: 0.8509 (pt) REVERT: Z 112 LEU cc_start: 0.8512 (mt) cc_final: 0.8282 (mm) REVERT: Z 131 ASP cc_start: 0.7638 (m-30) cc_final: 0.7311 (m-30) REVERT: Z 155 GLU cc_start: 0.7198 (tp30) cc_final: 0.6731 (tp30) REVERT: Z 157 GLU cc_start: 0.7085 (mp0) cc_final: 0.6280 (mp0) REVERT: Z 178 GLU cc_start: 0.5862 (pp20) cc_final: 0.5267 (pm20) REVERT: Z 201 LYS cc_start: 0.8315 (mmtt) cc_final: 0.8077 (mmtt) REVERT: Z 291 ASN cc_start: 0.8018 (m-40) cc_final: 0.7756 (m110) REVERT: Z 331 SER cc_start: 0.8900 (t) cc_final: 0.8648 (p) REVERT: Z 346 LYS cc_start: 0.8388 (mttm) cc_final: 0.8178 (mttm) REVERT: Z 361 ASP cc_start: 0.7665 (p0) cc_final: 0.7455 (p0) REVERT: Z 365 GLU cc_start: 0.7762 (mp0) cc_final: 0.7292 (mp0) REVERT: Z 422 LYS cc_start: 0.8566 (mttm) cc_final: 0.8168 (mtpp) REVERT: Z 438 PHE cc_start: 0.8227 (t80) cc_final: 0.7842 (t80) REVERT: Z 449 TYR cc_start: 0.8331 (m-80) cc_final: 0.8098 (m-80) REVERT: Z 452 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7437 (mt-10) REVERT: Z 490 ARG cc_start: 0.7819 (mtm-85) cc_final: 0.7575 (tpp80) REVERT: Z 492 ARG cc_start: 0.8625 (ptp-110) cc_final: 0.8388 (ptp-170) REVERT: Z 496 GLU cc_start: 0.7651 (tm-30) cc_final: 0.6974 (tm-30) REVERT: Z 545 LYS cc_start: 0.8293 (mmtp) cc_final: 0.7742 (mmtp) REVERT: Z 548 ASP cc_start: 0.7791 (m-30) cc_final: 0.7342 (m-30) REVERT: Z 589 ARG cc_start: 0.8308 (mtm110) cc_final: 0.7872 (mtm180) REVERT: Z 590 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8632 (tp) REVERT: Z 618 ASP cc_start: 0.8376 (t0) cc_final: 0.8158 (t0) REVERT: Z 620 MET cc_start: 0.8996 (mmm) cc_final: 0.8765 (mmm) REVERT: Z 637 VAL cc_start: 0.8677 (OUTLIER) cc_final: 0.8303 (m) REVERT: Z 661 ARG cc_start: 0.8539 (mtt90) cc_final: 0.8079 (mtt-85) REVERT: Z 674 LEU cc_start: 0.8457 (mt) cc_final: 0.8240 (mp) REVERT: Z 693 MET cc_start: 0.8357 (tpp) cc_final: 0.7538 (mpp) REVERT: Z 709 GLU cc_start: 0.7193 (mp0) cc_final: 0.6540 (mp0) REVERT: Z 741 ASN cc_start: 0.7825 (m-40) cc_final: 0.7467 (m-40) REVERT: Z 759 VAL cc_start: 0.8383 (t) cc_final: 0.8055 (p) REVERT: Z 762 ASP cc_start: 0.7397 (t0) cc_final: 0.7124 (t70) REVERT: Z 768 ARG cc_start: 0.8495 (ttp-110) cc_final: 0.7982 (ttp80) REVERT: Z 774 PRO cc_start: 0.8646 (Cg_exo) cc_final: 0.8429 (Cg_endo) REVERT: Z 787 MET cc_start: 0.6157 (mtt) cc_final: 0.5663 (mtm) REVERT: Z 837 SER cc_start: 0.8051 (m) cc_final: 0.7721 (p) REVERT: Z 840 ASN cc_start: 0.7910 (m110) cc_final: 0.7629 (m110) REVERT: Z 853 MET cc_start: 0.8374 (mmt) cc_final: 0.8049 (tpp) REVERT: Z 857 LEU cc_start: 0.8563 (mp) cc_final: 0.8286 (mm) REVERT: Z 941 MET cc_start: 0.7905 (mmt) cc_final: 0.7672 (mmp) REVERT: Z 948 PHE cc_start: 0.8574 (t80) cc_final: 0.8362 (t80) REVERT: Z 960 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8584 (tp) REVERT: Z 1069 ARG cc_start: 0.8071 (mtp180) cc_final: 0.7710 (mtp180) REVERT: Z 1085 ARG cc_start: 0.8075 (ttp-110) cc_final: 0.7656 (mtm110) REVERT: Z 1106 ASP cc_start: 0.7993 (t0) cc_final: 0.7762 (t0) REVERT: Z 1120 ASP cc_start: 0.8431 (t0) cc_final: 0.8078 (t0) REVERT: Z 1131 GLU cc_start: 0.7934 (tp30) cc_final: 0.7578 (tp30) REVERT: Z 1160 ASP cc_start: 0.8375 (t0) cc_final: 0.8078 (OUTLIER) REVERT: Z 1186 LEU cc_start: 0.8878 (mm) cc_final: 0.8673 (mt) REVERT: Z 1216 TYR cc_start: 0.6733 (t80) cc_final: 0.6464 (t80) REVERT: a 134 GLU cc_start: 0.7810 (mt-10) cc_final: 0.7558 (mt-10) REVERT: A 240 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.8451 (mmtp) REVERT: A 245 ASP cc_start: 0.7974 (t0) cc_final: 0.7493 (t0) REVERT: A 260 ARG cc_start: 0.8938 (OUTLIER) cc_final: 0.8715 (mtm180) REVERT: A 274 LYS cc_start: 0.8429 (ttmm) cc_final: 0.8108 (mtpp) REVERT: A 287 GLU cc_start: 0.7765 (mm-30) cc_final: 0.7383 (mm-30) REVERT: A 344 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7717 (mt-10) REVERT: A 432 SER cc_start: 0.8414 (p) cc_final: 0.8108 (m) REVERT: A 437 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7863 (ptm160) REVERT: A 554 VAL cc_start: 0.9020 (p) cc_final: 0.8802 (m) REVERT: A 577 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7318 (mm-30) REVERT: A 659 GLN cc_start: 0.8224 (tt0) cc_final: 0.8005 (tt0) REVERT: A 676 GLU cc_start: 0.7722 (tt0) cc_final: 0.7439 (tm-30) REVERT: A 734 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8434 (ttm) REVERT: A 760 ASN cc_start: 0.7949 (t0) cc_final: 0.7704 (t0) REVERT: A 791 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7378 (mt-10) REVERT: A 795 MET cc_start: 0.8054 (mtp) cc_final: 0.7848 (mtm) REVERT: A 899 ASP cc_start: 0.8170 (t0) cc_final: 0.7882 (t70) REVERT: A 902 LEU cc_start: 0.8647 (mm) cc_final: 0.8394 (mt) REVERT: A 907 LYS cc_start: 0.6020 (ttpp) cc_final: 0.5440 (mmmm) REVERT: A 927 ASP cc_start: 0.8376 (p0) cc_final: 0.8148 (p0) REVERT: A 947 ASP cc_start: 0.7837 (t0) cc_final: 0.7518 (t0) REVERT: B 53 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7379 (mm-30) REVERT: B 62 SER cc_start: 0.8727 (m) cc_final: 0.8465 (p) REVERT: B 70 LYS cc_start: 0.7852 (mmtt) cc_final: 0.7587 (mmtt) REVERT: B 90 LYS cc_start: 0.8418 (tptp) cc_final: 0.8143 (mtpp) REVERT: B 94 GLU cc_start: 0.8115 (OUTLIER) cc_final: 0.7809 (mp0) REVERT: B 102 LYS cc_start: 0.8430 (mttm) cc_final: 0.8192 (mtpp) REVERT: B 116 ASN cc_start: 0.7996 (OUTLIER) cc_final: 0.7401 (p0) REVERT: B 119 ASP cc_start: 0.7678 (m-30) cc_final: 0.7158 (m-30) REVERT: B 144 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7703 (tm-30) REVERT: B 154 MET cc_start: 0.8621 (mmm) cc_final: 0.8359 (mmt) REVERT: B 268 SER cc_start: 0.8761 (p) cc_final: 0.8493 (t) REVERT: B 282 TYR cc_start: 0.8852 (t80) cc_final: 0.8448 (t80) REVERT: B 285 ARG cc_start: 0.8215 (mmm160) cc_final: 0.7956 (mmp-170) REVERT: B 362 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7938 (mt-10) REVERT: B 400 ILE cc_start: 0.8375 (mm) cc_final: 0.8106 (mt) REVERT: B 470 ASN cc_start: 0.7638 (m-40) cc_final: 0.7373 (m-40) REVERT: B 507 ASN cc_start: 0.8501 (t0) cc_final: 0.8077 (t0) REVERT: B 574 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.7515 (mtm-85) REVERT: B 603 LEU cc_start: 0.9002 (mt) cc_final: 0.8800 (mt) REVERT: B 604 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.8193 (ttp80) REVERT: B 609 LYS cc_start: 0.8626 (tppt) cc_final: 0.8347 (mttm) REVERT: B 660 ILE cc_start: 0.8825 (OUTLIER) cc_final: 0.8609 (mt) REVERT: B 727 LYS cc_start: 0.7960 (mtmm) cc_final: 0.7754 (mtpp) REVERT: B 793 MET cc_start: 0.8854 (ttt) cc_final: 0.8604 (ttt) REVERT: B 900 LYS cc_start: 0.8123 (mmtm) cc_final: 0.7811 (mtpp) REVERT: B 901 LYS cc_start: 0.8229 (mttt) cc_final: 0.7917 (mttm) REVERT: B 904 TYR cc_start: 0.8386 (m-10) cc_final: 0.8138 (m-80) REVERT: B 911 SER cc_start: 0.8773 (t) cc_final: 0.8381 (p) REVERT: B 912 TYR cc_start: 0.8755 (m-80) cc_final: 0.8494 (m-80) REVERT: B 930 ARG cc_start: 0.8310 (mtp85) cc_final: 0.8086 (ttm110) REVERT: A1 194 VAL cc_start: 0.8761 (p) cc_final: 0.8547 (m) REVERT: A1 268 SER cc_start: 0.8623 (t) cc_final: 0.8311 (p) REVERT: A1 294 LYS cc_start: 0.8710 (mttm) cc_final: 0.8506 (mttm) REVERT: A1 339 ASP cc_start: 0.8314 (m-30) cc_final: 0.7932 (m-30) REVERT: A1 395 LYS cc_start: 0.8919 (ttmm) cc_final: 0.8614 (ttmt) REVERT: A1 506 THR cc_start: 0.7805 (OUTLIER) cc_final: 0.7489 (m) REVERT: A1 508 THR cc_start: 0.7980 (m) cc_final: 0.7699 (m) REVERT: A1 542 ASP cc_start: 0.8283 (m-30) cc_final: 0.8063 (m-30) REVERT: A1 566 LEU cc_start: 0.8684 (mt) cc_final: 0.8454 (mm) REVERT: A1 672 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.8083 (mtpp) REVERT: A1 676 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7383 (tm-30) REVERT: A1 703 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7247 (mm-30) REVERT: A1 704 ARG cc_start: 0.8525 (tpp-160) cc_final: 0.8304 (ttm-80) REVERT: A1 840 ASP cc_start: 0.8063 (p0) cc_final: 0.7691 (p0) REVERT: A1 868 VAL cc_start: 0.8818 (OUTLIER) cc_final: 0.8555 (m) REVERT: A1 904 TYR cc_start: 0.8681 (m-10) cc_final: 0.8452 (m-80) REVERT: A1 907 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.8033 (mttp) REVERT: A1 911 SER cc_start: 0.8889 (p) cc_final: 0.8645 (t) REVERT: B1 48 ARG cc_start: 0.6620 (mtm180) cc_final: 0.6001 (mtm180) REVERT: B1 66 ASP cc_start: 0.8137 (t0) cc_final: 0.7909 (t0) REVERT: B1 90 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.8045 (tttp) REVERT: B1 105 GLU cc_start: 0.7967 (tt0) cc_final: 0.7723 (tt0) REVERT: B1 115 LYS cc_start: 0.8530 (mttt) cc_final: 0.8313 (mtmm) REVERT: B1 184 ILE cc_start: 0.8546 (pt) cc_final: 0.8326 (pt) REVERT: B1 194 VAL cc_start: 0.8863 (t) cc_final: 0.8538 (p) REVERT: B1 235 LYS cc_start: 0.8582 (tttt) cc_final: 0.8274 (ttpp) REVERT: B1 255 SER cc_start: 0.8474 (t) cc_final: 0.8268 (t) REVERT: B1 357 ARG cc_start: 0.8351 (mtp85) cc_final: 0.8100 (mtt-85) REVERT: B1 433 MET cc_start: 0.6717 (tmt) cc_final: 0.6463 (tmt) REVERT: B1 434 LEU cc_start: 0.6476 (OUTLIER) cc_final: 0.6181 (mm) REVERT: B1 463 MET cc_start: 0.8936 (mtp) cc_final: 0.8677 (mtt) REVERT: B1 480 MET cc_start: 0.8685 (ttp) cc_final: 0.8400 (ttm) REVERT: B1 544 SER cc_start: 0.8179 (p) cc_final: 0.7923 (p) REVERT: B1 569 LYS cc_start: 0.8650 (mttp) cc_final: 0.8324 (mttp) REVERT: B1 664 ASP cc_start: 0.7568 (t0) cc_final: 0.7223 (t0) REVERT: B1 686 ARG cc_start: 0.8197 (ttm110) cc_final: 0.7898 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8069 (t0) cc_final: 0.7786 (t0) REVERT: B1 740 ILE cc_start: 0.8455 (OUTLIER) cc_final: 0.8056 (mp) REVERT: B1 754 ASP cc_start: 0.7977 (t70) cc_final: 0.7688 (t70) REVERT: B1 778 ARG cc_start: 0.8492 (mmp80) cc_final: 0.8156 (mmp80) REVERT: B1 811 ASP cc_start: 0.8013 (m-30) cc_final: 0.7795 (m-30) REVERT: B1 818 LEU cc_start: 0.8902 (mm) cc_final: 0.8635 (mt) REVERT: B1 820 ARG cc_start: 0.7853 (ttm170) cc_final: 0.7560 (ttm-80) REVERT: B1 859 SER cc_start: 0.8522 (t) cc_final: 0.8191 (p) REVERT: B1 871 LEU cc_start: 0.8813 (mm) cc_final: 0.8576 (mt) REVERT: B1 876 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8660 (tt) REVERT: B1 906 SER cc_start: 0.8779 (m) cc_final: 0.8506 (t) REVERT: B1 943 VAL cc_start: 0.8773 (OUTLIER) cc_final: 0.8475 (m) REVERT: B1 946 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8230 (mtmt) REVERT: A2 287 GLU cc_start: 0.7635 (tp30) cc_final: 0.7391 (tp30) REVERT: A2 412 SER cc_start: 0.8514 (t) cc_final: 0.8311 (m) REVERT: A2 512 ILE cc_start: 0.8457 (mm) cc_final: 0.8198 (mm) REVERT: A2 534 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7878 (mm-30) REVERT: A2 545 VAL cc_start: 0.8755 (OUTLIER) cc_final: 0.8511 (m) REVERT: A2 569 LYS cc_start: 0.8816 (ptpt) cc_final: 0.8527 (ptmm) REVERT: A2 574 ARG cc_start: 0.7843 (ttm110) cc_final: 0.7471 (mmm-85) REVERT: A2 586 ARG cc_start: 0.8351 (mtp85) cc_final: 0.8002 (mtt-85) REVERT: A2 635 SER cc_start: 0.8946 (t) cc_final: 0.8607 (t) REVERT: A2 652 SER cc_start: 0.8720 (p) cc_final: 0.8407 (m) REVERT: A2 661 ASN cc_start: 0.8498 (p0) cc_final: 0.8202 (p0) REVERT: A2 673 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7609 (mt-10) REVERT: A2 801 VAL cc_start: 0.8684 (OUTLIER) cc_final: 0.8444 (m) REVERT: A2 823 MET cc_start: 0.8992 (mmm) cc_final: 0.8743 (mmt) REVERT: A2 859 SER cc_start: 0.8489 (p) cc_final: 0.8271 (t) REVERT: A2 907 LYS cc_start: 0.6504 (mtmt) cc_final: 0.5623 (mmmt) REVERT: A2 947 ASP cc_start: 0.8077 (t0) cc_final: 0.7707 (t0) REVERT: B2 33 THR cc_start: 0.8181 (m) cc_final: 0.7797 (p) REVERT: B2 54 ILE cc_start: 0.8733 (mt) cc_final: 0.8480 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6831 (OUTLIER) cc_final: 0.5518 (ptmm) REVERT: B2 78 ASP cc_start: 0.8352 (t0) cc_final: 0.8082 (t0) REVERT: B2 82 LYS cc_start: 0.8494 (mtmm) cc_final: 0.8234 (mttp) REVERT: B2 94 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7068 (mm-30) REVERT: B2 97 LYS cc_start: 0.8295 (mmtm) cc_final: 0.8027 (mmtm) REVERT: B2 102 LYS cc_start: 0.8508 (mtpt) cc_final: 0.8236 (mtpt) REVERT: B2 154 MET cc_start: 0.8391 (tpp) cc_final: 0.8153 (mmp) REVERT: B2 249 ASN cc_start: 0.8775 (m-40) cc_final: 0.8567 (m-40) REVERT: B2 319 MET cc_start: 0.8180 (tpp) cc_final: 0.7975 (tpp) REVERT: B2 360 GLU cc_start: 0.6898 (tm-30) cc_final: 0.6412 (tm-30) REVERT: B2 397 MET cc_start: 0.8987 (mmp) cc_final: 0.8740 (mmm) REVERT: B2 460 ARG cc_start: 0.8139 (mtm-85) cc_final: 0.7793 (mtm180) REVERT: B2 507 ASN cc_start: 0.8539 (t0) cc_final: 0.8136 (t0) REVERT: B2 526 ARG cc_start: 0.8694 (mtm-85) cc_final: 0.8338 (mtt180) REVERT: B2 534 GLU cc_start: 0.7786 (mp0) cc_final: 0.7437 (mt-10) REVERT: B2 569 LYS cc_start: 0.8954 (mtmm) cc_final: 0.8655 (mtmm) REVERT: B2 604 ARG cc_start: 0.8339 (ttm-80) cc_final: 0.8040 (ttm-80) REVERT: B2 608 ASP cc_start: 0.8040 (m-30) cc_final: 0.7810 (m-30) REVERT: B2 664 ASP cc_start: 0.8134 (t70) cc_final: 0.7864 (t70) REVERT: B2 691 SER cc_start: 0.9043 (t) cc_final: 0.8681 (m) REVERT: B2 712 HIS cc_start: 0.8662 (t70) cc_final: 0.8343 (t-170) REVERT: B2 754 ASP cc_start: 0.8194 (t70) cc_final: 0.7904 (t0) REVERT: B2 793 MET cc_start: 0.8899 (OUTLIER) cc_final: 0.8275 (ttm) REVERT: B2 817 SER cc_start: 0.9004 (t) cc_final: 0.8677 (p) REVERT: B2 840 ASP cc_start: 0.7641 (p0) cc_final: 0.7301 (p0) REVERT: B2 865 THR cc_start: 0.8560 (t) cc_final: 0.8291 (p) REVERT: B2 880 ASP cc_start: 0.6955 (p0) cc_final: 0.6713 (p0) REVERT: B2 883 ASN cc_start: 0.8446 (m-40) cc_final: 0.8185 (m110) REVERT: B2 896 ASN cc_start: 0.8212 (m-40) cc_final: 0.7679 (m-40) REVERT: B2 908 MET cc_start: 0.8796 (mtp) cc_final: 0.8591 (mtm) REVERT: B2 943 VAL cc_start: 0.8834 (p) cc_final: 0.8578 (m) REVERT: B2 945 ILE cc_start: 0.8787 (mp) cc_final: 0.8577 (mm) REVERT: A3 333 LYS cc_start: 0.8645 (mttt) cc_final: 0.8437 (mtmm) REVERT: A3 362 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8088 (mt-10) REVERT: A3 433 MET cc_start: 0.8488 (mtm) cc_final: 0.8263 (mtp) REVERT: A3 564 ASP cc_start: 0.8200 (t0) cc_final: 0.7976 (t0) REVERT: A3 577 GLU cc_start: 0.7322 (tm-30) cc_final: 0.7003 (tm-30) REVERT: A3 581 GLN cc_start: 0.8834 (tt0) cc_final: 0.8568 (tt0) REVERT: A3 586 ARG cc_start: 0.8690 (mtp85) cc_final: 0.8453 (mtp85) REVERT: A3 661 ASN cc_start: 0.8521 (t0) cc_final: 0.8310 (t0) REVERT: A3 672 LYS cc_start: 0.8374 (ttmm) cc_final: 0.8062 (ttmm) REVERT: A3 673 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7336 (mt-10) REVERT: A3 691 SER cc_start: 0.8729 (t) cc_final: 0.8518 (m) REVERT: A3 704 ARG cc_start: 0.8490 (mtm-85) cc_final: 0.8161 (mtt180) REVERT: A3 743 THR cc_start: 0.8807 (m) cc_final: 0.8404 (p) REVERT: A3 863 MET cc_start: 0.8139 (OUTLIER) cc_final: 0.7709 (mtt) REVERT: A3 908 MET cc_start: 0.8190 (mtp) cc_final: 0.7984 (mtt) REVERT: A3 941 SER cc_start: 0.8666 (p) cc_final: 0.8463 (m) REVERT: B3 38 LEU cc_start: 0.8563 (mt) cc_final: 0.8355 (mm) REVERT: B3 48 ARG cc_start: 0.6096 (mtm110) cc_final: 0.5841 (ttp-170) REVERT: B3 57 ASP cc_start: 0.8137 (t0) cc_final: 0.7866 (t0) REVERT: B3 61 SER cc_start: 0.8670 (OUTLIER) cc_final: 0.8388 (p) REVERT: B3 63 LYS cc_start: 0.7310 (tmtt) cc_final: 0.6242 (mtpt) REVERT: B3 102 LYS cc_start: 0.8235 (mmtp) cc_final: 0.7932 (mttp) REVERT: B3 107 SER cc_start: 0.8713 (p) cc_final: 0.8503 (m) REVERT: B3 113 THR cc_start: 0.8711 (m) cc_final: 0.8375 (p) REVERT: B3 114 ILE cc_start: 0.8954 (pt) cc_final: 0.8698 (pt) REVERT: B3 122 ASP cc_start: 0.8102 (m-30) cc_final: 0.7831 (m-30) REVERT: B3 274 LYS cc_start: 0.8222 (mttt) cc_final: 0.7969 (mttm) REVERT: B3 337 LYS cc_start: 0.8781 (mtpp) cc_final: 0.8529 (mtmm) REVERT: B3 580 ASN cc_start: 0.8684 (m-40) cc_final: 0.8454 (m-40) REVERT: B3 637 ARG cc_start: 0.8015 (mtm110) cc_final: 0.7686 (mtm110) REVERT: B3 732 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7498 (mt-10) REVERT: B3 754 ASP cc_start: 0.7971 (t70) cc_final: 0.7704 (t0) REVERT: B3 822 ILE cc_start: 0.8152 (tp) cc_final: 0.7905 (mt) REVERT: B3 900 LYS cc_start: 0.8152 (mptt) cc_final: 0.7710 (mptt) REVERT: B3 926 SER cc_start: 0.8619 (m) cc_final: 0.8341 (p) REVERT: B3 943 VAL cc_start: 0.8691 (OUTLIER) cc_final: 0.8468 (m) REVERT: B3 946 LYS cc_start: 0.8187 (mtmm) cc_final: 0.7965 (mtmm) REVERT: A4 185 LYS cc_start: 0.8678 (mmtp) cc_final: 0.8440 (mttp) REVERT: A4 245 ASP cc_start: 0.7889 (t0) cc_final: 0.7605 (t0) REVERT: A4 253 ASP cc_start: 0.7979 (t0) cc_final: 0.7666 (t0) REVERT: A4 270 ARG cc_start: 0.7908 (mmt180) cc_final: 0.7437 (mmt180) REVERT: A4 343 ARG cc_start: 0.8203 (ttm-80) cc_final: 0.7964 (ttm170) REVERT: A4 360 GLU cc_start: 0.7361 (mp0) cc_final: 0.6019 (mp0) REVERT: A4 372 LEU cc_start: 0.8593 (mp) cc_final: 0.8346 (mt) REVERT: A4 398 SER cc_start: 0.8712 (m) cc_final: 0.8431 (t) REVERT: A4 408 ARG cc_start: 0.7160 (OUTLIER) cc_final: 0.6918 (tpm-80) REVERT: A4 437 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.8027 (mtt-85) REVERT: A4 442 ASN cc_start: 0.8265 (m-40) cc_final: 0.8065 (m110) REVERT: A4 569 LYS cc_start: 0.8058 (OUTLIER) cc_final: 0.7856 (mtmt) REVERT: A4 589 ASN cc_start: 0.7770 (t0) cc_final: 0.7255 (t0) REVERT: A4 615 ARG cc_start: 0.8255 (ttp-110) cc_final: 0.7976 (ttp80) REVERT: A4 624 TYR cc_start: 0.8520 (m-80) cc_final: 0.8304 (m-80) REVERT: A4 653 PHE cc_start: 0.8410 (t80) cc_final: 0.7877 (t80) REVERT: A4 676 GLU cc_start: 0.7696 (tt0) cc_final: 0.7492 (tt0) REVERT: A4 680 GLU cc_start: 0.7999 (tt0) cc_final: 0.7754 (tt0) REVERT: A4 704 ARG cc_start: 0.8539 (mtt90) cc_final: 0.8246 (mtt-85) REVERT: A4 716 LEU cc_start: 0.8374 (tt) cc_final: 0.8138 (tt) REVERT: A4 717 ASN cc_start: 0.8356 (m-40) cc_final: 0.8135 (m110) REVERT: A4 744 THR cc_start: 0.8517 (p) cc_final: 0.8257 (t) REVERT: A4 751 ASN cc_start: 0.8255 (m-40) cc_final: 0.8022 (m110) REVERT: A4 791 GLU cc_start: 0.7895 (pt0) cc_final: 0.7666 (pt0) REVERT: A4 793 MET cc_start: 0.8741 (ttp) cc_final: 0.8430 (ttm) REVERT: A4 839 GLU cc_start: 0.7452 (mp0) cc_final: 0.6341 (mp0) REVERT: A4 859 SER cc_start: 0.8624 (t) cc_final: 0.8338 (p) REVERT: A4 872 LYS cc_start: 0.8590 (ttpt) cc_final: 0.8347 (tttp) REVERT: A4 880 ASP cc_start: 0.8016 (m-30) cc_final: 0.7754 (m-30) REVERT: A4 897 ARG cc_start: 0.7561 (tpp80) cc_final: 0.7219 (tpp80) REVERT: A4 899 ASP cc_start: 0.8029 (t0) cc_final: 0.7778 (t0) REVERT: A4 904 TYR cc_start: 0.8275 (m-10) cc_final: 0.8026 (m-80) REVERT: A4 947 ASP cc_start: 0.7659 (t70) cc_final: 0.7360 (t70) REVERT: A4 954 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8268 (ttp80) REVERT: B4 53 GLU cc_start: 0.7482 (mt-10) cc_final: 0.7278 (mt-10) REVERT: B4 63 LYS cc_start: 0.4687 (mmtt) cc_final: 0.2759 (ptmm) REVERT: B4 70 LYS cc_start: 0.8447 (ptpt) cc_final: 0.8063 (ptmm) REVERT: B4 102 LYS cc_start: 0.8375 (mtpp) cc_final: 0.8038 (mtpp) REVERT: B4 194 VAL cc_start: 0.8832 (t) cc_final: 0.8507 (p) REVERT: B4 198 SER cc_start: 0.8577 (t) cc_final: 0.8166 (t) REVERT: B4 219 ILE cc_start: 0.8574 (OUTLIER) cc_final: 0.8355 (mp) REVERT: B4 249 ASN cc_start: 0.8634 (m-40) cc_final: 0.8408 (m110) REVERT: B4 252 THR cc_start: 0.8509 (m) cc_final: 0.8254 (t) REVERT: B4 258 ASP cc_start: 0.7855 (t0) cc_final: 0.7599 (t0) REVERT: B4 294 LYS cc_start: 0.8723 (ttmp) cc_final: 0.8501 (ttmm) REVERT: B4 337 LYS cc_start: 0.8654 (mttt) cc_final: 0.8380 (mtpp) REVERT: B4 354 ARG cc_start: 0.8210 (ttp80) cc_final: 0.7788 (ttm170) REVERT: B4 480 MET cc_start: 0.8805 (ttp) cc_final: 0.8579 (ttp) REVERT: B4 563 ILE cc_start: 0.8937 (mm) cc_final: 0.8704 (mt) REVERT: B4 569 LYS cc_start: 0.8535 (ttmm) cc_final: 0.8293 (mtmm) REVERT: B4 615 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.8144 (mtm110) REVERT: B4 649 ASP cc_start: 0.8306 (m-30) cc_final: 0.8034 (m-30) REVERT: B4 664 ASP cc_start: 0.7761 (t70) cc_final: 0.7494 (t0) REVERT: B4 673 GLU cc_start: 0.7921 (tp30) cc_final: 0.7684 (tp30) REVERT: B4 689 SER cc_start: 0.8886 (m) cc_final: 0.8681 (t) REVERT: B4 784 SER cc_start: 0.8659 (p) cc_final: 0.8393 (m) REVERT: B4 799 ILE cc_start: 0.8479 (pt) cc_final: 0.8241 (mt) REVERT: B4 816 THR cc_start: 0.8507 (OUTLIER) cc_final: 0.8275 (p) REVERT: B4 818 LEU cc_start: 0.8948 (mm) cc_final: 0.8678 (mt) REVERT: B4 843 ASP cc_start: 0.7283 (p0) cc_final: 0.7066 (p0) REVERT: B4 943 VAL cc_start: 0.8778 (OUTLIER) cc_final: 0.8512 (m) outliers start: 400 outliers final: 168 residues processed: 2797 average time/residue: 1.5272 time to fit residues: 5710.9637 Evaluate side-chains 2661 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2457 time to evaluate : 6.705 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 239 GLU Chi-restraints excluded: chain Z residue 274 LEU Chi-restraints excluded: chain Z residue 302 VAL Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 590 LEU Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 798 ILE Chi-restraints excluded: chain Z residue 803 THR Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 936 THR Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 983 LYS Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1071 THR Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 260 ARG Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 437 ARG Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 734 MET Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 184 ILE Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 604 ARG Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 778 ARG Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain A1 residue 344 GLU Chi-restraints excluded: chain A1 residue 506 THR Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 672 LYS Chi-restraints excluded: chain A1 residue 705 THR Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 868 VAL Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 90 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 434 LEU Chi-restraints excluded: chain B1 residue 458 GLN Chi-restraints excluded: chain B1 residue 573 ASP Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 691 SER Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 776 SER Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 821 THR Chi-restraints excluded: chain B1 residue 845 ILE Chi-restraints excluded: chain B1 residue 857 ASN Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 515 ASN Chi-restraints excluded: chain A2 residue 545 VAL Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 740 ILE Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 918 THR Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 41 THR Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 351 LYS Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 793 MET Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain A3 residue 245 ASP Chi-restraints excluded: chain A3 residue 289 THR Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 550 SER Chi-restraints excluded: chain A3 residue 563 ILE Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 642 GLU Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 652 SER Chi-restraints excluded: chain A3 residue 695 VAL Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 918 THR Chi-restraints excluded: chain B3 residue 61 SER Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 153 ASP Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 234 ASN Chi-restraints excluded: chain B3 residue 381 VAL Chi-restraints excluded: chain B3 residue 400 ILE Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 534 GLU Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 732 GLU Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 782 ASP Chi-restraints excluded: chain B3 residue 914 LEU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 239 ASP Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 408 ARG Chi-restraints excluded: chain A4 residue 437 ARG Chi-restraints excluded: chain A4 residue 509 THR Chi-restraints excluded: chain A4 residue 569 LYS Chi-restraints excluded: chain A4 residue 584 VAL Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 664 ASP Chi-restraints excluded: chain A4 residue 696 LYS Chi-restraints excluded: chain A4 residue 954 ARG Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 41 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 219 ILE Chi-restraints excluded: chain B4 residue 268 SER Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 816 THR Chi-restraints excluded: chain B4 residue 841 ILE Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 485 optimal weight: 0.0980 chunk 271 optimal weight: 7.9990 chunk 727 optimal weight: 10.0000 chunk 594 optimal weight: 6.9990 chunk 240 optimal weight: 10.0000 chunk 875 optimal weight: 10.0000 chunk 945 optimal weight: 0.9990 chunk 779 optimal weight: 4.9990 chunk 867 optimal weight: 8.9990 chunk 298 optimal weight: 4.9990 chunk 702 optimal weight: 5.9990 overall best weight: 3.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 113 GLN Z 136 ASN ** Z 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 226 ASN ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 533 ASN Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 950 GLN A 328 GLN A 661 ASN A 833 ASN B 181 HIS B 197 GLN B 231 GLN B 402 ASN B 527 ASN B 562 ASN ** A1 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 458 GLN A1 583 GLN A1 589 ASN A1 644 ASN A1 661 ASN A1 800 ASN A1 909 ASN ** B1 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 181 HIS B1 857 ASN A2 249 ASN A2 790 ASN B2 21 GLN B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 651 HIS A3 751 ASN A3 833 ASN A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 191 HIS B3 249 ASN B3 384 ASN B3 583 GLN B3 638 ASN B3 651 HIS B3 898 ASN B3 909 ASN A4 200 ASN A4 223 ASN A4 374 GLN A4 507 ASN A4 514 ASN A4 659 GLN A4 711 ASN B4 181 HIS B4 402 ASN B4 528 GLN B4 857 ASN B4 883 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8066 moved from start: 0.2320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 79089 Z= 0.270 Angle : 0.492 9.458 107324 Z= 0.260 Chirality : 0.042 0.182 12073 Planarity : 0.004 0.057 13915 Dihedral : 4.004 49.876 10715 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 5.01 % Allowed : 26.36 % Favored : 68.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.08), residues: 9642 helix: 1.88 (0.08), residues: 4317 sheet: 0.36 (0.17), residues: 945 loop : -0.11 (0.09), residues: 4380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPA2 614 HIS 0.009 0.001 HISB2 712 PHE 0.028 0.001 PHE Z 216 TYR 0.025 0.001 TYRA1 494 ARG 0.013 0.001 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2916 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 431 poor density : 2485 time to evaluate : 9.514 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: Z 5 GLU cc_start: 0.7366 (mp0) cc_final: 0.7101 (mp0) REVERT: Z 23 ASP cc_start: 0.8129 (m-30) cc_final: 0.7899 (m-30) REVERT: Z 28 GLN cc_start: 0.8348 (tm130) cc_final: 0.8140 (tm-30) REVERT: Z 33 TYR cc_start: 0.7737 (m-80) cc_final: 0.7430 (m-80) REVERT: Z 79 GLU cc_start: 0.7945 (mp0) cc_final: 0.7610 (mp0) REVERT: Z 114 ARG cc_start: 0.7819 (mpt180) cc_final: 0.7130 (mpt180) REVERT: Z 131 ASP cc_start: 0.7593 (m-30) cc_final: 0.7291 (m-30) REVERT: Z 155 GLU cc_start: 0.7198 (tp30) cc_final: 0.6674 (tp30) REVERT: Z 157 GLU cc_start: 0.7099 (mp0) cc_final: 0.6218 (mp0) REVERT: Z 178 GLU cc_start: 0.5995 (pp20) cc_final: 0.5786 (pp20) REVERT: Z 201 LYS cc_start: 0.8332 (mmtt) cc_final: 0.8114 (mmtt) REVERT: Z 291 ASN cc_start: 0.7980 (m-40) cc_final: 0.7707 (m110) REVERT: Z 331 SER cc_start: 0.8952 (t) cc_final: 0.8648 (p) REVERT: Z 346 LYS cc_start: 0.8385 (mttm) cc_final: 0.8174 (mttm) REVERT: Z 361 ASP cc_start: 0.7624 (p0) cc_final: 0.7409 (p0) REVERT: Z 365 GLU cc_start: 0.7814 (mp0) cc_final: 0.7283 (mp0) REVERT: Z 422 LYS cc_start: 0.8555 (mttm) cc_final: 0.8137 (mttm) REVERT: Z 438 PHE cc_start: 0.8143 (t80) cc_final: 0.7792 (t80) REVERT: Z 448 VAL cc_start: 0.8418 (OUTLIER) cc_final: 0.7807 (p) REVERT: Z 449 TYR cc_start: 0.8293 (m-80) cc_final: 0.8087 (m-80) REVERT: Z 452 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7379 (mt-10) REVERT: Z 490 ARG cc_start: 0.7862 (mtm-85) cc_final: 0.7339 (tpp80) REVERT: Z 496 GLU cc_start: 0.7645 (tm-30) cc_final: 0.6946 (tm-30) REVERT: Z 522 LYS cc_start: 0.7878 (tptp) cc_final: 0.7511 (tttp) REVERT: Z 533 ASN cc_start: 0.8686 (t0) cc_final: 0.8423 (t0) REVERT: Z 545 LYS cc_start: 0.8251 (mmtp) cc_final: 0.7472 (mmtm) REVERT: Z 548 ASP cc_start: 0.7782 (m-30) cc_final: 0.7291 (m-30) REVERT: Z 590 LEU cc_start: 0.8837 (tt) cc_final: 0.8627 (tp) REVERT: Z 618 ASP cc_start: 0.8361 (t0) cc_final: 0.8085 (t0) REVERT: Z 637 VAL cc_start: 0.8687 (OUTLIER) cc_final: 0.8289 (m) REVERT: Z 654 LYS cc_start: 0.8141 (tptp) cc_final: 0.7393 (tptp) REVERT: Z 661 ARG cc_start: 0.8566 (mtt90) cc_final: 0.7937 (mtt-85) REVERT: Z 674 LEU cc_start: 0.8459 (mt) cc_final: 0.8241 (mp) REVERT: Z 686 ASP cc_start: 0.8356 (m-30) cc_final: 0.8116 (m-30) REVERT: Z 693 MET cc_start: 0.8312 (tpp) cc_final: 0.7506 (mpp) REVERT: Z 709 GLU cc_start: 0.7187 (mp0) cc_final: 0.6434 (mp0) REVERT: Z 721 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.7267 (tm130) REVERT: Z 759 VAL cc_start: 0.8374 (t) cc_final: 0.8067 (p) REVERT: Z 762 ASP cc_start: 0.7440 (t0) cc_final: 0.7106 (t70) REVERT: Z 768 ARG cc_start: 0.8503 (ttp-110) cc_final: 0.8190 (ttp80) REVERT: Z 787 MET cc_start: 0.6218 (mtt) cc_final: 0.5810 (mtm) REVERT: Z 837 SER cc_start: 0.8043 (m) cc_final: 0.7731 (p) REVERT: Z 840 ASN cc_start: 0.7857 (m110) cc_final: 0.7648 (m110) REVERT: Z 853 MET cc_start: 0.8328 (mmt) cc_final: 0.8064 (tpp) REVERT: Z 857 LEU cc_start: 0.8525 (mp) cc_final: 0.8265 (mm) REVERT: Z 870 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.7700 (tp40) REVERT: Z 874 ASP cc_start: 0.8029 (m-30) cc_final: 0.7680 (m-30) REVERT: Z 941 MET cc_start: 0.7893 (mmt) cc_final: 0.7675 (mmt) REVERT: Z 948 PHE cc_start: 0.8588 (t80) cc_final: 0.8352 (t80) REVERT: Z 960 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8590 (tp) REVERT: Z 996 GLU cc_start: 0.8007 (mt-10) cc_final: 0.7637 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8814 (mttt) cc_final: 0.8454 (ttmm) REVERT: Z 1029 LYS cc_start: 0.8517 (mmtm) cc_final: 0.8141 (mmtm) REVERT: Z 1069 ARG cc_start: 0.8143 (mtp180) cc_final: 0.7756 (mtp180) REVERT: Z 1085 ARG cc_start: 0.8075 (ttp-110) cc_final: 0.7817 (mtm110) REVERT: Z 1106 ASP cc_start: 0.7974 (t0) cc_final: 0.7759 (t0) REVERT: Z 1120 ASP cc_start: 0.8403 (t0) cc_final: 0.8071 (t0) REVERT: Z 1131 GLU cc_start: 0.7881 (tp30) cc_final: 0.7521 (tp30) REVERT: Z 1160 ASP cc_start: 0.8379 (t0) cc_final: 0.8003 (t0) REVERT: Z 1186 LEU cc_start: 0.8870 (mm) cc_final: 0.8669 (mt) REVERT: Z 1216 TYR cc_start: 0.6793 (t80) cc_final: 0.6536 (t80) REVERT: a 134 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7543 (mt-10) REVERT: A 245 ASP cc_start: 0.7986 (t0) cc_final: 0.7495 (t0) REVERT: A 274 LYS cc_start: 0.8412 (ttmm) cc_final: 0.8109 (mtpp) REVERT: A 287 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7364 (mm-30) REVERT: A 344 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7711 (mt-10) REVERT: A 432 SER cc_start: 0.8394 (p) cc_final: 0.8127 (m) REVERT: A 437 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7955 (ptm160) REVERT: A 512 ILE cc_start: 0.8825 (mm) cc_final: 0.8597 (mp) REVERT: A 554 VAL cc_start: 0.9065 (p) cc_final: 0.8818 (t) REVERT: A 577 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7309 (mm-30) REVERT: A 659 GLN cc_start: 0.8235 (tt0) cc_final: 0.8024 (tt0) REVERT: A 676 GLU cc_start: 0.7696 (tt0) cc_final: 0.7442 (tm-30) REVERT: A 734 MET cc_start: 0.8773 (tpp) cc_final: 0.8372 (ttm) REVERT: A 760 ASN cc_start: 0.7931 (t0) cc_final: 0.7689 (t0) REVERT: A 899 ASP cc_start: 0.8163 (t0) cc_final: 0.7877 (t70) REVERT: A 902 LEU cc_start: 0.8672 (mm) cc_final: 0.8387 (mt) REVERT: A 907 LYS cc_start: 0.6091 (ttpp) cc_final: 0.5629 (tppp) REVERT: A 923 LEU cc_start: 0.8560 (tp) cc_final: 0.8222 (tt) REVERT: A 927 ASP cc_start: 0.8439 (p0) cc_final: 0.7161 (p0) REVERT: A 930 ARG cc_start: 0.7667 (mtm-85) cc_final: 0.6952 (mtm-85) REVERT: A 947 ASP cc_start: 0.7892 (t0) cc_final: 0.7565 (t0) REVERT: A 952 TYR cc_start: 0.8611 (m-10) cc_final: 0.8296 (m-80) REVERT: B 53 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7378 (mm-30) REVERT: B 62 SER cc_start: 0.8703 (m) cc_final: 0.8451 (p) REVERT: B 70 LYS cc_start: 0.7862 (mmtt) cc_final: 0.7595 (mmtt) REVERT: B 90 LYS cc_start: 0.8405 (tptp) cc_final: 0.8119 (mtpp) REVERT: B 94 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7782 (mp0) REVERT: B 102 LYS cc_start: 0.8416 (mttm) cc_final: 0.8143 (mtpp) REVERT: B 115 LYS cc_start: 0.8317 (mtmm) cc_final: 0.8044 (mtpp) REVERT: B 154 MET cc_start: 0.8563 (mmm) cc_final: 0.8307 (mmt) REVERT: B 209 ASP cc_start: 0.8203 (p0) cc_final: 0.7997 (p0) REVERT: B 268 SER cc_start: 0.8698 (p) cc_final: 0.8452 (t) REVERT: B 282 TYR cc_start: 0.8875 (t80) cc_final: 0.8468 (t80) REVERT: B 285 ARG cc_start: 0.8186 (mmm160) cc_final: 0.7901 (mmp-170) REVERT: B 349 VAL cc_start: 0.8259 (OUTLIER) cc_final: 0.7996 (p) REVERT: B 362 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7943 (mt-10) REVERT: B 400 ILE cc_start: 0.8281 (mm) cc_final: 0.8002 (mt) REVERT: B 470 ASN cc_start: 0.7613 (m-40) cc_final: 0.7340 (m-40) REVERT: B 472 MET cc_start: 0.8547 (tpt) cc_final: 0.8260 (tpt) REVERT: B 507 ASN cc_start: 0.8514 (t0) cc_final: 0.8083 (t0) REVERT: B 574 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7484 (mtm-85) REVERT: B 581 GLN cc_start: 0.8628 (tt0) cc_final: 0.8357 (tt0) REVERT: B 603 LEU cc_start: 0.8999 (mt) cc_final: 0.8795 (mt) REVERT: B 609 LYS cc_start: 0.8604 (tppt) cc_final: 0.8377 (mttp) REVERT: B 660 ILE cc_start: 0.8865 (OUTLIER) cc_final: 0.8599 (mt) REVERT: B 793 MET cc_start: 0.8791 (ttt) cc_final: 0.8541 (ttt) REVERT: B 900 LYS cc_start: 0.8139 (mmtm) cc_final: 0.7824 (mtpp) REVERT: B 901 LYS cc_start: 0.8261 (mttt) cc_final: 0.7931 (mttm) REVERT: B 904 TYR cc_start: 0.8373 (m-10) cc_final: 0.8067 (m-80) REVERT: B 911 SER cc_start: 0.8748 (t) cc_final: 0.8330 (p) REVERT: B 912 TYR cc_start: 0.8768 (m-80) cc_final: 0.8480 (m-80) REVERT: B 930 ARG cc_start: 0.8308 (mtp85) cc_final: 0.8080 (ttm110) REVERT: B 950 VAL cc_start: 0.8897 (OUTLIER) cc_final: 0.8666 (m) REVERT: A1 268 SER cc_start: 0.8626 (t) cc_final: 0.8308 (p) REVERT: A1 339 ASP cc_start: 0.8308 (m-30) cc_final: 0.8000 (m-30) REVERT: A1 362 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7783 (mt-10) REVERT: A1 395 LYS cc_start: 0.8885 (ttmm) cc_final: 0.8600 (tttt) REVERT: A1 506 THR cc_start: 0.7875 (OUTLIER) cc_final: 0.7565 (m) REVERT: A1 508 THR cc_start: 0.8000 (m) cc_final: 0.7755 (m) REVERT: A1 542 ASP cc_start: 0.8288 (m-30) cc_final: 0.8057 (m-30) REVERT: A1 566 LEU cc_start: 0.8642 (mt) cc_final: 0.8408 (mm) REVERT: A1 703 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7234 (mm-30) REVERT: A1 704 ARG cc_start: 0.8518 (tpp-160) cc_final: 0.8248 (ttm-80) REVERT: A1 780 VAL cc_start: 0.8920 (OUTLIER) cc_final: 0.8695 (t) REVERT: A1 840 ASP cc_start: 0.8054 (p0) cc_final: 0.7653 (p0) REVERT: A1 868 VAL cc_start: 0.8748 (OUTLIER) cc_final: 0.8538 (m) REVERT: A1 904 TYR cc_start: 0.8675 (m-10) cc_final: 0.8443 (m-80) REVERT: A1 907 LYS cc_start: 0.8258 (OUTLIER) cc_final: 0.8028 (mttp) REVERT: A1 911 SER cc_start: 0.8870 (p) cc_final: 0.8636 (t) REVERT: B1 48 ARG cc_start: 0.6342 (mtm180) cc_final: 0.5438 (mtt90) REVERT: B1 60 LEU cc_start: 0.8973 (tp) cc_final: 0.8753 (tt) REVERT: B1 63 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8050 (ptmm) REVERT: B1 66 ASP cc_start: 0.8129 (t0) cc_final: 0.7884 (t0) REVERT: B1 78 ASP cc_start: 0.8214 (t0) cc_final: 0.7959 (t0) REVERT: B1 105 GLU cc_start: 0.7943 (tt0) cc_final: 0.7709 (tt0) REVERT: B1 115 LYS cc_start: 0.8497 (mttt) cc_final: 0.8290 (mtmm) REVERT: B1 144 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7763 (tt0) REVERT: B1 184 ILE cc_start: 0.8546 (OUTLIER) cc_final: 0.8322 (pt) REVERT: B1 194 VAL cc_start: 0.8845 (t) cc_final: 0.8512 (p) REVERT: B1 199 ASP cc_start: 0.8003 (m-30) cc_final: 0.7801 (m-30) REVERT: B1 235 LYS cc_start: 0.8576 (tttt) cc_final: 0.8266 (ttpp) REVERT: B1 255 SER cc_start: 0.8490 (t) cc_final: 0.8273 (t) REVERT: B1 357 ARG cc_start: 0.8343 (mtp85) cc_final: 0.8087 (mtt-85) REVERT: B1 433 MET cc_start: 0.6672 (tmt) cc_final: 0.6336 (tmt) REVERT: B1 544 SER cc_start: 0.8165 (p) cc_final: 0.7907 (p) REVERT: B1 569 LYS cc_start: 0.8656 (mttp) cc_final: 0.8402 (mtpp) REVERT: B1 664 ASP cc_start: 0.7537 (t0) cc_final: 0.7181 (t0) REVERT: B1 686 ARG cc_start: 0.8194 (ttm110) cc_final: 0.7939 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8067 (t0) cc_final: 0.7770 (t0) REVERT: B1 740 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8111 (mp) REVERT: B1 754 ASP cc_start: 0.7973 (t70) cc_final: 0.7696 (t70) REVERT: B1 778 ARG cc_start: 0.8512 (mmp80) cc_final: 0.8041 (mmp80) REVERT: B1 793 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8160 (ttm) REVERT: B1 801 VAL cc_start: 0.8792 (p) cc_final: 0.8586 (m) REVERT: B1 811 ASP cc_start: 0.8016 (m-30) cc_final: 0.7702 (m-30) REVERT: B1 818 LEU cc_start: 0.8920 (mm) cc_final: 0.8648 (mt) REVERT: B1 820 ARG cc_start: 0.7886 (ttm170) cc_final: 0.7560 (ttm-80) REVERT: B1 859 SER cc_start: 0.8527 (t) cc_final: 0.8218 (p) REVERT: B1 876 LEU cc_start: 0.8870 (tp) cc_final: 0.8652 (tt) REVERT: B1 906 SER cc_start: 0.8852 (m) cc_final: 0.8543 (t) REVERT: B1 942 ARG cc_start: 0.8900 (OUTLIER) cc_final: 0.8549 (mtt180) REVERT: B1 943 VAL cc_start: 0.8738 (OUTLIER) cc_final: 0.8447 (m) REVERT: B1 946 LYS cc_start: 0.8444 (OUTLIER) cc_final: 0.8227 (mtmt) REVERT: B1 950 VAL cc_start: 0.8988 (OUTLIER) cc_final: 0.8675 (t) REVERT: A2 195 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8438 (tt) REVERT: A2 287 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7374 (tp30) REVERT: A2 412 SER cc_start: 0.8553 (t) cc_final: 0.8343 (m) REVERT: A2 512 ILE cc_start: 0.8521 (mm) cc_final: 0.8303 (mp) REVERT: A2 534 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7892 (mm-30) REVERT: A2 545 VAL cc_start: 0.8796 (OUTLIER) cc_final: 0.8577 (m) REVERT: A2 569 LYS cc_start: 0.8810 (ptpt) cc_final: 0.8588 (ptpp) REVERT: A2 574 ARG cc_start: 0.7863 (ttm110) cc_final: 0.7511 (mmm-85) REVERT: A2 586 ARG cc_start: 0.8354 (mtp85) cc_final: 0.8039 (mtt-85) REVERT: A2 604 ARG cc_start: 0.7612 (ttm-80) cc_final: 0.7316 (mtp85) REVERT: A2 635 SER cc_start: 0.8954 (t) cc_final: 0.8629 (t) REVERT: A2 652 SER cc_start: 0.8726 (p) cc_final: 0.8409 (m) REVERT: A2 661 ASN cc_start: 0.8433 (p0) cc_final: 0.8135 (p0) REVERT: A2 673 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7560 (mt-10) REVERT: A2 801 VAL cc_start: 0.8689 (OUTLIER) cc_final: 0.8438 (m) REVERT: A2 823 MET cc_start: 0.8978 (mmm) cc_final: 0.8739 (mmt) REVERT: A2 837 MET cc_start: 0.8470 (tpt) cc_final: 0.7992 (mmm) REVERT: A2 859 SER cc_start: 0.8549 (p) cc_final: 0.8294 (t) REVERT: A2 892 ILE cc_start: 0.8508 (OUTLIER) cc_final: 0.8238 (mt) REVERT: A2 947 ASP cc_start: 0.8097 (t0) cc_final: 0.7679 (t0) REVERT: B2 33 THR cc_start: 0.8146 (OUTLIER) cc_final: 0.7747 (p) REVERT: B2 54 ILE cc_start: 0.8731 (mt) cc_final: 0.8482 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6804 (OUTLIER) cc_final: 0.5458 (ptmm) REVERT: B2 78 ASP cc_start: 0.8341 (t0) cc_final: 0.8045 (t0) REVERT: B2 82 LYS cc_start: 0.8491 (mtmm) cc_final: 0.8241 (mttp) REVERT: B2 94 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7112 (mm-30) REVERT: B2 97 LYS cc_start: 0.8302 (mmtm) cc_final: 0.8029 (mmtm) REVERT: B2 123 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8081 (ttpt) REVERT: B2 154 MET cc_start: 0.8345 (tpp) cc_final: 0.8116 (mmp) REVERT: B2 249 ASN cc_start: 0.8800 (m-40) cc_final: 0.8586 (m-40) REVERT: B2 354 ARG cc_start: 0.8598 (pmm-80) cc_final: 0.8116 (ptt180) REVERT: B2 360 GLU cc_start: 0.6975 (tm-30) cc_final: 0.6527 (tm-30) REVERT: B2 397 MET cc_start: 0.8968 (mmp) cc_final: 0.8759 (mmm) REVERT: B2 460 ARG cc_start: 0.8090 (mtm-85) cc_final: 0.7696 (mtm180) REVERT: B2 507 ASN cc_start: 0.8592 (t0) cc_final: 0.8201 (t0) REVERT: B2 526 ARG cc_start: 0.8715 (mtm-85) cc_final: 0.8379 (mtt-85) REVERT: B2 534 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7510 (mt-10) REVERT: B2 569 LYS cc_start: 0.8971 (mtmm) cc_final: 0.8679 (mtmm) REVERT: B2 604 ARG cc_start: 0.8337 (ttm-80) cc_final: 0.8134 (ttp-170) REVERT: B2 608 ASP cc_start: 0.8001 (m-30) cc_final: 0.7776 (m-30) REVERT: B2 664 ASP cc_start: 0.8102 (t70) cc_final: 0.7847 (t70) REVERT: B2 680 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7754 (mt-10) REVERT: B2 691 SER cc_start: 0.9030 (t) cc_final: 0.8670 (m) REVERT: B2 712 HIS cc_start: 0.8681 (t70) cc_final: 0.8375 (t-170) REVERT: B2 754 ASP cc_start: 0.8185 (t70) cc_final: 0.7905 (t0) REVERT: B2 865 THR cc_start: 0.8571 (t) cc_final: 0.8302 (p) REVERT: B2 880 ASP cc_start: 0.6968 (p0) cc_final: 0.6750 (p0) REVERT: B2 896 ASN cc_start: 0.8179 (m-40) cc_final: 0.7647 (m-40) REVERT: B2 908 MET cc_start: 0.8805 (mtp) cc_final: 0.8484 (mtm) REVERT: B2 943 VAL cc_start: 0.8813 (p) cc_final: 0.8546 (m) REVERT: A3 333 LYS cc_start: 0.8644 (mttt) cc_final: 0.8428 (mtmm) REVERT: A3 362 GLU cc_start: 0.8485 (mt-10) cc_final: 0.8115 (mt-10) REVERT: A3 564 ASP cc_start: 0.8234 (t0) cc_final: 0.7999 (t0) REVERT: A3 577 GLU cc_start: 0.7314 (tm-30) cc_final: 0.6834 (tm-30) REVERT: A3 581 GLN cc_start: 0.8773 (tt0) cc_final: 0.8507 (tt0) REVERT: A3 661 ASN cc_start: 0.8481 (t0) cc_final: 0.8274 (t0) REVERT: A3 672 LYS cc_start: 0.8429 (ttmm) cc_final: 0.8203 (ttmm) REVERT: A3 673 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7360 (mt-10) REVERT: A3 691 SER cc_start: 0.8736 (t) cc_final: 0.8503 (m) REVERT: A3 743 THR cc_start: 0.8768 (m) cc_final: 0.8418 (p) REVERT: A3 772 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8033 (mpt) REVERT: A3 776 SER cc_start: 0.8860 (m) cc_final: 0.8645 (p) REVERT: A3 859 SER cc_start: 0.8696 (t) cc_final: 0.8193 (p) REVERT: A3 863 MET cc_start: 0.8157 (OUTLIER) cc_final: 0.7733 (mtt) REVERT: A3 896 ASN cc_start: 0.7714 (m110) cc_final: 0.7492 (m-40) REVERT: A3 908 MET cc_start: 0.8196 (mtp) cc_final: 0.7988 (mtt) REVERT: A3 941 SER cc_start: 0.8673 (p) cc_final: 0.8447 (m) REVERT: B3 48 ARG cc_start: 0.6192 (OUTLIER) cc_final: 0.5748 (ttp-170) REVERT: B3 63 LYS cc_start: 0.7325 (tmtt) cc_final: 0.6263 (mtpt) REVERT: B3 66 ASP cc_start: 0.8385 (p0) cc_final: 0.8185 (p0) REVERT: B3 102 LYS cc_start: 0.8250 (mmtp) cc_final: 0.7970 (mttp) REVERT: B3 107 SER cc_start: 0.8690 (p) cc_final: 0.8480 (m) REVERT: B3 113 THR cc_start: 0.8712 (m) cc_final: 0.8387 (p) REVERT: B3 114 ILE cc_start: 0.8937 (pt) cc_final: 0.8680 (pt) REVERT: B3 144 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7405 (tm-30) REVERT: B3 274 LYS cc_start: 0.8193 (mttt) cc_final: 0.7927 (mttm) REVERT: B3 337 LYS cc_start: 0.8792 (mtpp) cc_final: 0.8541 (mtmm) REVERT: B3 387 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7193 (mm-30) REVERT: B3 541 ILE cc_start: 0.8867 (mm) cc_final: 0.8638 (mt) REVERT: B3 580 ASN cc_start: 0.8672 (m-40) cc_final: 0.8414 (m-40) REVERT: B3 637 ARG cc_start: 0.7971 (mtm110) cc_final: 0.7608 (mtm110) REVERT: B3 732 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7525 (mt-10) REVERT: B3 754 ASP cc_start: 0.7982 (t70) cc_final: 0.7694 (t0) REVERT: B3 822 ILE cc_start: 0.8155 (tp) cc_final: 0.7915 (mt) REVERT: B3 853 ASP cc_start: 0.7795 (t0) cc_final: 0.7542 (t0) REVERT: B3 900 LYS cc_start: 0.8206 (mptt) cc_final: 0.7857 (mptt) REVERT: B3 926 SER cc_start: 0.8611 (m) cc_final: 0.8327 (p) REVERT: B3 943 VAL cc_start: 0.8696 (OUTLIER) cc_final: 0.8458 (m) REVERT: B3 946 LYS cc_start: 0.8212 (mtmm) cc_final: 0.7984 (mtmm) REVERT: A4 185 LYS cc_start: 0.8631 (mmtp) cc_final: 0.8397 (mttp) REVERT: A4 245 ASP cc_start: 0.7848 (t0) cc_final: 0.7553 (t0) REVERT: A4 253 ASP cc_start: 0.7945 (t0) cc_final: 0.7655 (t0) REVERT: A4 270 ARG cc_start: 0.7894 (mmt180) cc_final: 0.7426 (mmt180) REVERT: A4 343 ARG cc_start: 0.8185 (ttm-80) cc_final: 0.7978 (ttm-80) REVERT: A4 344 GLU cc_start: 0.7978 (tt0) cc_final: 0.7727 (tt0) REVERT: A4 360 GLU cc_start: 0.7202 (mp0) cc_final: 0.6498 (mp0) REVERT: A4 372 LEU cc_start: 0.8567 (mp) cc_final: 0.8174 (mt) REVERT: A4 398 SER cc_start: 0.8710 (m) cc_final: 0.8462 (t) REVERT: A4 408 ARG cc_start: 0.7200 (tpm-80) cc_final: 0.6974 (tpm-80) REVERT: A4 437 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.8019 (mtt-85) REVERT: A4 523 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.7943 (ttm) REVERT: A4 589 ASN cc_start: 0.7731 (t0) cc_final: 0.7156 (t0) REVERT: A4 624 TYR cc_start: 0.8494 (m-80) cc_final: 0.8252 (m-80) REVERT: A4 704 ARG cc_start: 0.8474 (mtt90) cc_final: 0.8246 (mtt-85) REVERT: A4 716 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8144 (tt) REVERT: A4 717 ASN cc_start: 0.8363 (m-40) cc_final: 0.8132 (m110) REVERT: A4 744 THR cc_start: 0.8504 (p) cc_final: 0.8292 (t) REVERT: A4 751 ASN cc_start: 0.8229 (m-40) cc_final: 0.7988 (m110) REVERT: A4 791 GLU cc_start: 0.7874 (pt0) cc_final: 0.7645 (pt0) REVERT: A4 793 MET cc_start: 0.8733 (ttp) cc_final: 0.8454 (ttm) REVERT: A4 804 ASP cc_start: 0.7839 (OUTLIER) cc_final: 0.7598 (m-30) REVERT: A4 839 GLU cc_start: 0.7469 (mp0) cc_final: 0.6471 (mp0) REVERT: A4 853 ASP cc_start: 0.7497 (t70) cc_final: 0.7121 (t0) REVERT: A4 859 SER cc_start: 0.8626 (t) cc_final: 0.8320 (p) REVERT: A4 872 LYS cc_start: 0.8600 (ttpt) cc_final: 0.8371 (tttp) REVERT: A4 880 ASP cc_start: 0.8015 (m-30) cc_final: 0.7742 (m-30) REVERT: A4 897 ARG cc_start: 0.7550 (tpp80) cc_final: 0.7208 (tpp80) REVERT: A4 899 ASP cc_start: 0.8037 (t0) cc_final: 0.7793 (t0) REVERT: A4 904 TYR cc_start: 0.8258 (m-10) cc_final: 0.8006 (m-80) REVERT: A4 936 VAL cc_start: 0.8678 (p) cc_final: 0.8470 (t) REVERT: A4 947 ASP cc_start: 0.7608 (t70) cc_final: 0.7277 (t70) REVERT: B4 53 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7272 (mt-10) REVERT: B4 63 LYS cc_start: 0.5004 (mmtt) cc_final: 0.2704 (ptmm) REVERT: B4 70 LYS cc_start: 0.8480 (ptpt) cc_final: 0.8109 (ptmm) REVERT: B4 72 THR cc_start: 0.8453 (OUTLIER) cc_final: 0.8051 (p) REVERT: B4 102 LYS cc_start: 0.8385 (mtpp) cc_final: 0.8068 (mtpp) REVERT: B4 135 VAL cc_start: 0.9124 (t) cc_final: 0.8891 (p) REVERT: B4 194 VAL cc_start: 0.8818 (t) cc_final: 0.8495 (p) REVERT: B4 198 SER cc_start: 0.8550 (t) cc_final: 0.8137 (t) REVERT: B4 219 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8434 (mp) REVERT: B4 249 ASN cc_start: 0.8677 (m-40) cc_final: 0.8346 (m-40) REVERT: B4 252 THR cc_start: 0.8507 (m) cc_final: 0.8284 (t) REVERT: B4 258 ASP cc_start: 0.7854 (t0) cc_final: 0.7607 (t0) REVERT: B4 337 LYS cc_start: 0.8655 (mttt) cc_final: 0.8371 (mtpp) REVERT: B4 354 ARG cc_start: 0.8225 (ttp80) cc_final: 0.7750 (ttp-170) REVERT: B4 553 GLN cc_start: 0.8600 (mt0) cc_final: 0.8260 (pt0) REVERT: B4 563 ILE cc_start: 0.8945 (mm) cc_final: 0.8707 (mt) REVERT: B4 569 LYS cc_start: 0.8540 (ttmm) cc_final: 0.8313 (mtmm) REVERT: B4 615 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.8054 (mtm180) REVERT: B4 630 ASN cc_start: 0.7889 (t0) cc_final: 0.7672 (t0) REVERT: B4 664 ASP cc_start: 0.7759 (t70) cc_final: 0.7480 (t0) REVERT: B4 671 ASP cc_start: 0.7291 (OUTLIER) cc_final: 0.6875 (p0) REVERT: B4 673 GLU cc_start: 0.7905 (tp30) cc_final: 0.7649 (tp30) REVERT: B4 727 LYS cc_start: 0.8484 (OUTLIER) cc_final: 0.8245 (pttt) REVERT: B4 784 SER cc_start: 0.8627 (p) cc_final: 0.8364 (m) REVERT: B4 793 MET cc_start: 0.8620 (OUTLIER) cc_final: 0.8392 (ttt) REVERT: B4 799 ILE cc_start: 0.8502 (pt) cc_final: 0.8255 (mt) REVERT: B4 818 LEU cc_start: 0.8971 (mm) cc_final: 0.8720 (mt) REVERT: B4 875 ILE cc_start: 0.8491 (OUTLIER) cc_final: 0.7980 (mt) REVERT: B4 943 VAL cc_start: 0.8796 (OUTLIER) cc_final: 0.8512 (m) outliers start: 431 outliers final: 229 residues processed: 2676 average time/residue: 1.5487 time to fit residues: 5500.1908 Evaluate side-chains 2717 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2439 time to evaluate : 7.180 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 239 GLU Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 382 VAL Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 400 LYS Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 551 ILE Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 703 MET Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 752 GLU Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 798 ILE Chi-restraints excluded: chain Z residue 803 THR Chi-restraints excluded: chain Z residue 815 ILE Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 870 GLN Chi-restraints excluded: chain Z residue 875 MET Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 936 THR Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 983 LYS Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1071 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 398 SER Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 437 ARG Chi-restraints excluded: chain A residue 519 ASP Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 41 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 272 ILE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 817 SER Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 865 THR Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 234 ASN Chi-restraints excluded: chain A1 residue 316 SER Chi-restraints excluded: chain A1 residue 344 GLU Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 506 THR Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 705 THR Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 780 VAL Chi-restraints excluded: chain A1 residue 782 ASP Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 868 VAL Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 926 SER Chi-restraints excluded: chain A1 residue 927 ASP Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 144 GLU Chi-restraints excluded: chain B1 residue 184 ILE Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 545 VAL Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 857 ASN Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 939 SER Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 468 ASP Chi-restraints excluded: chain A2 residue 515 ASN Chi-restraints excluded: chain A2 residue 545 VAL Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 839 GLU Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 918 THR Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 41 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 123 LYS Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 307 ASP Chi-restraints excluded: chain B2 residue 351 LYS Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 470 ASN Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain A3 residue 200 ASN Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 425 VAL Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 584 VAL Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 642 GLU Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 652 SER Chi-restraints excluded: chain A3 residue 676 GLU Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 803 VAL Chi-restraints excluded: chain A3 residue 816 THR Chi-restraints excluded: chain A3 residue 842 ASP Chi-restraints excluded: chain A3 residue 846 SER Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 234 ASN Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 732 GLU Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 782 ASP Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 397 MET Chi-restraints excluded: chain A4 residue 437 ARG Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 509 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 664 ASP Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 716 LEU Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 845 ILE Chi-restraints excluded: chain A4 residue 861 ASP Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 914 LEU Chi-restraints excluded: chain A4 residue 927 ASP Chi-restraints excluded: chain B4 residue 20 VAL Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 41 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 210 LEU Chi-restraints excluded: chain B4 residue 219 ILE Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 268 SER Chi-restraints excluded: chain B4 residue 345 ILE Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 793 MET Chi-restraints excluded: chain B4 residue 857 ASN Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 864 optimal weight: 9.9990 chunk 657 optimal weight: 8.9990 chunk 454 optimal weight: 8.9990 chunk 96 optimal weight: 8.9990 chunk 417 optimal weight: 10.0000 chunk 587 optimal weight: 0.9990 chunk 878 optimal weight: 10.0000 chunk 929 optimal weight: 2.9990 chunk 458 optimal weight: 1.9990 chunk 832 optimal weight: 9.9990 chunk 250 optimal weight: 0.4980 overall best weight: 3.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 28 GLN Z 55 HIS Z 113 GLN Z 136 ASN ** Z 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 318 HIS Z 465 ASN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 954 GLN Z1111 ASN Z1175 ASN a 128 GLN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN A 833 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 231 GLN B 527 ASN B 562 ASN ** A1 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 458 GLN A1 583 GLN A1 644 ASN A1 661 ASN A1 800 ASN ** B1 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 181 HIS B1 857 ASN B1 898 ASN A2 249 ASN A2 659 GLN A2 790 ASN B2 21 GLN B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 651 HIS A3 751 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS ** B3 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 212 GLN B3 249 ASN B3 384 ASN B3 583 GLN B3 638 ASN B3 651 HIS B3 659 GLN B3 898 ASN B3 909 ASN A4 200 ASN A4 507 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 711 ASN B4 44 ASN B4 181 HIS B4 442 ASN B4 528 GLN B4 857 ASN B4 883 ASN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8063 moved from start: 0.2520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 79089 Z= 0.248 Angle : 0.478 9.985 107324 Z= 0.253 Chirality : 0.041 0.164 12073 Planarity : 0.004 0.058 13915 Dihedral : 3.967 53.839 10713 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 5.22 % Allowed : 26.62 % Favored : 68.16 % 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: 1.31 (0.08), residues: 9642 helix: 1.96 (0.08), residues: 4332 sheet: 0.52 (0.17), residues: 905 loop : -0.11 (0.09), residues: 4405 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPA2 614 HIS 0.011 0.001 HISA4 651 PHE 0.025 0.001 PHE Z 356 TYR 0.022 0.001 TYRA1 494 ARG 0.009 0.000 ARGA4 615 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2926 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 2477 time to evaluate : 6.724 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: Z 5 GLU cc_start: 0.7346 (mp0) cc_final: 0.7126 (mp0) REVERT: Z 23 ASP cc_start: 0.8160 (m-30) cc_final: 0.7938 (m-30) REVERT: Z 28 GLN cc_start: 0.8328 (tm-30) cc_final: 0.8124 (tm-30) REVERT: Z 79 GLU cc_start: 0.7975 (mp0) cc_final: 0.7552 (mp0) REVERT: Z 106 ILE cc_start: 0.8757 (tt) cc_final: 0.8512 (pt) REVERT: Z 114 ARG cc_start: 0.7833 (mpt180) cc_final: 0.7170 (mpt180) REVERT: Z 131 ASP cc_start: 0.7618 (m-30) cc_final: 0.7409 (m-30) REVERT: Z 155 GLU cc_start: 0.7207 (tp30) cc_final: 0.6622 (tp30) REVERT: Z 157 GLU cc_start: 0.7090 (mp0) cc_final: 0.5900 (mp0) REVERT: Z 178 GLU cc_start: 0.5991 (pp20) cc_final: 0.5257 (pm20) REVERT: Z 201 LYS cc_start: 0.8248 (mmtt) cc_final: 0.8033 (mmtt) REVERT: Z 221 ARG cc_start: 0.8362 (mpt-90) cc_final: 0.8134 (mpt90) REVERT: Z 291 ASN cc_start: 0.7993 (m-40) cc_final: 0.7772 (m-40) REVERT: Z 326 GLU cc_start: 0.7883 (mp0) cc_final: 0.7491 (mp0) REVERT: Z 331 SER cc_start: 0.8970 (t) cc_final: 0.8655 (p) REVERT: Z 346 LYS cc_start: 0.8387 (mttm) cc_final: 0.8170 (mttm) REVERT: Z 361 ASP cc_start: 0.7615 (p0) cc_final: 0.7403 (p0) REVERT: Z 365 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7289 (mp0) REVERT: Z 370 ASP cc_start: 0.8265 (t0) cc_final: 0.8029 (t0) REVERT: Z 422 LYS cc_start: 0.8562 (mttm) cc_final: 0.8133 (mttm) REVERT: Z 438 PHE cc_start: 0.8152 (t80) cc_final: 0.7775 (t80) REVERT: Z 448 VAL cc_start: 0.8407 (OUTLIER) cc_final: 0.7828 (p) REVERT: Z 449 TYR cc_start: 0.8284 (m-80) cc_final: 0.8056 (m-80) REVERT: Z 452 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7417 (mt-10) REVERT: Z 468 ASP cc_start: 0.7825 (m-30) cc_final: 0.7615 (m-30) REVERT: Z 490 ARG cc_start: 0.7869 (mtm-85) cc_final: 0.7309 (tpp80) REVERT: Z 496 GLU cc_start: 0.7599 (tm-30) cc_final: 0.6908 (tm-30) REVERT: Z 501 ARG cc_start: 0.8282 (tmm-80) cc_final: 0.8003 (ttp80) REVERT: Z 522 LYS cc_start: 0.7876 (tptp) cc_final: 0.7450 (tttp) REVERT: Z 545 LYS cc_start: 0.8243 (mmtp) cc_final: 0.7479 (mmtp) REVERT: Z 548 ASP cc_start: 0.7817 (m-30) cc_final: 0.7313 (m-30) REVERT: Z 590 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8628 (tp) REVERT: Z 618 ASP cc_start: 0.8290 (t0) cc_final: 0.7996 (t0) REVERT: Z 637 VAL cc_start: 0.8678 (OUTLIER) cc_final: 0.8264 (m) REVERT: Z 654 LYS cc_start: 0.8129 (tptp) cc_final: 0.7379 (tptp) REVERT: Z 661 ARG cc_start: 0.8553 (mtt90) cc_final: 0.7998 (mtt-85) REVERT: Z 674 LEU cc_start: 0.8451 (mt) cc_final: 0.8237 (mp) REVERT: Z 686 ASP cc_start: 0.8353 (m-30) cc_final: 0.8096 (m-30) REVERT: Z 693 MET cc_start: 0.8330 (tpp) cc_final: 0.8129 (tpp) REVERT: Z 709 GLU cc_start: 0.7168 (mp0) cc_final: 0.6487 (mp0) REVERT: Z 762 ASP cc_start: 0.7432 (t0) cc_final: 0.7050 (t70) REVERT: Z 768 ARG cc_start: 0.8500 (ttp-110) cc_final: 0.8181 (ttp80) REVERT: Z 787 MET cc_start: 0.6124 (mtt) cc_final: 0.5830 (mtm) REVERT: Z 827 PHE cc_start: 0.8689 (m-80) cc_final: 0.8479 (m-80) REVERT: Z 837 SER cc_start: 0.8012 (m) cc_final: 0.7720 (p) REVERT: Z 840 ASN cc_start: 0.7795 (m110) cc_final: 0.7584 (m110) REVERT: Z 853 MET cc_start: 0.8317 (mmt) cc_final: 0.7939 (mmm) REVERT: Z 857 LEU cc_start: 0.8571 (mp) cc_final: 0.8322 (mm) REVERT: Z 874 ASP cc_start: 0.8032 (m-30) cc_final: 0.7695 (m-30) REVERT: Z 941 MET cc_start: 0.7904 (mmt) cc_final: 0.7683 (mmt) REVERT: Z 960 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8603 (tp) REVERT: Z 964 LYS cc_start: 0.8709 (ttmm) cc_final: 0.8406 (mmmm) REVERT: Z 996 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7633 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8826 (mttt) cc_final: 0.8453 (ttmm) REVERT: Z 1029 LYS cc_start: 0.8516 (mmtm) cc_final: 0.8140 (mmtm) REVERT: Z 1069 ARG cc_start: 0.8178 (mtp180) cc_final: 0.7742 (mtp180) REVERT: Z 1085 ARG cc_start: 0.8078 (ttp-110) cc_final: 0.7819 (mtm110) REVERT: Z 1106 ASP cc_start: 0.7955 (t0) cc_final: 0.7739 (t0) REVERT: Z 1120 ASP cc_start: 0.8396 (t0) cc_final: 0.8092 (t0) REVERT: Z 1131 GLU cc_start: 0.7899 (tp30) cc_final: 0.7524 (tp30) REVERT: Z 1160 ASP cc_start: 0.8366 (t0) cc_final: 0.7961 (t0) REVERT: Z 1216 TYR cc_start: 0.6816 (t80) cc_final: 0.6605 (t80) REVERT: a 134 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7551 (mt-10) REVERT: A 245 ASP cc_start: 0.7923 (t0) cc_final: 0.7452 (t0) REVERT: A 260 ARG cc_start: 0.8929 (OUTLIER) cc_final: 0.8632 (mtm180) REVERT: A 274 LYS cc_start: 0.8424 (ttmm) cc_final: 0.8123 (mtpp) REVERT: A 287 GLU cc_start: 0.7726 (mm-30) cc_final: 0.7382 (mm-30) REVERT: A 344 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7711 (mt-10) REVERT: A 432 SER cc_start: 0.8417 (p) cc_final: 0.8184 (m) REVERT: A 437 ARG cc_start: 0.8174 (OUTLIER) cc_final: 0.7951 (ptm160) REVERT: A 440 THR cc_start: 0.8731 (OUTLIER) cc_final: 0.8501 (m) REVERT: A 512 ILE cc_start: 0.8826 (mm) cc_final: 0.8611 (mt) REVERT: A 554 VAL cc_start: 0.9059 (OUTLIER) cc_final: 0.8845 (t) REVERT: A 577 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7314 (mm-30) REVERT: A 659 GLN cc_start: 0.8236 (tt0) cc_final: 0.8032 (tt0) REVERT: A 676 GLU cc_start: 0.7689 (tt0) cc_final: 0.7445 (tm-30) REVERT: A 734 MET cc_start: 0.8775 (tpp) cc_final: 0.8382 (ttm) REVERT: A 760 ASN cc_start: 0.7930 (t0) cc_final: 0.7674 (t0) REVERT: A 899 ASP cc_start: 0.8151 (t0) cc_final: 0.7872 (t70) REVERT: A 902 LEU cc_start: 0.8603 (mm) cc_final: 0.8363 (mt) REVERT: A 907 LYS cc_start: 0.6084 (ttpp) cc_final: 0.5639 (tppp) REVERT: A 923 LEU cc_start: 0.8559 (tp) cc_final: 0.8312 (tt) REVERT: A 927 ASP cc_start: 0.8452 (p0) cc_final: 0.8209 (p0) REVERT: A 934 ASP cc_start: 0.8258 (p0) cc_final: 0.8057 (p0) REVERT: A 947 ASP cc_start: 0.7892 (t0) cc_final: 0.7574 (t0) REVERT: B 53 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7424 (mt-10) REVERT: B 62 SER cc_start: 0.8691 (m) cc_final: 0.8450 (p) REVERT: B 70 LYS cc_start: 0.7877 (mmtt) cc_final: 0.7607 (mmtt) REVERT: B 90 LYS cc_start: 0.8390 (tptp) cc_final: 0.8125 (mtpp) REVERT: B 94 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7763 (mp0) REVERT: B 102 LYS cc_start: 0.8486 (mttm) cc_final: 0.8216 (mtpp) REVERT: B 154 MET cc_start: 0.8545 (mmm) cc_final: 0.8273 (mmt) REVERT: B 209 ASP cc_start: 0.8229 (p0) cc_final: 0.7970 (p0) REVERT: B 268 SER cc_start: 0.8687 (OUTLIER) cc_final: 0.8448 (t) REVERT: B 282 TYR cc_start: 0.8907 (t80) cc_final: 0.8544 (t80) REVERT: B 285 ARG cc_start: 0.8236 (mmm160) cc_final: 0.7885 (mmp-170) REVERT: B 349 VAL cc_start: 0.8227 (OUTLIER) cc_final: 0.7957 (p) REVERT: B 362 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7972 (mt-10) REVERT: B 400 ILE cc_start: 0.8216 (mm) cc_final: 0.7941 (mt) REVERT: B 472 MET cc_start: 0.8574 (tpt) cc_final: 0.8288 (tpt) REVERT: B 507 ASN cc_start: 0.8512 (t0) cc_final: 0.8060 (t0) REVERT: B 574 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7462 (mtm-85) REVERT: B 581 GLN cc_start: 0.8627 (tt0) cc_final: 0.8374 (tt0) REVERT: B 603 LEU cc_start: 0.9001 (mt) cc_final: 0.8780 (mt) REVERT: B 609 LYS cc_start: 0.8605 (tppt) cc_final: 0.8382 (mttp) REVERT: B 649 ASP cc_start: 0.8420 (m-30) cc_final: 0.8206 (m-30) REVERT: B 660 ILE cc_start: 0.8867 (OUTLIER) cc_final: 0.8625 (mt) REVERT: B 744 THR cc_start: 0.8996 (t) cc_final: 0.8723 (p) REVERT: B 793 MET cc_start: 0.8786 (ttt) cc_final: 0.8566 (ttt) REVERT: B 794 ILE cc_start: 0.8518 (mp) cc_final: 0.8301 (mm) REVERT: B 900 LYS cc_start: 0.8111 (mmtm) cc_final: 0.7805 (mtpp) REVERT: B 901 LYS cc_start: 0.8263 (mttt) cc_final: 0.7944 (mttm) REVERT: B 911 SER cc_start: 0.8764 (t) cc_final: 0.8368 (p) REVERT: B 912 TYR cc_start: 0.8784 (m-80) cc_final: 0.8515 (m-80) REVERT: B 930 ARG cc_start: 0.8314 (mtp85) cc_final: 0.8087 (ttm110) REVERT: B 947 ASP cc_start: 0.8233 (m-30) cc_final: 0.7984 (m-30) REVERT: B 950 VAL cc_start: 0.8893 (OUTLIER) cc_final: 0.8591 (t) REVERT: A1 240 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8355 (mppt) REVERT: A1 268 SER cc_start: 0.8621 (t) cc_final: 0.8310 (p) REVERT: A1 339 ASP cc_start: 0.8271 (m-30) cc_final: 0.7951 (m-30) REVERT: A1 362 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7780 (mt-10) REVERT: A1 395 LYS cc_start: 0.8876 (ttmm) cc_final: 0.8636 (tttt) REVERT: A1 439 THR cc_start: 0.8531 (t) cc_final: 0.8277 (p) REVERT: A1 506 THR cc_start: 0.7958 (OUTLIER) cc_final: 0.7647 (m) REVERT: A1 508 THR cc_start: 0.8076 (m) cc_final: 0.7851 (m) REVERT: A1 566 LEU cc_start: 0.8642 (mt) cc_final: 0.8386 (mm) REVERT: A1 607 ARG cc_start: 0.8320 (OUTLIER) cc_final: 0.7953 (ttt-90) REVERT: A1 696 LYS cc_start: 0.8560 (tppp) cc_final: 0.8077 (tppp) REVERT: A1 703 GLU cc_start: 0.7451 (mm-30) cc_final: 0.7138 (mm-30) REVERT: A1 704 ARG cc_start: 0.8526 (tpp-160) cc_final: 0.8244 (ttm-80) REVERT: A1 840 ASP cc_start: 0.8048 (p0) cc_final: 0.7661 (p0) REVERT: A1 904 TYR cc_start: 0.8671 (m-10) cc_final: 0.8434 (m-80) REVERT: A1 907 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.8047 (mttp) REVERT: A1 911 SER cc_start: 0.8853 (p) cc_final: 0.8611 (t) REVERT: A1 913 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.7828 (mtm180) REVERT: B1 48 ARG cc_start: 0.6430 (mtm180) cc_final: 0.4884 (mtm110) REVERT: B1 60 LEU cc_start: 0.8936 (tp) cc_final: 0.8723 (tt) REVERT: B1 66 ASP cc_start: 0.8094 (t0) cc_final: 0.7884 (t0) REVERT: B1 78 ASP cc_start: 0.8199 (t0) cc_final: 0.7940 (t0) REVERT: B1 105 GLU cc_start: 0.7945 (tt0) cc_final: 0.7677 (tt0) REVERT: B1 113 THR cc_start: 0.8531 (m) cc_final: 0.8283 (p) REVERT: B1 115 LYS cc_start: 0.8464 (mttt) cc_final: 0.8263 (mtmm) REVERT: B1 154 MET cc_start: 0.8538 (tpp) cc_final: 0.8331 (mmm) REVERT: B1 184 ILE cc_start: 0.8542 (OUTLIER) cc_final: 0.8309 (pt) REVERT: B1 194 VAL cc_start: 0.8834 (t) cc_final: 0.8477 (p) REVERT: B1 235 LYS cc_start: 0.8586 (tttt) cc_final: 0.8270 (ttpp) REVERT: B1 240 LYS cc_start: 0.8589 (mptp) cc_final: 0.8232 (mptp) REVERT: B1 255 SER cc_start: 0.8480 (t) cc_final: 0.8257 (t) REVERT: B1 357 ARG cc_start: 0.8328 (mtp85) cc_final: 0.8092 (mtt-85) REVERT: B1 433 MET cc_start: 0.6703 (tmt) cc_final: 0.6270 (tmt) REVERT: B1 434 LEU cc_start: 0.6457 (OUTLIER) cc_final: 0.5804 (mm) REVERT: B1 544 SER cc_start: 0.8146 (p) cc_final: 0.7903 (p) REVERT: B1 569 LYS cc_start: 0.8662 (mttp) cc_final: 0.8434 (mttm) REVERT: B1 581 GLN cc_start: 0.8544 (tt0) cc_final: 0.8281 (tt0) REVERT: B1 586 ARG cc_start: 0.8796 (mmm160) cc_final: 0.8529 (mmt180) REVERT: B1 664 ASP cc_start: 0.7516 (t0) cc_final: 0.7168 (t0) REVERT: B1 686 ARG cc_start: 0.8161 (ttm110) cc_final: 0.7904 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8042 (t0) cc_final: 0.7755 (t0) REVERT: B1 740 ILE cc_start: 0.8493 (OUTLIER) cc_final: 0.8099 (mp) REVERT: B1 754 ASP cc_start: 0.7988 (t70) cc_final: 0.7720 (t70) REVERT: B1 778 ARG cc_start: 0.8522 (mmp80) cc_final: 0.8109 (mmp80) REVERT: B1 793 MET cc_start: 0.8820 (OUTLIER) cc_final: 0.7953 (ttm) REVERT: B1 795 MET cc_start: 0.8370 (mtp) cc_final: 0.8104 (mtt) REVERT: B1 801 VAL cc_start: 0.8806 (p) cc_final: 0.8606 (m) REVERT: B1 811 ASP cc_start: 0.8016 (m-30) cc_final: 0.7712 (m-30) REVERT: B1 818 LEU cc_start: 0.8919 (mm) cc_final: 0.8640 (mt) REVERT: B1 820 ARG cc_start: 0.7894 (ttm170) cc_final: 0.7581 (ttm-80) REVERT: B1 837 MET cc_start: 0.8291 (mmp) cc_final: 0.7840 (mmp) REVERT: B1 857 ASN cc_start: 0.8851 (OUTLIER) cc_final: 0.8541 (m110) REVERT: B1 859 SER cc_start: 0.8493 (t) cc_final: 0.8194 (p) REVERT: B1 876 LEU cc_start: 0.8888 (tp) cc_final: 0.8665 (tt) REVERT: B1 906 SER cc_start: 0.8875 (m) cc_final: 0.8576 (t) REVERT: B1 942 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8579 (mtt180) REVERT: B1 943 VAL cc_start: 0.8713 (OUTLIER) cc_final: 0.8440 (m) REVERT: B1 946 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8228 (mtmt) REVERT: B1 950 VAL cc_start: 0.8987 (OUTLIER) cc_final: 0.8683 (t) REVERT: A2 195 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8433 (tt) REVERT: A2 287 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.7357 (tp30) REVERT: A2 412 SER cc_start: 0.8536 (t) cc_final: 0.8330 (m) REVERT: A2 512 ILE cc_start: 0.8549 (mm) cc_final: 0.8337 (mp) REVERT: A2 534 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7891 (mm-30) REVERT: A2 545 VAL cc_start: 0.8807 (OUTLIER) cc_final: 0.8591 (m) REVERT: A2 569 LYS cc_start: 0.8818 (ptpt) cc_final: 0.8605 (ptpp) REVERT: A2 574 ARG cc_start: 0.7870 (ttm110) cc_final: 0.7532 (mmm-85) REVERT: A2 602 PHE cc_start: 0.8897 (t80) cc_final: 0.8608 (t80) REVERT: A2 604 ARG cc_start: 0.7636 (ttm-80) cc_final: 0.7206 (mtp85) REVERT: A2 635 SER cc_start: 0.8971 (t) cc_final: 0.8679 (m) REVERT: A2 652 SER cc_start: 0.8698 (p) cc_final: 0.8400 (m) REVERT: A2 661 ASN cc_start: 0.8427 (p0) cc_final: 0.8143 (p0) REVERT: A2 673 GLU cc_start: 0.7763 (mt-10) cc_final: 0.7531 (mt-10) REVERT: A2 801 VAL cc_start: 0.8693 (OUTLIER) cc_final: 0.8442 (m) REVERT: A2 837 MET cc_start: 0.8449 (tpt) cc_final: 0.8028 (mmm) REVERT: A2 859 SER cc_start: 0.8542 (p) cc_final: 0.8307 (t) REVERT: A2 892 ILE cc_start: 0.8477 (OUTLIER) cc_final: 0.8198 (mt) REVERT: A2 947 ASP cc_start: 0.8110 (t0) cc_final: 0.7644 (t0) REVERT: B2 33 THR cc_start: 0.8127 (OUTLIER) cc_final: 0.7723 (p) REVERT: B2 54 ILE cc_start: 0.8734 (mt) cc_final: 0.8505 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6909 (OUTLIER) cc_final: 0.5892 (mmtt) REVERT: B2 78 ASP cc_start: 0.8339 (t0) cc_final: 0.8031 (t0) REVERT: B2 82 LYS cc_start: 0.8509 (mtmm) cc_final: 0.8248 (mttp) REVERT: B2 94 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7126 (mm-30) REVERT: B2 97 LYS cc_start: 0.8321 (mmtm) cc_final: 0.8053 (mmtm) REVERT: B2 123 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8069 (ttpt) REVERT: B2 249 ASN cc_start: 0.8784 (m-40) cc_final: 0.8577 (m-40) REVERT: B2 354 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8145 (ptt180) REVERT: B2 360 GLU cc_start: 0.7009 (tm-30) cc_final: 0.6500 (tm-30) REVERT: B2 397 MET cc_start: 0.8959 (mmp) cc_final: 0.8720 (mmm) REVERT: B2 460 ARG cc_start: 0.8121 (mtm-85) cc_final: 0.7751 (mtm180) REVERT: B2 461 ILE cc_start: 0.9008 (OUTLIER) cc_final: 0.8730 (tt) REVERT: B2 507 ASN cc_start: 0.8604 (t0) cc_final: 0.8266 (t0) REVERT: B2 526 ARG cc_start: 0.8712 (mtm-85) cc_final: 0.8392 (mtt-85) REVERT: B2 534 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7490 (mt-10) REVERT: B2 569 LYS cc_start: 0.8979 (mtmm) cc_final: 0.8667 (mtmm) REVERT: B2 604 ARG cc_start: 0.8324 (ttm-80) cc_final: 0.7875 (mtt-85) REVERT: B2 608 ASP cc_start: 0.7997 (m-30) cc_final: 0.7778 (m-30) REVERT: B2 664 ASP cc_start: 0.8093 (t70) cc_final: 0.7840 (t70) REVERT: B2 680 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7795 (mt-10) REVERT: B2 691 SER cc_start: 0.9020 (t) cc_final: 0.8701 (m) REVERT: B2 712 HIS cc_start: 0.8674 (t70) cc_final: 0.8379 (t-170) REVERT: B2 754 ASP cc_start: 0.8186 (t70) cc_final: 0.7912 (t0) REVERT: B2 865 THR cc_start: 0.8552 (t) cc_final: 0.8278 (p) REVERT: B2 880 ASP cc_start: 0.7044 (p0) cc_final: 0.6839 (p0) REVERT: B2 896 ASN cc_start: 0.8173 (m-40) cc_final: 0.7600 (m-40) REVERT: B2 943 VAL cc_start: 0.8851 (p) cc_final: 0.8582 (m) REVERT: A3 245 ASP cc_start: 0.7869 (m-30) cc_final: 0.7471 (m-30) REVERT: A3 333 LYS cc_start: 0.8640 (mttt) cc_final: 0.8437 (mtmm) REVERT: A3 362 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8086 (mt-10) REVERT: A3 433 MET cc_start: 0.8443 (mtm) cc_final: 0.8200 (mtp) REVERT: A3 577 GLU cc_start: 0.7267 (tm-30) cc_final: 0.6996 (tm-30) REVERT: A3 581 GLN cc_start: 0.8773 (tt0) cc_final: 0.8531 (tt0) REVERT: A3 672 LYS cc_start: 0.8446 (ttmm) cc_final: 0.8114 (ttmm) REVERT: A3 673 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7279 (mt-10) REVERT: A3 691 SER cc_start: 0.8740 (t) cc_final: 0.8506 (m) REVERT: A3 743 THR cc_start: 0.8745 (m) cc_final: 0.8401 (p) REVERT: A3 760 ASN cc_start: 0.7895 (t0) cc_final: 0.7471 (t0) REVERT: A3 772 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8050 (mpt) REVERT: A3 776 SER cc_start: 0.8865 (m) cc_final: 0.8645 (p) REVERT: A3 859 SER cc_start: 0.8715 (t) cc_final: 0.8240 (p) REVERT: A3 861 ASP cc_start: 0.8093 (m-30) cc_final: 0.7601 (m-30) REVERT: A3 863 MET cc_start: 0.8155 (OUTLIER) cc_final: 0.7703 (mtt) REVERT: A3 908 MET cc_start: 0.8193 (mtp) cc_final: 0.7985 (mtt) REVERT: A3 941 SER cc_start: 0.8682 (p) cc_final: 0.8449 (m) REVERT: B3 33 THR cc_start: 0.8263 (OUTLIER) cc_final: 0.7996 (p) REVERT: B3 48 ARG cc_start: 0.5935 (OUTLIER) cc_final: 0.5312 (mtm-85) REVERT: B3 61 SER cc_start: 0.8656 (OUTLIER) cc_final: 0.8350 (p) REVERT: B3 63 LYS cc_start: 0.6994 (tmtt) cc_final: 0.5853 (mtpt) REVERT: B3 102 LYS cc_start: 0.8253 (mmtp) cc_final: 0.7967 (mttp) REVERT: B3 113 THR cc_start: 0.8703 (m) cc_final: 0.8370 (p) REVERT: B3 114 ILE cc_start: 0.8933 (pt) cc_final: 0.8677 (pt) REVERT: B3 122 ASP cc_start: 0.8109 (m-30) cc_final: 0.7856 (m-30) REVERT: B3 144 GLU cc_start: 0.7921 (tm-30) cc_final: 0.7366 (tm-30) REVERT: B3 274 LYS cc_start: 0.8186 (mttt) cc_final: 0.7931 (mttm) REVERT: B3 337 LYS cc_start: 0.8782 (mtpp) cc_final: 0.8531 (mtmm) REVERT: B3 387 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7283 (mm-30) REVERT: B3 541 ILE cc_start: 0.8845 (mm) cc_final: 0.8607 (mt) REVERT: B3 637 ARG cc_start: 0.7945 (mtm110) cc_final: 0.7575 (mtm110) REVERT: B3 661 ASN cc_start: 0.7992 (OUTLIER) cc_final: 0.7700 (t0) REVERT: B3 732 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7533 (mt-10) REVERT: B3 754 ASP cc_start: 0.7967 (t70) cc_final: 0.7687 (t0) REVERT: B3 853 ASP cc_start: 0.7786 (t0) cc_final: 0.7558 (t0) REVERT: B3 900 LYS cc_start: 0.8227 (mptt) cc_final: 0.8017 (mptt) REVERT: B3 926 SER cc_start: 0.8644 (m) cc_final: 0.8367 (p) REVERT: B3 943 VAL cc_start: 0.8684 (OUTLIER) cc_final: 0.8444 (m) REVERT: B3 946 LYS cc_start: 0.8215 (mtmm) cc_final: 0.7983 (mtmm) REVERT: A4 245 ASP cc_start: 0.7832 (t0) cc_final: 0.7525 (t0) REVERT: A4 253 ASP cc_start: 0.7943 (t0) cc_final: 0.7637 (t0) REVERT: A4 268 SER cc_start: 0.8619 (t) cc_final: 0.8215 (p) REVERT: A4 270 ARG cc_start: 0.7890 (mmt180) cc_final: 0.7402 (mmt180) REVERT: A4 328 GLN cc_start: 0.8584 (OUTLIER) cc_final: 0.8309 (tt0) REVERT: A4 343 ARG cc_start: 0.8175 (ttm-80) cc_final: 0.7966 (ttm-80) REVERT: A4 344 GLU cc_start: 0.7961 (tt0) cc_final: 0.7751 (tt0) REVERT: A4 360 GLU cc_start: 0.7231 (mp0) cc_final: 0.6438 (mp0) REVERT: A4 372 LEU cc_start: 0.8575 (mp) cc_final: 0.8099 (mt) REVERT: A4 398 SER cc_start: 0.8720 (m) cc_final: 0.8490 (t) REVERT: A4 437 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.8064 (mtt-85) REVERT: A4 461 ILE cc_start: 0.8837 (tp) cc_final: 0.8527 (pt) REVERT: A4 506 THR cc_start: 0.8482 (OUTLIER) cc_final: 0.8164 (p) REVERT: A4 523 MET cc_start: 0.8229 (OUTLIER) cc_final: 0.7972 (ttm) REVERT: A4 543 MET cc_start: 0.8667 (mtm) cc_final: 0.8397 (mtp) REVERT: A4 554 VAL cc_start: 0.8878 (m) cc_final: 0.8589 (p) REVERT: A4 589 ASN cc_start: 0.7735 (t0) cc_final: 0.7152 (t0) REVERT: A4 604 ARG cc_start: 0.7476 (OUTLIER) cc_final: 0.7250 (tpp80) REVERT: A4 624 TYR cc_start: 0.8458 (m-80) cc_final: 0.8186 (m-80) REVERT: A4 704 ARG cc_start: 0.8512 (mtt90) cc_final: 0.8233 (mtt-85) REVERT: A4 716 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8127 (tt) REVERT: A4 717 ASN cc_start: 0.8320 (m-40) cc_final: 0.8114 (m110) REVERT: A4 734 MET cc_start: 0.8358 (OUTLIER) cc_final: 0.8095 (ttt) REVERT: A4 751 ASN cc_start: 0.8187 (m-40) cc_final: 0.7949 (m110) REVERT: A4 791 GLU cc_start: 0.7889 (pt0) cc_final: 0.7668 (pt0) REVERT: A4 793 MET cc_start: 0.8706 (ttp) cc_final: 0.8439 (ttm) REVERT: A4 804 ASP cc_start: 0.7842 (OUTLIER) cc_final: 0.7586 (m-30) REVERT: A4 839 GLU cc_start: 0.7450 (mp0) cc_final: 0.6425 (mp0) REVERT: A4 853 ASP cc_start: 0.7443 (t70) cc_final: 0.7077 (t0) REVERT: A4 859 SER cc_start: 0.8647 (t) cc_final: 0.8334 (p) REVERT: A4 872 LYS cc_start: 0.8591 (ttpt) cc_final: 0.8368 (tttp) REVERT: A4 880 ASP cc_start: 0.7996 (m-30) cc_final: 0.7743 (m-30) REVERT: A4 897 ARG cc_start: 0.7534 (tpp80) cc_final: 0.7192 (tpp80) REVERT: A4 899 ASP cc_start: 0.8041 (t0) cc_final: 0.7786 (t0) REVERT: A4 904 TYR cc_start: 0.8234 (m-10) cc_final: 0.8000 (m-80) REVERT: A4 936 VAL cc_start: 0.8681 (p) cc_final: 0.8361 (t) REVERT: A4 947 ASP cc_start: 0.7610 (t70) cc_final: 0.7272 (t70) REVERT: B4 53 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7285 (mt-10) REVERT: B4 63 LYS cc_start: 0.4763 (mmtt) cc_final: 0.2425 (ptmm) REVERT: B4 70 LYS cc_start: 0.8527 (ptpt) cc_final: 0.8152 (ptmm) REVERT: B4 72 THR cc_start: 0.8487 (OUTLIER) cc_final: 0.8105 (p) REVERT: B4 102 LYS cc_start: 0.8404 (mtpp) cc_final: 0.8081 (mtpp) REVERT: B4 135 VAL cc_start: 0.9135 (t) cc_final: 0.8895 (p) REVERT: B4 194 VAL cc_start: 0.8811 (t) cc_final: 0.8484 (p) REVERT: B4 198 SER cc_start: 0.8563 (t) cc_final: 0.8163 (t) REVERT: B4 219 ILE cc_start: 0.8701 (OUTLIER) cc_final: 0.8472 (mp) REVERT: B4 249 ASN cc_start: 0.8679 (m-40) cc_final: 0.8360 (m-40) REVERT: B4 252 THR cc_start: 0.8512 (m) cc_final: 0.8273 (t) REVERT: B4 258 ASP cc_start: 0.7855 (t0) cc_final: 0.7613 (t0) REVERT: B4 337 LYS cc_start: 0.8643 (mttt) cc_final: 0.8367 (mtpp) REVERT: B4 354 ARG cc_start: 0.8210 (ttp80) cc_final: 0.7679 (ttp-170) REVERT: B4 528 GLN cc_start: 0.8757 (OUTLIER) cc_final: 0.8486 (tp-100) REVERT: B4 563 ILE cc_start: 0.8897 (mm) cc_final: 0.8669 (mt) REVERT: B4 569 LYS cc_start: 0.8543 (ttmm) cc_final: 0.8328 (mtmm) REVERT: B4 615 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8107 (mtm180) REVERT: B4 664 ASP cc_start: 0.7760 (t70) cc_final: 0.7488 (t0) REVERT: B4 673 GLU cc_start: 0.7862 (tp30) cc_final: 0.7625 (tp30) REVERT: B4 727 LYS cc_start: 0.8486 (OUTLIER) cc_final: 0.8266 (pttt) REVERT: B4 784 SER cc_start: 0.8628 (p) cc_final: 0.8385 (m) REVERT: B4 793 MET cc_start: 0.8563 (OUTLIER) cc_final: 0.8340 (ttp) REVERT: B4 799 ILE cc_start: 0.8548 (pt) cc_final: 0.8243 (mt) REVERT: B4 818 LEU cc_start: 0.8990 (mm) cc_final: 0.8742 (mt) REVERT: B4 875 ILE cc_start: 0.8403 (OUTLIER) cc_final: 0.8004 (mt) REVERT: B4 943 VAL cc_start: 0.8803 (OUTLIER) cc_final: 0.8511 (m) outliers start: 449 outliers final: 256 residues processed: 2670 average time/residue: 1.5423 time to fit residues: 5460.6144 Evaluate side-chains 2761 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 2442 time to evaluate : 6.674 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 239 GLU Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 590 LEU Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 752 GLU Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 798 ILE Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 949 GLU Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1071 THR Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 260 ARG Chi-restraints excluded: chain A residue 307 ASP Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 398 SER Chi-restraints excluded: chain A residue 437 ARG Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 546 GLU Chi-restraints excluded: chain A residue 554 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 753 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 845 ILE Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 69 ASP Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 817 SER Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 234 ASN Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 344 GLU Chi-restraints excluded: chain A1 residue 506 THR Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 567 THR Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 660 ILE Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 705 THR Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 926 SER Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 164 VAL Chi-restraints excluded: chain B1 residue 184 ILE Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 434 LEU Chi-restraints excluded: chain B1 residue 509 THR Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 573 ASP Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 805 ASP Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 857 ASN Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 939 SER Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 298 SER Chi-restraints excluded: chain A2 residue 307 ASP Chi-restraints excluded: chain A2 residue 398 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 509 THR Chi-restraints excluded: chain A2 residue 515 ASN Chi-restraints excluded: chain A2 residue 545 VAL Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 918 THR Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 41 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 123 LYS Chi-restraints excluded: chain B2 residue 124 LEU Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 307 ASP Chi-restraints excluded: chain B2 residue 351 LYS Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 461 ILE Chi-restraints excluded: chain B2 residue 470 ASN Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 581 GLN Chi-restraints excluded: chain B2 residue 603 LEU Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 200 ASN Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 584 VAL Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 642 GLU Chi-restraints excluded: chain A3 residue 652 SER Chi-restraints excluded: chain A3 residue 695 VAL Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 803 VAL Chi-restraints excluded: chain A3 residue 816 THR Chi-restraints excluded: chain A3 residue 842 ASP Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 846 SER Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 61 SER Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 234 ASN Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 661 ASN Chi-restraints excluded: chain B3 residue 732 GLU Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 328 GLN Chi-restraints excluded: chain A4 residue 397 MET Chi-restraints excluded: chain A4 residue 437 ARG Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 584 VAL Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 716 LEU Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 734 MET Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 845 ILE Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 914 LEU Chi-restraints excluded: chain B4 residue 20 VAL Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 41 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 219 ILE Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 523 MET Chi-restraints excluded: chain B4 residue 528 GLN Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 793 MET Chi-restraints excluded: chain B4 residue 857 ASN Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 885 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 902 LEU Chi-restraints excluded: chain B4 residue 929 MET Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 774 optimal weight: 5.9990 chunk 527 optimal weight: 7.9990 chunk 13 optimal weight: 9.9990 chunk 692 optimal weight: 6.9990 chunk 383 optimal weight: 10.0000 chunk 793 optimal weight: 0.0270 chunk 642 optimal weight: 0.7980 chunk 1 optimal weight: 6.9990 chunk 474 optimal weight: 8.9990 chunk 834 optimal weight: 8.9990 chunk 234 optimal weight: 6.9990 overall best weight: 4.1644 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 136 ASN ** Z 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 318 HIS ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z1175 ASN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 231 GLN B 527 ASN ** A1 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 402 ASN A1 429 GLN A1 583 GLN A1 589 ASN A1 644 ASN A1 800 ASN A1 909 ASN B1 181 HIS B1 857 ASN B1 898 ASN A2 249 ASN A2 583 GLN B2 21 GLN B2 352 GLN B2 442 ASN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 299 GLN A3 651 HIS A3 751 ASN A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 116 ASN B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 651 HIS B3 659 GLN B3 898 ASN B3 909 ASN A4 200 ASN ** A4 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 514 ASN A4 651 HIS A4 659 GLN B4 44 ASN B4 181 HIS B4 442 ASN B4 528 GLN B4 751 ASN B4 857 ASN B4 883 ASN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.2668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 79089 Z= 0.321 Angle : 0.498 8.806 107324 Z= 0.263 Chirality : 0.042 0.173 12073 Planarity : 0.004 0.061 13915 Dihedral : 4.022 56.931 10713 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 5.54 % Allowed : 26.00 % Favored : 68.46 % 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: 1.27 (0.08), residues: 9642 helix: 1.94 (0.08), residues: 4332 sheet: 0.43 (0.17), residues: 915 loop : -0.13 (0.09), residues: 4395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPA2 614 HIS 0.011 0.001 HISA4 651 PHE 0.018 0.001 PHE Z 216 TYR 0.029 0.001 TYRA1 494 ARG 0.016 0.001 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2968 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 2491 time to evaluate : 7.042 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: Z 5 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.7154 (mp0) REVERT: Z 23 ASP cc_start: 0.8177 (m-30) cc_final: 0.7955 (m-30) REVERT: Z 28 GLN cc_start: 0.8362 (tm-30) cc_final: 0.8132 (tm-30) REVERT: Z 79 GLU cc_start: 0.7975 (mp0) cc_final: 0.7622 (mp0) REVERT: Z 106 ILE cc_start: 0.8713 (tt) cc_final: 0.8505 (pt) REVERT: Z 131 ASP cc_start: 0.7662 (m-30) cc_final: 0.7325 (m-30) REVERT: Z 155 GLU cc_start: 0.7234 (tp30) cc_final: 0.6633 (tp30) REVERT: Z 157 GLU cc_start: 0.7111 (mp0) cc_final: 0.5915 (mp0) REVERT: Z 178 GLU cc_start: 0.6074 (pp20) cc_final: 0.5316 (pm20) REVERT: Z 184 GLU cc_start: 0.7247 (tp30) cc_final: 0.6876 (tp30) REVERT: Z 201 LYS cc_start: 0.8264 (mmtt) cc_final: 0.8045 (mmtt) REVERT: Z 291 ASN cc_start: 0.8023 (m-40) cc_final: 0.7760 (m-40) REVERT: Z 307 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.8177 (mmtm) REVERT: Z 309 ARG cc_start: 0.7504 (mtp-110) cc_final: 0.7242 (ttm110) REVERT: Z 326 GLU cc_start: 0.7974 (mp0) cc_final: 0.7576 (mp0) REVERT: Z 331 SER cc_start: 0.8975 (t) cc_final: 0.8636 (p) REVERT: Z 346 LYS cc_start: 0.8388 (mttm) cc_final: 0.8158 (mttm) REVERT: Z 361 ASP cc_start: 0.7614 (p0) cc_final: 0.7385 (p0) REVERT: Z 365 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: Z 438 PHE cc_start: 0.8183 (t80) cc_final: 0.7871 (t80) REVERT: Z 448 VAL cc_start: 0.8423 (OUTLIER) cc_final: 0.7842 (p) REVERT: Z 449 TYR cc_start: 0.8279 (m-80) cc_final: 0.8049 (m-80) REVERT: Z 452 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7388 (mt-10) REVERT: Z 468 ASP cc_start: 0.7904 (m-30) cc_final: 0.7676 (m-30) REVERT: Z 490 ARG cc_start: 0.7884 (mtm-85) cc_final: 0.7308 (tpp80) REVERT: Z 496 GLU cc_start: 0.7620 (tm-30) cc_final: 0.6941 (tm-30) REVERT: Z 501 ARG cc_start: 0.8276 (tmm-80) cc_final: 0.7945 (ttp80) REVERT: Z 522 LYS cc_start: 0.7854 (tptp) cc_final: 0.7393 (tttp) REVERT: Z 545 LYS cc_start: 0.8248 (mmtp) cc_final: 0.7518 (mmtp) REVERT: Z 548 ASP cc_start: 0.7842 (m-30) cc_final: 0.7319 (m-30) REVERT: Z 618 ASP cc_start: 0.8255 (t0) cc_final: 0.7983 (t0) REVERT: Z 637 VAL cc_start: 0.8674 (OUTLIER) cc_final: 0.8236 (m) REVERT: Z 654 LYS cc_start: 0.8182 (tptp) cc_final: 0.7425 (tptp) REVERT: Z 661 ARG cc_start: 0.8575 (mtt90) cc_final: 0.7990 (mtt-85) REVERT: Z 674 LEU cc_start: 0.8471 (mt) cc_final: 0.8265 (mp) REVERT: Z 686 ASP cc_start: 0.8399 (m-30) cc_final: 0.8115 (m-30) REVERT: Z 693 MET cc_start: 0.8316 (tpp) cc_final: 0.8108 (tpp) REVERT: Z 700 LYS cc_start: 0.8383 (mtmt) cc_final: 0.8131 (mtpm) REVERT: Z 709 GLU cc_start: 0.7162 (mp0) cc_final: 0.6504 (mp0) REVERT: Z 721 GLN cc_start: 0.7641 (tm-30) cc_final: 0.7245 (tm-30) REVERT: Z 762 ASP cc_start: 0.7457 (t0) cc_final: 0.7043 (t0) REVERT: Z 768 ARG cc_start: 0.8506 (ttp-110) cc_final: 0.8216 (ttp80) REVERT: Z 787 MET cc_start: 0.6110 (mtt) cc_final: 0.5826 (mtm) REVERT: Z 827 PHE cc_start: 0.8734 (m-80) cc_final: 0.8527 (m-80) REVERT: Z 837 SER cc_start: 0.8027 (m) cc_final: 0.7743 (p) REVERT: Z 840 ASN cc_start: 0.7782 (m110) cc_final: 0.7571 (m110) REVERT: Z 853 MET cc_start: 0.8338 (mmt) cc_final: 0.7935 (mmm) REVERT: Z 857 LEU cc_start: 0.8617 (mp) cc_final: 0.8341 (mm) REVERT: Z 874 ASP cc_start: 0.8062 (m-30) cc_final: 0.7702 (m-30) REVERT: Z 876 LYS cc_start: 0.8836 (mttt) cc_final: 0.8602 (mttm) REVERT: Z 941 MET cc_start: 0.7912 (mmt) cc_final: 0.7694 (mmt) REVERT: Z 960 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8599 (tp) REVERT: Z 968 ASP cc_start: 0.7792 (m-30) cc_final: 0.7525 (m-30) REVERT: Z 996 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7638 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8856 (mttt) cc_final: 0.8627 (mttt) REVERT: Z 1002 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8334 (mt) REVERT: Z 1029 LYS cc_start: 0.8514 (mmtm) cc_final: 0.8137 (mmtm) REVERT: Z 1069 ARG cc_start: 0.8205 (mtp180) cc_final: 0.7914 (mtm180) REVERT: Z 1085 ARG cc_start: 0.8107 (ttp-110) cc_final: 0.7876 (mtm110) REVERT: Z 1106 ASP cc_start: 0.7973 (t0) cc_final: 0.7741 (t0) REVERT: Z 1120 ASP cc_start: 0.8404 (t0) cc_final: 0.8094 (t0) REVERT: Z 1131 GLU cc_start: 0.7890 (tp30) cc_final: 0.7540 (tp30) REVERT: Z 1160 ASP cc_start: 0.8364 (t0) cc_final: 0.7976 (t0) REVERT: Z 1210 LYS cc_start: 0.8981 (tttp) cc_final: 0.8578 (tttm) REVERT: Z 1216 TYR cc_start: 0.6838 (t80) cc_final: 0.6628 (t80) REVERT: a 134 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7548 (mt-10) REVERT: A 240 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8528 (mptm) REVERT: A 245 ASP cc_start: 0.7929 (t0) cc_final: 0.7448 (t0) REVERT: A 274 LYS cc_start: 0.8388 (ttmm) cc_final: 0.8074 (mtpp) REVERT: A 287 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7359 (mm-30) REVERT: A 344 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7766 (mt-10) REVERT: A 432 SER cc_start: 0.8432 (p) cc_final: 0.8220 (m) REVERT: A 437 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7977 (ptm160) REVERT: A 440 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8529 (m) REVERT: A 512 ILE cc_start: 0.8803 (mm) cc_final: 0.8598 (mm) REVERT: A 577 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7315 (mm-30) REVERT: A 659 GLN cc_start: 0.8228 (tt0) cc_final: 0.8023 (tt0) REVERT: A 676 GLU cc_start: 0.7693 (tt0) cc_final: 0.7442 (tm-30) REVERT: A 734 MET cc_start: 0.8781 (tpp) cc_final: 0.8342 (ttm) REVERT: A 760 ASN cc_start: 0.7865 (t0) cc_final: 0.7594 (t0) REVERT: A 899 ASP cc_start: 0.8180 (t0) cc_final: 0.7890 (t70) REVERT: A 907 LYS cc_start: 0.6089 (ttpp) cc_final: 0.5652 (tppp) REVERT: A 923 LEU cc_start: 0.8568 (tp) cc_final: 0.8292 (tt) REVERT: A 927 ASP cc_start: 0.8457 (p0) cc_final: 0.8221 (p0) REVERT: A 934 ASP cc_start: 0.8267 (p0) cc_final: 0.8028 (p0) REVERT: A 947 ASP cc_start: 0.7895 (t0) cc_final: 0.7576 (t0) REVERT: B 53 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7460 (mt-10) REVERT: B 62 SER cc_start: 0.8692 (m) cc_final: 0.8460 (p) REVERT: B 70 LYS cc_start: 0.7890 (mmtt) cc_final: 0.7614 (mmtt) REVERT: B 90 LYS cc_start: 0.8354 (tptp) cc_final: 0.8128 (mtpp) REVERT: B 94 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7778 (mp0) REVERT: B 102 LYS cc_start: 0.8501 (mttm) cc_final: 0.8256 (mtpp) REVERT: B 154 MET cc_start: 0.8572 (mmm) cc_final: 0.8350 (mmm) REVERT: B 209 ASP cc_start: 0.8180 (p0) cc_final: 0.7949 (p0) REVERT: B 245 ASP cc_start: 0.7933 (t0) cc_final: 0.7588 (t0) REVERT: B 268 SER cc_start: 0.8682 (OUTLIER) cc_final: 0.8453 (t) REVERT: B 282 TYR cc_start: 0.8909 (t80) cc_final: 0.8523 (t80) REVERT: B 284 ASP cc_start: 0.8129 (m-30) cc_final: 0.7911 (m-30) REVERT: B 285 ARG cc_start: 0.8237 (mmm160) cc_final: 0.7883 (mmp-170) REVERT: B 354 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.8444 (pmm-80) REVERT: B 362 GLU cc_start: 0.8237 (mt-10) cc_final: 0.7977 (mt-10) REVERT: B 400 ILE cc_start: 0.8252 (mm) cc_final: 0.7997 (mt) REVERT: B 507 ASN cc_start: 0.8522 (t0) cc_final: 0.8051 (t0) REVERT: B 574 ARG cc_start: 0.8505 (OUTLIER) cc_final: 0.7454 (mtm-85) REVERT: B 581 GLN cc_start: 0.8631 (tt0) cc_final: 0.8381 (tt0) REVERT: B 603 LEU cc_start: 0.9006 (mt) cc_final: 0.8799 (mt) REVERT: B 609 LYS cc_start: 0.8595 (tppt) cc_final: 0.8378 (mttp) REVERT: B 649 ASP cc_start: 0.8427 (m-30) cc_final: 0.8202 (m-30) REVERT: B 660 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8641 (mt) REVERT: B 900 LYS cc_start: 0.8133 (mmtm) cc_final: 0.7800 (mtpp) REVERT: B 901 LYS cc_start: 0.8300 (mttt) cc_final: 0.7956 (mttp) REVERT: B 911 SER cc_start: 0.8780 (t) cc_final: 0.8352 (p) REVERT: B 912 TYR cc_start: 0.8821 (m-80) cc_final: 0.8588 (m-80) REVERT: B 930 ARG cc_start: 0.8284 (mtp85) cc_final: 0.8062 (ttm110) REVERT: B 947 ASP cc_start: 0.8237 (m-30) cc_final: 0.8008 (m-30) REVERT: B 950 VAL cc_start: 0.8898 (OUTLIER) cc_final: 0.8617 (t) REVERT: A1 240 LYS cc_start: 0.8763 (OUTLIER) cc_final: 0.8353 (mppt) REVERT: A1 268 SER cc_start: 0.8621 (t) cc_final: 0.8310 (p) REVERT: A1 339 ASP cc_start: 0.8301 (m-30) cc_final: 0.7984 (m-30) REVERT: A1 362 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7773 (mt-10) REVERT: A1 395 LYS cc_start: 0.8872 (ttmm) cc_final: 0.8627 (tttt) REVERT: A1 439 THR cc_start: 0.8552 (t) cc_final: 0.8300 (p) REVERT: A1 506 THR cc_start: 0.8056 (OUTLIER) cc_final: 0.7778 (m) REVERT: A1 508 THR cc_start: 0.8175 (m) cc_final: 0.7968 (m) REVERT: A1 566 LEU cc_start: 0.8634 (mt) cc_final: 0.8371 (mm) REVERT: A1 703 GLU cc_start: 0.7527 (mm-30) cc_final: 0.7202 (mm-30) REVERT: A1 704 ARG cc_start: 0.8532 (tpp-160) cc_final: 0.8216 (ttm-80) REVERT: A1 780 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8727 (t) REVERT: A1 840 ASP cc_start: 0.8041 (p0) cc_final: 0.7678 (p0) REVERT: A1 904 TYR cc_start: 0.8678 (m-10) cc_final: 0.8450 (m-80) REVERT: A1 907 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.8025 (mttp) REVERT: A1 911 SER cc_start: 0.8854 (p) cc_final: 0.8623 (t) REVERT: A1 913 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.7908 (mtm180) REVERT: B1 48 ARG cc_start: 0.5845 (mtm180) cc_final: 0.5272 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.8007 (ptmm) REVERT: B1 66 ASP cc_start: 0.8093 (t0) cc_final: 0.7863 (t0) REVERT: B1 78 ASP cc_start: 0.8199 (t0) cc_final: 0.7932 (t0) REVERT: B1 105 GLU cc_start: 0.7974 (tt0) cc_final: 0.7721 (tt0) REVERT: B1 113 THR cc_start: 0.8554 (m) cc_final: 0.8305 (p) REVERT: B1 184 ILE cc_start: 0.8539 (OUTLIER) cc_final: 0.8304 (pt) REVERT: B1 194 VAL cc_start: 0.8812 (t) cc_final: 0.8456 (p) REVERT: B1 235 LYS cc_start: 0.8592 (tttt) cc_final: 0.8270 (ttpp) REVERT: B1 240 LYS cc_start: 0.8589 (mptp) cc_final: 0.8206 (mptp) REVERT: B1 255 SER cc_start: 0.8481 (t) cc_final: 0.8259 (t) REVERT: B1 387 GLU cc_start: 0.8155 (tp30) cc_final: 0.7578 (mp0) REVERT: B1 433 MET cc_start: 0.6779 (tmt) cc_final: 0.6307 (tmt) REVERT: B1 434 LEU cc_start: 0.6452 (OUTLIER) cc_final: 0.5778 (mm) REVERT: B1 544 SER cc_start: 0.8152 (p) cc_final: 0.7912 (p) REVERT: B1 569 LYS cc_start: 0.8665 (mttp) cc_final: 0.8344 (mttp) REVERT: B1 581 GLN cc_start: 0.8579 (tt0) cc_final: 0.8310 (tt0) REVERT: B1 586 ARG cc_start: 0.8819 (mmm160) cc_final: 0.8549 (mmt180) REVERT: B1 664 ASP cc_start: 0.7521 (t0) cc_final: 0.7168 (t0) REVERT: B1 686 ARG cc_start: 0.8171 (ttm110) cc_final: 0.7927 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8069 (t0) cc_final: 0.7783 (t0) REVERT: B1 740 ILE cc_start: 0.8563 (OUTLIER) cc_final: 0.8184 (mp) REVERT: B1 754 ASP cc_start: 0.7988 (t70) cc_final: 0.7737 (t70) REVERT: B1 778 ARG cc_start: 0.8553 (mmp80) cc_final: 0.8177 (mmp80) REVERT: B1 793 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8041 (ttm) REVERT: B1 795 MET cc_start: 0.8340 (mtp) cc_final: 0.8065 (mtt) REVERT: B1 801 VAL cc_start: 0.8786 (p) cc_final: 0.8560 (m) REVERT: B1 811 ASP cc_start: 0.8030 (m-30) cc_final: 0.7736 (m-30) REVERT: B1 818 LEU cc_start: 0.8938 (mm) cc_final: 0.8663 (mt) REVERT: B1 820 ARG cc_start: 0.7929 (ttm170) cc_final: 0.7595 (ttm-80) REVERT: B1 837 MET cc_start: 0.8273 (mmp) cc_final: 0.7679 (mmp) REVERT: B1 857 ASN cc_start: 0.8834 (OUTLIER) cc_final: 0.8536 (m110) REVERT: B1 859 SER cc_start: 0.8501 (t) cc_final: 0.8298 (p) REVERT: B1 876 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8706 (tt) REVERT: B1 906 SER cc_start: 0.8858 (m) cc_final: 0.8563 (t) REVERT: B1 942 ARG cc_start: 0.8922 (OUTLIER) cc_final: 0.8615 (mtt180) REVERT: B1 943 VAL cc_start: 0.8697 (OUTLIER) cc_final: 0.8451 (m) REVERT: B1 946 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.8263 (mtmt) REVERT: B1 950 VAL cc_start: 0.8985 (OUTLIER) cc_final: 0.8712 (t) REVERT: A2 195 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8442 (tt) REVERT: A2 220 SER cc_start: 0.8515 (t) cc_final: 0.8122 (p) REVERT: A2 287 GLU cc_start: 0.7597 (OUTLIER) cc_final: 0.7357 (tp30) REVERT: A2 337 LYS cc_start: 0.8670 (mtpp) cc_final: 0.8424 (mtmm) REVERT: A2 412 SER cc_start: 0.8544 (t) cc_final: 0.8328 (m) REVERT: A2 534 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7890 (mm-30) REVERT: A2 545 VAL cc_start: 0.8771 (OUTLIER) cc_final: 0.8564 (m) REVERT: A2 556 ARG cc_start: 0.8356 (ptp-110) cc_final: 0.8147 (ptp90) REVERT: A2 569 LYS cc_start: 0.8813 (ptpt) cc_final: 0.8610 (ptpp) REVERT: A2 574 ARG cc_start: 0.7906 (ttm110) cc_final: 0.7530 (mmm-85) REVERT: A2 602 PHE cc_start: 0.8910 (t80) cc_final: 0.8631 (t80) REVERT: A2 635 SER cc_start: 0.8970 (t) cc_final: 0.8685 (m) REVERT: A2 652 SER cc_start: 0.8696 (p) cc_final: 0.8415 (m) REVERT: A2 661 ASN cc_start: 0.8432 (p0) cc_final: 0.8141 (p0) REVERT: A2 673 GLU cc_start: 0.7794 (mt-10) cc_final: 0.7566 (mt-10) REVERT: A2 801 VAL cc_start: 0.8709 (OUTLIER) cc_final: 0.8448 (m) REVERT: A2 837 MET cc_start: 0.8447 (tpt) cc_final: 0.7941 (mmm) REVERT: A2 859 SER cc_start: 0.8563 (p) cc_final: 0.8323 (t) REVERT: A2 892 ILE cc_start: 0.8477 (OUTLIER) cc_final: 0.8220 (mt) REVERT: A2 947 ASP cc_start: 0.8128 (t0) cc_final: 0.7701 (t0) REVERT: B2 33 THR cc_start: 0.8145 (OUTLIER) cc_final: 0.7758 (p) REVERT: B2 54 ILE cc_start: 0.8738 (mt) cc_final: 0.8501 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6888 (OUTLIER) cc_final: 0.6219 (tmtt) REVERT: B2 78 ASP cc_start: 0.8331 (t0) cc_final: 0.8035 (t0) REVERT: B2 82 LYS cc_start: 0.8517 (mtmm) cc_final: 0.8271 (mttp) REVERT: B2 94 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7163 (mm-30) REVERT: B2 97 LYS cc_start: 0.8324 (mmtm) cc_final: 0.8061 (mmtm) REVERT: B2 123 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8071 (ttpt) REVERT: B2 249 ASN cc_start: 0.8798 (m-40) cc_final: 0.8598 (m-40) REVERT: B2 354 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.8130 (ptt180) REVERT: B2 360 GLU cc_start: 0.7046 (tm-30) cc_final: 0.6666 (tm-30) REVERT: B2 397 MET cc_start: 0.8977 (mmp) cc_final: 0.8756 (mmm) REVERT: B2 460 ARG cc_start: 0.8178 (mtm-85) cc_final: 0.7821 (mtm180) REVERT: B2 461 ILE cc_start: 0.9013 (OUTLIER) cc_final: 0.8724 (tt) REVERT: B2 468 ASP cc_start: 0.7794 (m-30) cc_final: 0.7529 (t0) REVERT: B2 507 ASN cc_start: 0.8626 (t0) cc_final: 0.8328 (t0) REVERT: B2 526 ARG cc_start: 0.8746 (mtm-85) cc_final: 0.8427 (mtt-85) REVERT: B2 569 LYS cc_start: 0.8992 (mtmm) cc_final: 0.8682 (mtmm) REVERT: B2 583 GLN cc_start: 0.8441 (tp40) cc_final: 0.8012 (tp-100) REVERT: B2 604 ARG cc_start: 0.8345 (ttm-80) cc_final: 0.7890 (mtt-85) REVERT: B2 608 ASP cc_start: 0.7996 (m-30) cc_final: 0.7792 (m-30) REVERT: B2 664 ASP cc_start: 0.8091 (t70) cc_final: 0.7827 (t70) REVERT: B2 680 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7789 (mt-10) REVERT: B2 691 SER cc_start: 0.9014 (t) cc_final: 0.8701 (m) REVERT: B2 712 HIS cc_start: 0.8708 (t70) cc_final: 0.8419 (t-170) REVERT: B2 754 ASP cc_start: 0.8192 (t70) cc_final: 0.7933 (t0) REVERT: B2 865 THR cc_start: 0.8567 (t) cc_final: 0.8291 (p) REVERT: B2 896 ASN cc_start: 0.8199 (m-40) cc_final: 0.7642 (m-40) REVERT: B2 943 VAL cc_start: 0.8854 (p) cc_final: 0.8580 (m) REVERT: A3 245 ASP cc_start: 0.7882 (m-30) cc_final: 0.7490 (m-30) REVERT: A3 362 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8096 (mt-10) REVERT: A3 372 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8599 (mp) REVERT: A3 433 MET cc_start: 0.8436 (mtm) cc_final: 0.8221 (mtp) REVERT: A3 581 GLN cc_start: 0.8799 (tt0) cc_final: 0.8530 (tt0) REVERT: A3 672 LYS cc_start: 0.8450 (ttmm) cc_final: 0.8160 (ttmm) REVERT: A3 673 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7283 (mt-10) REVERT: A3 743 THR cc_start: 0.8766 (m) cc_final: 0.8398 (p) REVERT: A3 772 MET cc_start: 0.8871 (OUTLIER) cc_final: 0.8118 (mpt) REVERT: A3 859 SER cc_start: 0.8711 (t) cc_final: 0.8240 (p) REVERT: A3 863 MET cc_start: 0.8159 (OUTLIER) cc_final: 0.7716 (mtt) REVERT: A3 908 MET cc_start: 0.8203 (mtp) cc_final: 0.7997 (mtt) REVERT: B3 33 THR cc_start: 0.8301 (OUTLIER) cc_final: 0.8071 (p) REVERT: B3 48 ARG cc_start: 0.5797 (OUTLIER) cc_final: 0.5291 (mtm180) REVERT: B3 55 ILE cc_start: 0.9026 (mp) cc_final: 0.8817 (mt) REVERT: B3 61 SER cc_start: 0.8644 (OUTLIER) cc_final: 0.8334 (p) REVERT: B3 63 LYS cc_start: 0.6711 (tmtt) cc_final: 0.5505 (mtpt) REVERT: B3 102 LYS cc_start: 0.8263 (mmtp) cc_final: 0.7981 (mttp) REVERT: B3 113 THR cc_start: 0.8707 (m) cc_final: 0.8370 (p) REVERT: B3 114 ILE cc_start: 0.8937 (pt) cc_final: 0.8692 (pt) REVERT: B3 144 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7366 (tm-30) REVERT: B3 274 LYS cc_start: 0.8193 (mttt) cc_final: 0.7939 (mttm) REVERT: B3 337 LYS cc_start: 0.8793 (mtpp) cc_final: 0.8528 (mtmm) REVERT: B3 364 THR cc_start: 0.8828 (m) cc_final: 0.8476 (p) REVERT: B3 387 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7282 (mm-30) REVERT: B3 541 ILE cc_start: 0.8843 (mm) cc_final: 0.8609 (mt) REVERT: B3 637 ARG cc_start: 0.7945 (mtm110) cc_final: 0.7589 (mtm110) REVERT: B3 661 ASN cc_start: 0.8001 (OUTLIER) cc_final: 0.7734 (t0) REVERT: B3 680 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7951 (mt-10) REVERT: B3 732 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7546 (mt-10) REVERT: B3 754 ASP cc_start: 0.7973 (t70) cc_final: 0.7704 (t0) REVERT: B3 764 TYR cc_start: 0.8734 (m-80) cc_final: 0.8267 (m-80) REVERT: B3 793 MET cc_start: 0.8632 (OUTLIER) cc_final: 0.7804 (tmm) REVERT: B3 795 MET cc_start: 0.8616 (OUTLIER) cc_final: 0.8247 (mtt) REVERT: B3 853 ASP cc_start: 0.7760 (t0) cc_final: 0.7532 (t0) REVERT: B3 900 LYS cc_start: 0.8265 (mptt) cc_final: 0.8042 (mptt) REVERT: B3 926 SER cc_start: 0.8609 (m) cc_final: 0.8349 (p) REVERT: B3 943 VAL cc_start: 0.8680 (OUTLIER) cc_final: 0.8443 (m) REVERT: B3 946 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7988 (mtmm) REVERT: B3 951 VAL cc_start: 0.9012 (t) cc_final: 0.8790 (m) REVERT: A4 245 ASP cc_start: 0.7866 (t0) cc_final: 0.7588 (t0) REVERT: A4 253 ASP cc_start: 0.7952 (t0) cc_final: 0.7643 (t0) REVERT: A4 268 SER cc_start: 0.8627 (t) cc_final: 0.8238 (p) REVERT: A4 270 ARG cc_start: 0.7935 (mmt180) cc_final: 0.7442 (mmt180) REVERT: A4 372 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8087 (mt) REVERT: A4 398 SER cc_start: 0.8716 (m) cc_final: 0.8499 (t) REVERT: A4 437 ARG cc_start: 0.8328 (OUTLIER) cc_final: 0.8033 (mtt-85) REVERT: A4 506 THR cc_start: 0.8481 (OUTLIER) cc_final: 0.8168 (p) REVERT: A4 523 MET cc_start: 0.8237 (OUTLIER) cc_final: 0.7980 (ttm) REVERT: A4 554 VAL cc_start: 0.8877 (m) cc_final: 0.8595 (p) REVERT: A4 577 GLU cc_start: 0.7204 (tm-30) cc_final: 0.7001 (tm-30) REVERT: A4 589 ASN cc_start: 0.7760 (t0) cc_final: 0.7168 (t0) REVERT: A4 604 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.7240 (tpp80) REVERT: A4 704 ARG cc_start: 0.8536 (mtt90) cc_final: 0.8210 (mtt-85) REVERT: A4 734 MET cc_start: 0.8396 (OUTLIER) cc_final: 0.8119 (ttt) REVERT: A4 751 ASN cc_start: 0.8220 (m-40) cc_final: 0.7996 (m110) REVERT: A4 791 GLU cc_start: 0.7884 (pt0) cc_final: 0.7621 (pt0) REVERT: A4 793 MET cc_start: 0.8688 (ttp) cc_final: 0.8470 (ttm) REVERT: A4 804 ASP cc_start: 0.7843 (OUTLIER) cc_final: 0.7584 (m-30) REVERT: A4 823 MET cc_start: 0.8467 (mmm) cc_final: 0.7901 (mmm) REVERT: A4 839 GLU cc_start: 0.7446 (mp0) cc_final: 0.6633 (mp0) REVERT: A4 853 ASP cc_start: 0.7513 (t70) cc_final: 0.7112 (t0) REVERT: A4 859 SER cc_start: 0.8658 (t) cc_final: 0.8347 (p) REVERT: A4 872 LYS cc_start: 0.8577 (ttpt) cc_final: 0.8358 (tttp) REVERT: A4 880 ASP cc_start: 0.7998 (m-30) cc_final: 0.7766 (m-30) REVERT: A4 897 ARG cc_start: 0.7547 (tpp80) cc_final: 0.7201 (tpp80) REVERT: A4 899 ASP cc_start: 0.8058 (t0) cc_final: 0.7779 (t0) REVERT: A4 936 VAL cc_start: 0.8681 (p) cc_final: 0.8476 (t) REVERT: A4 947 ASP cc_start: 0.7612 (t70) cc_final: 0.7317 (t70) REVERT: B4 63 LYS cc_start: 0.4783 (mmtt) cc_final: 0.2390 (ptmm) REVERT: B4 70 LYS cc_start: 0.8550 (ptpt) cc_final: 0.8166 (ptmm) REVERT: B4 72 THR cc_start: 0.8487 (OUTLIER) cc_final: 0.8100 (p) REVERT: B4 102 LYS cc_start: 0.8432 (mtpp) cc_final: 0.8103 (mtpp) REVERT: B4 135 VAL cc_start: 0.9135 (t) cc_final: 0.8895 (p) REVERT: B4 198 SER cc_start: 0.8536 (t) cc_final: 0.8134 (t) REVERT: B4 219 ILE cc_start: 0.8766 (OUTLIER) cc_final: 0.8543 (mp) REVERT: B4 249 ASN cc_start: 0.8713 (m-40) cc_final: 0.8414 (m-40) REVERT: B4 252 THR cc_start: 0.8502 (m) cc_final: 0.8287 (t) REVERT: B4 258 ASP cc_start: 0.7858 (t0) cc_final: 0.7628 (t0) REVERT: B4 337 LYS cc_start: 0.8653 (mttt) cc_final: 0.8348 (mtmm) REVERT: B4 351 LYS cc_start: 0.7763 (ptmt) cc_final: 0.7514 (ptmt) REVERT: B4 354 ARG cc_start: 0.8227 (ttp80) cc_final: 0.7775 (ttp-170) REVERT: B4 434 LEU cc_start: 0.6280 (OUTLIER) cc_final: 0.5534 (mm) REVERT: B4 491 ASP cc_start: 0.7990 (m-30) cc_final: 0.7786 (m-30) REVERT: B4 553 GLN cc_start: 0.8607 (OUTLIER) cc_final: 0.8281 (pt0) REVERT: B4 563 ILE cc_start: 0.8880 (mm) cc_final: 0.8655 (mt) REVERT: B4 569 LYS cc_start: 0.8551 (ttmm) cc_final: 0.8342 (mtmm) REVERT: B4 615 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8118 (mtm180) REVERT: B4 664 ASP cc_start: 0.7818 (t70) cc_final: 0.7534 (t0) REVERT: B4 673 GLU cc_start: 0.7867 (tp30) cc_final: 0.7637 (tp30) REVERT: B4 727 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.8289 (pttt) REVERT: B4 784 SER cc_start: 0.8635 (p) cc_final: 0.8399 (m) REVERT: B4 799 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.8259 (mt) REVERT: B4 818 LEU cc_start: 0.9014 (mm) cc_final: 0.8764 (mt) REVERT: B4 875 ILE cc_start: 0.8519 (OUTLIER) cc_final: 0.7998 (mt) REVERT: B4 943 VAL cc_start: 0.8818 (OUTLIER) cc_final: 0.8515 (m) outliers start: 477 outliers final: 298 residues processed: 2688 average time/residue: 1.5747 time to fit residues: 5606.6044 Evaluate side-chains 2826 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 2460 time to evaluate : 6.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 5 GLU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 182 ILE Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain Z residue 256 ILE Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 348 VAL Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 400 LYS Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 752 GLU Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 815 ILE Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 949 GLU Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1002 LEU Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1071 THR Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1101 LEU Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1219 TYR Chi-restraints excluded: chain a residue 103 LEU Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 254 THR Chi-restraints excluded: chain A residue 307 ASP Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 398 SER Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 437 ARG Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 546 GLU Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 736 LYS Chi-restraints excluded: chain A residue 753 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 845 ILE Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 41 THR Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 272 ILE Chi-restraints excluded: chain B residue 354 ARG Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 747 ASP Chi-restraints excluded: chain B residue 754 ASP Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 861 ASP Chi-restraints excluded: chain B residue 865 THR Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 234 ASN Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 344 GLU Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 434 LEU Chi-restraints excluded: chain A1 residue 506 THR Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 567 THR Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 660 ILE Chi-restraints excluded: chain A1 residue 661 ASN Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 705 THR Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 780 VAL Chi-restraints excluded: chain A1 residue 782 ASP Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 184 ILE Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 252 THR Chi-restraints excluded: chain B1 residue 268 SER Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 434 LEU Chi-restraints excluded: chain B1 residue 509 THR Chi-restraints excluded: chain B1 residue 518 ILE Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 573 ASP Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 805 ASP Chi-restraints excluded: chain B1 residue 857 ASN Chi-restraints excluded: chain B1 residue 871 LEU Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 939 SER Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 307 ASP Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 455 MET Chi-restraints excluded: chain A2 residue 467 LEU Chi-restraints excluded: chain A2 residue 468 ASP Chi-restraints excluded: chain A2 residue 509 THR Chi-restraints excluded: chain A2 residue 515 ASN Chi-restraints excluded: chain A2 residue 545 VAL Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 642 GLU Chi-restraints excluded: chain A2 residue 670 ILE Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 918 THR Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 41 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 67 VAL Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 123 LYS Chi-restraints excluded: chain B2 residue 124 LEU Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 307 ASP Chi-restraints excluded: chain B2 residue 351 LYS Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 461 ILE Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 603 LEU Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 823 MET Chi-restraints excluded: chain B2 residue 825 ASN Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 200 ASN Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 287 GLU Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 563 ILE Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 642 GLU Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 695 VAL Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 799 ILE Chi-restraints excluded: chain A3 residue 803 VAL Chi-restraints excluded: chain A3 residue 816 THR Chi-restraints excluded: chain A3 residue 843 ASP Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 61 SER Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 234 ASN Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 287 GLU Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 548 LEU Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 661 ASN Chi-restraints excluded: chain B3 residue 732 GLU Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 782 ASP Chi-restraints excluded: chain B3 residue 793 MET Chi-restraints excluded: chain B3 residue 795 MET Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 914 LEU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 316 SER Chi-restraints excluded: chain A4 residue 372 LEU Chi-restraints excluded: chain A4 residue 397 MET Chi-restraints excluded: chain A4 residue 437 ARG Chi-restraints excluded: chain A4 residue 440 THR Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 584 VAL Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 734 MET Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 844 VAL Chi-restraints excluded: chain A4 residue 845 ILE Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 914 LEU Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 41 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 219 ILE Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 433 MET Chi-restraints excluded: chain B4 residue 434 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 543 MET Chi-restraints excluded: chain B4 residue 553 GLN Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 799 ILE Chi-restraints excluded: chain B4 residue 821 THR Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 885 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 929 MET Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 312 optimal weight: 1.9990 chunk 837 optimal weight: 5.9990 chunk 183 optimal weight: 3.9990 chunk 545 optimal weight: 8.9990 chunk 229 optimal weight: 3.9990 chunk 930 optimal weight: 0.8980 chunk 772 optimal weight: 0.9990 chunk 430 optimal weight: 5.9990 chunk 77 optimal weight: 7.9990 chunk 307 optimal weight: 6.9990 chunk 488 optimal weight: 6.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 55 HIS Z 136 ASN Z 208 GLN Z 254 ASN Z 318 HIS Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z1175 ASN Z1185 GLN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 231 GLN B 507 ASN B 527 ASN ** A1 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 661 ASN A1 800 ASN B1 181 HIS B1 857 ASN B1 898 ASN A2 249 ASN A2 583 GLN B2 21 GLN B2 352 GLN B2 442 ASN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 562 ASN A3 651 HIS A3 751 ASN A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 583 GLN B3 651 HIS B3 909 ASN A4 192 ASN A4 200 ASN A4 507 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 442 ASN B4 528 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.2774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 79089 Z= 0.204 Angle : 0.469 9.974 107324 Z= 0.246 Chirality : 0.040 0.153 12073 Planarity : 0.004 0.060 13915 Dihedral : 3.921 59.075 10713 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 4.97 % Allowed : 27.09 % Favored : 67.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.39 (0.09), residues: 9642 helix: 2.07 (0.08), residues: 4327 sheet: 0.50 (0.17), residues: 913 loop : -0.10 (0.09), residues: 4402 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPA1 614 HIS 0.007 0.001 HISB2 712 PHE 0.020 0.001 PHE Z 356 TYR 0.030 0.001 TYRA2 643 ARG 0.014 0.000 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2930 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 2502 time to evaluate : 6.606 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 28 GLN cc_start: 0.8350 (tm-30) cc_final: 0.8098 (tm-30) REVERT: Z 79 GLU cc_start: 0.7925 (mp0) cc_final: 0.7604 (mp0) REVERT: Z 87 GLU cc_start: 0.6742 (mm-30) cc_final: 0.6521 (mm-30) REVERT: Z 131 ASP cc_start: 0.7651 (m-30) cc_final: 0.7313 (m-30) REVERT: Z 155 GLU cc_start: 0.7182 (tp30) cc_final: 0.6537 (tp30) REVERT: Z 157 GLU cc_start: 0.7103 (mp0) cc_final: 0.5853 (mp0) REVERT: Z 178 GLU cc_start: 0.5968 (pp20) cc_final: 0.5217 (pm20) REVERT: Z 184 GLU cc_start: 0.7193 (tp30) cc_final: 0.6804 (tp30) REVERT: Z 307 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8189 (mmtm) REVERT: Z 346 LYS cc_start: 0.8401 (mttm) cc_final: 0.8180 (mttm) REVERT: Z 365 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7261 (mp0) REVERT: Z 438 PHE cc_start: 0.8226 (t80) cc_final: 0.7816 (t80) REVERT: Z 443 LYS cc_start: 0.8599 (ttpp) cc_final: 0.8304 (ttpp) REVERT: Z 448 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8016 (p) REVERT: Z 449 TYR cc_start: 0.8269 (m-80) cc_final: 0.8057 (m-80) REVERT: Z 452 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7509 (mt-10) REVERT: Z 468 ASP cc_start: 0.7897 (m-30) cc_final: 0.7682 (m-30) REVERT: Z 470 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8940 (tp) REVERT: Z 490 ARG cc_start: 0.7881 (mtm-85) cc_final: 0.7361 (tpp80) REVERT: Z 496 GLU cc_start: 0.7590 (tm-30) cc_final: 0.6912 (tm-30) REVERT: Z 501 ARG cc_start: 0.8255 (tmm-80) cc_final: 0.7959 (ttp80) REVERT: Z 522 LYS cc_start: 0.7807 (tptp) cc_final: 0.7412 (tttp) REVERT: Z 545 LYS cc_start: 0.8222 (mmtp) cc_final: 0.7483 (mmtp) REVERT: Z 548 ASP cc_start: 0.7814 (m-30) cc_final: 0.7282 (m-30) REVERT: Z 618 ASP cc_start: 0.8238 (t0) cc_final: 0.7951 (t0) REVERT: Z 637 VAL cc_start: 0.8662 (OUTLIER) cc_final: 0.8222 (m) REVERT: Z 654 LYS cc_start: 0.8140 (tptp) cc_final: 0.7413 (tptp) REVERT: Z 661 ARG cc_start: 0.8527 (mtt90) cc_final: 0.8100 (mtt-85) REVERT: Z 674 LEU cc_start: 0.8441 (mt) cc_final: 0.8229 (mp) REVERT: Z 686 ASP cc_start: 0.8357 (m-30) cc_final: 0.8065 (m-30) REVERT: Z 689 GLU cc_start: 0.8168 (tp30) cc_final: 0.7665 (tp30) REVERT: Z 700 LYS cc_start: 0.8378 (mtmt) cc_final: 0.8137 (mtpm) REVERT: Z 709 GLU cc_start: 0.7108 (mp0) cc_final: 0.6285 (mp0) REVERT: Z 721 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7322 (tm130) REVERT: Z 762 ASP cc_start: 0.7430 (t0) cc_final: 0.6987 (t0) REVERT: Z 768 ARG cc_start: 0.8456 (ttp-110) cc_final: 0.8151 (ttp80) REVERT: Z 827 PHE cc_start: 0.8702 (m-80) cc_final: 0.8486 (m-80) REVERT: Z 837 SER cc_start: 0.7987 (m) cc_final: 0.7728 (p) REVERT: Z 853 MET cc_start: 0.8262 (mmt) cc_final: 0.7891 (mmm) REVERT: Z 855 MET cc_start: 0.8272 (mmm) cc_final: 0.8070 (mmm) REVERT: Z 857 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8351 (mm) REVERT: Z 874 ASP cc_start: 0.8030 (m-30) cc_final: 0.7677 (m-30) REVERT: Z 876 LYS cc_start: 0.8822 (mttt) cc_final: 0.8330 (mmtm) REVERT: Z 941 MET cc_start: 0.7888 (mmt) cc_final: 0.7675 (mmt) REVERT: Z 960 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8614 (tp) REVERT: Z 968 ASP cc_start: 0.7784 (m-30) cc_final: 0.7524 (m-30) REVERT: Z 992 ARG cc_start: 0.7268 (ttp80) cc_final: 0.6684 (ttp80) REVERT: Z 996 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7737 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8790 (mttt) cc_final: 0.8575 (mttt) REVERT: Z 1029 LYS cc_start: 0.8527 (mmtm) cc_final: 0.8151 (mmtm) REVERT: Z 1069 ARG cc_start: 0.8183 (mtp180) cc_final: 0.7974 (mtm180) REVERT: Z 1085 ARG cc_start: 0.8062 (ttp-110) cc_final: 0.7850 (mtm110) REVERT: Z 1120 ASP cc_start: 0.8360 (t0) cc_final: 0.8087 (t0) REVERT: Z 1131 GLU cc_start: 0.7860 (tp30) cc_final: 0.7498 (tp30) REVERT: Z 1160 ASP cc_start: 0.8353 (t0) cc_final: 0.8039 (t0) REVERT: Z 1210 LYS cc_start: 0.8953 (tttp) cc_final: 0.8681 (tttm) REVERT: a 134 GLU cc_start: 0.7830 (mt-10) cc_final: 0.7529 (mt-10) REVERT: A 240 LYS cc_start: 0.8731 (OUTLIER) cc_final: 0.8508 (mptm) REVERT: A 245 ASP cc_start: 0.7882 (t0) cc_final: 0.7445 (t0) REVERT: A 274 LYS cc_start: 0.8408 (ttmm) cc_final: 0.8115 (mtpp) REVERT: A 287 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7351 (mm-30) REVERT: A 344 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7759 (mt-10) REVERT: A 440 THR cc_start: 0.8721 (OUTLIER) cc_final: 0.8485 (m) REVERT: A 473 ASP cc_start: 0.8424 (m-30) cc_final: 0.8175 (m-30) REVERT: A 577 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7317 (mm-30) REVERT: A 676 GLU cc_start: 0.7677 (tt0) cc_final: 0.7439 (tm-30) REVERT: A 734 MET cc_start: 0.8781 (tpp) cc_final: 0.8340 (ttm) REVERT: A 760 ASN cc_start: 0.7855 (t0) cc_final: 0.7562 (t0) REVERT: A 795 MET cc_start: 0.8193 (OUTLIER) cc_final: 0.7943 (mtt) REVERT: A 849 PHE cc_start: 0.8689 (p90) cc_final: 0.8446 (p90) REVERT: A 899 ASP cc_start: 0.8178 (t0) cc_final: 0.7884 (t70) REVERT: A 907 LYS cc_start: 0.6047 (ttpp) cc_final: 0.5663 (tppp) REVERT: A 923 LEU cc_start: 0.8528 (tp) cc_final: 0.8280 (tt) REVERT: A 927 ASP cc_start: 0.8461 (p0) cc_final: 0.8213 (p0) REVERT: A 934 ASP cc_start: 0.8275 (p0) cc_final: 0.8037 (p0) REVERT: A 947 ASP cc_start: 0.7889 (t0) cc_final: 0.7587 (t0) REVERT: A 952 TYR cc_start: 0.8586 (m-80) cc_final: 0.8178 (m-80) REVERT: B 48 ARG cc_start: 0.6043 (mtm180) cc_final: 0.5743 (mtm180) REVERT: B 53 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7477 (mt-10) REVERT: B 62 SER cc_start: 0.8663 (m) cc_final: 0.8437 (p) REVERT: B 70 LYS cc_start: 0.7883 (mmtt) cc_final: 0.7606 (mmtt) REVERT: B 90 LYS cc_start: 0.8361 (tptp) cc_final: 0.8136 (mtpp) REVERT: B 94 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7774 (mp0) REVERT: B 102 LYS cc_start: 0.8479 (mttm) cc_final: 0.8227 (mtpp) REVERT: B 135 VAL cc_start: 0.8778 (t) cc_final: 0.8514 (p) REVERT: B 144 GLU cc_start: 0.7856 (tm-30) cc_final: 0.7483 (tm-30) REVERT: B 154 MET cc_start: 0.8469 (mmm) cc_final: 0.8190 (mmm) REVERT: B 209 ASP cc_start: 0.8020 (p0) cc_final: 0.7809 (p0) REVERT: B 245 ASP cc_start: 0.7931 (t0) cc_final: 0.7587 (t0) REVERT: B 268 SER cc_start: 0.8663 (OUTLIER) cc_final: 0.8442 (t) REVERT: B 282 TYR cc_start: 0.8908 (t80) cc_final: 0.8479 (t80) REVERT: B 284 ASP cc_start: 0.8110 (m-30) cc_final: 0.7899 (m-30) REVERT: B 285 ARG cc_start: 0.8230 (mmm160) cc_final: 0.7852 (mmp-170) REVERT: B 354 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8399 (pmm-80) REVERT: B 362 GLU cc_start: 0.8225 (mt-10) cc_final: 0.7957 (mt-10) REVERT: B 398 SER cc_start: 0.8710 (m) cc_final: 0.8495 (t) REVERT: B 400 ILE cc_start: 0.8131 (mm) cc_final: 0.7867 (mt) REVERT: B 472 MET cc_start: 0.8557 (tpt) cc_final: 0.8268 (tpt) REVERT: B 507 ASN cc_start: 0.8470 (t0) cc_final: 0.8031 (t0) REVERT: B 574 ARG cc_start: 0.8497 (OUTLIER) cc_final: 0.7454 (mtm-85) REVERT: B 581 GLN cc_start: 0.8629 (tt0) cc_final: 0.8359 (tt0) REVERT: B 584 VAL cc_start: 0.8553 (m) cc_final: 0.8302 (p) REVERT: B 603 LEU cc_start: 0.8993 (mt) cc_final: 0.8777 (mt) REVERT: B 609 LYS cc_start: 0.8597 (tppt) cc_final: 0.8387 (mttp) REVERT: B 649 ASP cc_start: 0.8410 (m-30) cc_final: 0.8191 (m-30) REVERT: B 660 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8622 (mt) REVERT: B 744 THR cc_start: 0.8974 (t) cc_final: 0.8764 (p) REVERT: B 793 MET cc_start: 0.8813 (ttt) cc_final: 0.8543 (ttt) REVERT: B 853 ASP cc_start: 0.7586 (t0) cc_final: 0.7336 (t0) REVERT: B 900 LYS cc_start: 0.8122 (mmtm) cc_final: 0.7798 (mtpp) REVERT: B 901 LYS cc_start: 0.8287 (mttt) cc_final: 0.7953 (mttp) REVERT: B 911 SER cc_start: 0.8739 (t) cc_final: 0.8337 (p) REVERT: B 912 TYR cc_start: 0.8816 (m-80) cc_final: 0.8613 (m-80) REVERT: B 930 ARG cc_start: 0.8274 (mtp85) cc_final: 0.8050 (ttm110) REVERT: B 947 ASP cc_start: 0.8228 (m-30) cc_final: 0.7999 (m-30) REVERT: B 950 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8572 (t) REVERT: A1 240 LYS cc_start: 0.8768 (OUTLIER) cc_final: 0.8361 (mppt) REVERT: A1 268 SER cc_start: 0.8615 (t) cc_final: 0.8283 (p) REVERT: A1 274 LYS cc_start: 0.8404 (mttt) cc_final: 0.8139 (mmmm) REVERT: A1 339 ASP cc_start: 0.8281 (m-30) cc_final: 0.7961 (m-30) REVERT: A1 362 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7751 (mt-10) REVERT: A1 395 LYS cc_start: 0.8874 (ttmm) cc_final: 0.8624 (ttmt) REVERT: A1 439 THR cc_start: 0.8520 (t) cc_final: 0.8287 (p) REVERT: A1 566 LEU cc_start: 0.8636 (mt) cc_final: 0.8358 (mm) REVERT: A1 607 ARG cc_start: 0.8300 (OUTLIER) cc_final: 0.8066 (ttt-90) REVERT: A1 676 GLU cc_start: 0.7653 (tm-30) cc_final: 0.7277 (tm-30) REVERT: A1 703 GLU cc_start: 0.7532 (mm-30) cc_final: 0.7182 (mm-30) REVERT: A1 704 ARG cc_start: 0.8520 (tpp-160) cc_final: 0.8222 (ttm-80) REVERT: A1 754 ASP cc_start: 0.7914 (t0) cc_final: 0.7669 (t0) REVERT: A1 840 ASP cc_start: 0.8035 (p0) cc_final: 0.7689 (p0) REVERT: A1 904 TYR cc_start: 0.8667 (m-10) cc_final: 0.8439 (m-80) REVERT: A1 911 SER cc_start: 0.8841 (p) cc_final: 0.8603 (t) REVERT: A1 913 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.7884 (mtm180) REVERT: B1 48 ARG cc_start: 0.5905 (mtm180) cc_final: 0.5251 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8004 (ptmm) REVERT: B1 66 ASP cc_start: 0.8073 (t0) cc_final: 0.7845 (t0) REVERT: B1 105 GLU cc_start: 0.7841 (tt0) cc_final: 0.7558 (tt0) REVERT: B1 113 THR cc_start: 0.8586 (m) cc_final: 0.8331 (p) REVERT: B1 184 ILE cc_start: 0.8554 (OUTLIER) cc_final: 0.8307 (pt) REVERT: B1 194 VAL cc_start: 0.8797 (t) cc_final: 0.8425 (p) REVERT: B1 235 LYS cc_start: 0.8562 (tttt) cc_final: 0.8237 (ttpp) REVERT: B1 240 LYS cc_start: 0.8590 (mptp) cc_final: 0.8144 (mptp) REVERT: B1 255 SER cc_start: 0.8466 (t) cc_final: 0.8234 (t) REVERT: B1 256 PHE cc_start: 0.8034 (t80) cc_final: 0.7714 (t80) REVERT: B1 354 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.8036 (ptm-80) REVERT: B1 387 GLU cc_start: 0.8059 (tp30) cc_final: 0.7516 (mp0) REVERT: B1 433 MET cc_start: 0.6707 (tmt) cc_final: 0.6210 (tmt) REVERT: B1 492 GLU cc_start: 0.7675 (mp0) cc_final: 0.7471 (mp0) REVERT: B1 569 LYS cc_start: 0.8673 (mttp) cc_final: 0.8366 (mttp) REVERT: B1 649 ASP cc_start: 0.8025 (m-30) cc_final: 0.7776 (m-30) REVERT: B1 664 ASP cc_start: 0.7517 (t0) cc_final: 0.7166 (t0) REVERT: B1 686 ARG cc_start: 0.8178 (ttm110) cc_final: 0.7938 (ttm-80) REVERT: B1 711 ASN cc_start: 0.7967 (t0) cc_final: 0.7689 (t0) REVERT: B1 740 ILE cc_start: 0.8489 (OUTLIER) cc_final: 0.8082 (mp) REVERT: B1 754 ASP cc_start: 0.7995 (t70) cc_final: 0.7742 (t70) REVERT: B1 778 ARG cc_start: 0.8550 (mmp80) cc_final: 0.8220 (mmp80) REVERT: B1 793 MET cc_start: 0.8874 (OUTLIER) cc_final: 0.8168 (ttm) REVERT: B1 801 VAL cc_start: 0.8764 (p) cc_final: 0.8512 (m) REVERT: B1 804 ASP cc_start: 0.8306 (t0) cc_final: 0.8050 (t0) REVERT: B1 811 ASP cc_start: 0.8031 (m-30) cc_final: 0.7738 (m-30) REVERT: B1 818 LEU cc_start: 0.8920 (mm) cc_final: 0.8637 (mt) REVERT: B1 820 ARG cc_start: 0.7922 (ttm170) cc_final: 0.7564 (ttm-80) REVERT: B1 837 MET cc_start: 0.8205 (mmp) cc_final: 0.7738 (mmp) REVERT: B1 857 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8498 (m110) REVERT: B1 859 SER cc_start: 0.8484 (t) cc_final: 0.8283 (p) REVERT: B1 876 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8687 (tt) REVERT: B1 899 ASP cc_start: 0.7929 (t0) cc_final: 0.7722 (t0) REVERT: B1 906 SER cc_start: 0.8854 (m) cc_final: 0.8577 (t) REVERT: B1 942 ARG cc_start: 0.8904 (OUTLIER) cc_final: 0.8588 (mtt180) REVERT: B1 943 VAL cc_start: 0.8674 (OUTLIER) cc_final: 0.8432 (m) REVERT: B1 946 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8251 (mtmt) REVERT: B1 950 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8681 (t) REVERT: A2 195 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8429 (tt) REVERT: A2 220 SER cc_start: 0.8472 (t) cc_final: 0.8102 (p) REVERT: A2 287 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7341 (tp30) REVERT: A2 337 LYS cc_start: 0.8677 (mtpp) cc_final: 0.8434 (mtmm) REVERT: A2 534 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7882 (mm-30) REVERT: A2 574 ARG cc_start: 0.7898 (ttm110) cc_final: 0.7507 (mmm-85) REVERT: A2 576 GLU cc_start: 0.7399 (pm20) cc_final: 0.7141 (pm20) REVERT: A2 602 PHE cc_start: 0.8880 (t80) cc_final: 0.8616 (t80) REVERT: A2 635 SER cc_start: 0.8962 (t) cc_final: 0.8683 (m) REVERT: A2 652 SER cc_start: 0.8686 (p) cc_final: 0.8376 (m) REVERT: A2 661 ASN cc_start: 0.8384 (p0) cc_final: 0.8110 (p0) REVERT: A2 801 VAL cc_start: 0.8689 (OUTLIER) cc_final: 0.8443 (m) REVERT: A2 837 MET cc_start: 0.8408 (tpt) cc_final: 0.7992 (mmm) REVERT: A2 859 SER cc_start: 0.8531 (p) cc_final: 0.8315 (t) REVERT: A2 892 ILE cc_start: 0.8452 (OUTLIER) cc_final: 0.8175 (mt) REVERT: A2 947 ASP cc_start: 0.8138 (t0) cc_final: 0.7716 (t0) REVERT: B2 33 THR cc_start: 0.8127 (OUTLIER) cc_final: 0.7731 (p) REVERT: B2 54 ILE cc_start: 0.8727 (mt) cc_final: 0.8505 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6858 (OUTLIER) cc_final: 0.6400 (tmtt) REVERT: B2 78 ASP cc_start: 0.8325 (t0) cc_final: 0.8043 (t0) REVERT: B2 82 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8259 (mttp) REVERT: B2 94 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7169 (mm-30) REVERT: B2 97 LYS cc_start: 0.8329 (mmtm) cc_final: 0.8052 (mmtm) REVERT: B2 123 LYS cc_start: 0.8485 (OUTLIER) cc_final: 0.8055 (ttpt) REVERT: B2 249 ASN cc_start: 0.8774 (m-40) cc_final: 0.8570 (m-40) REVERT: B2 274 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.8177 (mtmm) REVERT: B2 354 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.8137 (ptt180) REVERT: B2 360 GLU cc_start: 0.7047 (tm-30) cc_final: 0.6651 (tm-30) REVERT: B2 460 ARG cc_start: 0.8255 (mtm-85) cc_final: 0.7882 (mtm180) REVERT: B2 461 ILE cc_start: 0.8975 (mt) cc_final: 0.8704 (tt) REVERT: B2 468 ASP cc_start: 0.7802 (m-30) cc_final: 0.7555 (t0) REVERT: B2 507 ASN cc_start: 0.8617 (t0) cc_final: 0.8351 (t0) REVERT: B2 526 ARG cc_start: 0.8759 (mtm-85) cc_final: 0.8451 (mtt-85) REVERT: B2 569 LYS cc_start: 0.8990 (mtmm) cc_final: 0.8686 (mtmm) REVERT: B2 583 GLN cc_start: 0.8446 (tp40) cc_final: 0.8004 (tp-100) REVERT: B2 608 ASP cc_start: 0.7956 (m-30) cc_final: 0.7739 (m-30) REVERT: B2 664 ASP cc_start: 0.8074 (t70) cc_final: 0.7823 (t70) REVERT: B2 680 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7834 (mt-10) REVERT: B2 691 SER cc_start: 0.9042 (t) cc_final: 0.8675 (m) REVERT: B2 712 HIS cc_start: 0.8659 (t70) cc_final: 0.8352 (t-170) REVERT: B2 754 ASP cc_start: 0.8195 (t70) cc_final: 0.7933 (t0) REVERT: B2 865 THR cc_start: 0.8554 (t) cc_final: 0.8264 (p) REVERT: B2 943 VAL cc_start: 0.8832 (p) cc_final: 0.8556 (m) REVERT: A3 362 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8160 (mt-10) REVERT: A3 372 LEU cc_start: 0.8860 (mm) cc_final: 0.8579 (mp) REVERT: A3 581 GLN cc_start: 0.8763 (tt0) cc_final: 0.8513 (tt0) REVERT: A3 672 LYS cc_start: 0.8440 (ttmm) cc_final: 0.8190 (ttmm) REVERT: A3 673 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7266 (mt-10) REVERT: A3 743 THR cc_start: 0.8741 (m) cc_final: 0.8380 (p) REVERT: A3 751 ASN cc_start: 0.8060 (m-40) cc_final: 0.7821 (m-40) REVERT: A3 757 VAL cc_start: 0.8658 (t) cc_final: 0.8445 (t) REVERT: A3 760 ASN cc_start: 0.7890 (t0) cc_final: 0.7505 (t0) REVERT: A3 772 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8047 (mpt) REVERT: A3 776 SER cc_start: 0.8857 (m) cc_final: 0.8649 (p) REVERT: A3 859 SER cc_start: 0.8711 (t) cc_final: 0.8238 (p) REVERT: A3 863 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7621 (mtt) REVERT: A3 908 MET cc_start: 0.8186 (mtp) cc_final: 0.7974 (mtt) REVERT: B3 33 THR cc_start: 0.8256 (OUTLIER) cc_final: 0.7993 (p) REVERT: B3 48 ARG cc_start: 0.5801 (OUTLIER) cc_final: 0.5239 (mtm180) REVERT: B3 55 ILE cc_start: 0.9025 (OUTLIER) cc_final: 0.8815 (mt) REVERT: B3 61 SER cc_start: 0.8638 (OUTLIER) cc_final: 0.8333 (p) REVERT: B3 63 LYS cc_start: 0.6564 (tmtt) cc_final: 0.5261 (mtpt) REVERT: B3 102 LYS cc_start: 0.8234 (mmtp) cc_final: 0.7944 (mttp) REVERT: B3 113 THR cc_start: 0.8694 (m) cc_final: 0.8363 (p) REVERT: B3 114 ILE cc_start: 0.8939 (pt) cc_final: 0.8667 (pt) REVERT: B3 144 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7312 (tm-30) REVERT: B3 197 GLN cc_start: 0.8154 (tt0) cc_final: 0.7923 (tp40) REVERT: B3 248 SER cc_start: 0.8732 (OUTLIER) cc_final: 0.8400 (p) REVERT: B3 274 LYS cc_start: 0.8202 (mttt) cc_final: 0.7952 (mttm) REVERT: B3 337 LYS cc_start: 0.8780 (mtpp) cc_final: 0.8526 (mtmm) REVERT: B3 387 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7344 (mm-30) REVERT: B3 541 ILE cc_start: 0.8833 (mm) cc_final: 0.8589 (mt) REVERT: B3 637 ARG cc_start: 0.7939 (mtm110) cc_final: 0.7538 (mtm110) REVERT: B3 680 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7936 (mt-10) REVERT: B3 754 ASP cc_start: 0.7973 (t70) cc_final: 0.7681 (t0) REVERT: B3 764 TYR cc_start: 0.8726 (m-80) cc_final: 0.8310 (m-80) REVERT: B3 795 MET cc_start: 0.8568 (OUTLIER) cc_final: 0.8189 (mtp) REVERT: B3 853 ASP cc_start: 0.7754 (t0) cc_final: 0.7501 (t0) REVERT: B3 900 LYS cc_start: 0.8242 (mptt) cc_final: 0.8023 (mptt) REVERT: B3 926 SER cc_start: 0.8600 (m) cc_final: 0.8344 (p) REVERT: B3 943 VAL cc_start: 0.8667 (OUTLIER) cc_final: 0.8431 (m) REVERT: B3 946 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7987 (mtmm) REVERT: A4 245 ASP cc_start: 0.7841 (t0) cc_final: 0.7530 (t0) REVERT: A4 253 ASP cc_start: 0.7931 (t0) cc_final: 0.7631 (t0) REVERT: A4 268 SER cc_start: 0.8634 (t) cc_final: 0.8252 (p) REVERT: A4 270 ARG cc_start: 0.7896 (mmt180) cc_final: 0.7405 (mmt180) REVERT: A4 397 MET cc_start: 0.8652 (OUTLIER) cc_final: 0.8420 (ttm) REVERT: A4 398 SER cc_start: 0.8732 (m) cc_final: 0.8522 (t) REVERT: A4 437 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.7988 (mtt-85) REVERT: A4 461 ILE cc_start: 0.8747 (tp) cc_final: 0.8495 (pt) REVERT: A4 506 THR cc_start: 0.8478 (OUTLIER) cc_final: 0.8171 (p) REVERT: A4 523 MET cc_start: 0.8167 (OUTLIER) cc_final: 0.7888 (ttm) REVERT: A4 554 VAL cc_start: 0.8892 (m) cc_final: 0.8612 (p) REVERT: A4 577 GLU cc_start: 0.7209 (tm-30) cc_final: 0.6975 (tm-30) REVERT: A4 589 ASN cc_start: 0.7730 (t0) cc_final: 0.7111 (t0) REVERT: A4 604 ARG cc_start: 0.7379 (tpp80) cc_final: 0.7163 (tpp80) REVERT: A4 704 ARG cc_start: 0.8535 (mtt90) cc_final: 0.8209 (mtt-85) REVERT: A4 734 MET cc_start: 0.8335 (OUTLIER) cc_final: 0.8053 (ttt) REVERT: A4 751 ASN cc_start: 0.8190 (m-40) cc_final: 0.7945 (m110) REVERT: A4 791 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7623 (pt0) REVERT: A4 804 ASP cc_start: 0.7828 (OUTLIER) cc_final: 0.7563 (m-30) REVERT: A4 823 MET cc_start: 0.8461 (mmm) cc_final: 0.7920 (mmm) REVERT: A4 839 GLU cc_start: 0.7427 (mp0) cc_final: 0.6485 (mp0) REVERT: A4 847 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7653 (mt-10) REVERT: A4 853 ASP cc_start: 0.7428 (t70) cc_final: 0.7028 (t0) REVERT: A4 859 SER cc_start: 0.8646 (t) cc_final: 0.8334 (p) REVERT: A4 872 LYS cc_start: 0.8582 (ttpt) cc_final: 0.8358 (tttp) REVERT: A4 880 ASP cc_start: 0.7975 (m-30) cc_final: 0.7747 (m-30) REVERT: A4 897 ARG cc_start: 0.7556 (tpp80) cc_final: 0.7206 (tpp80) REVERT: A4 947 ASP cc_start: 0.7605 (t70) cc_final: 0.7261 (t70) REVERT: B4 53 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7301 (mm-30) REVERT: B4 63 LYS cc_start: 0.4816 (mmtt) cc_final: 0.2417 (ptmm) REVERT: B4 70 LYS cc_start: 0.8544 (ptpt) cc_final: 0.8152 (ptmm) REVERT: B4 72 THR cc_start: 0.8500 (OUTLIER) cc_final: 0.8146 (p) REVERT: B4 102 LYS cc_start: 0.8417 (mtpp) cc_final: 0.8082 (mtpp) REVERT: B4 135 VAL cc_start: 0.9134 (t) cc_final: 0.8915 (p) REVERT: B4 198 SER cc_start: 0.8547 (t) cc_final: 0.8150 (t) REVERT: B4 249 ASN cc_start: 0.8696 (m-40) cc_final: 0.8392 (m-40) REVERT: B4 252 THR cc_start: 0.8489 (m) cc_final: 0.8263 (t) REVERT: B4 258 ASP cc_start: 0.7860 (t0) cc_final: 0.7641 (t0) REVERT: B4 292 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7514 (mm-30) REVERT: B4 337 LYS cc_start: 0.8645 (mttt) cc_final: 0.8330 (mtmm) REVERT: B4 351 LYS cc_start: 0.7650 (ptmt) cc_final: 0.7410 (ptmt) REVERT: B4 354 ARG cc_start: 0.8197 (ttp80) cc_final: 0.7602 (ttm170) REVERT: B4 374 GLN cc_start: 0.8656 (mt0) cc_final: 0.8328 (mt0) REVERT: B4 491 ASP cc_start: 0.7974 (m-30) cc_final: 0.7746 (m-30) REVERT: B4 528 GLN cc_start: 0.8679 (OUTLIER) cc_final: 0.8452 (tp-100) REVERT: B4 553 GLN cc_start: 0.8565 (mt0) cc_final: 0.8258 (pt0) REVERT: B4 563 ILE cc_start: 0.8875 (mm) cc_final: 0.8644 (mt) REVERT: B4 569 LYS cc_start: 0.8535 (ttmm) cc_final: 0.8334 (mtmm) REVERT: B4 615 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.8050 (mtm180) REVERT: B4 664 ASP cc_start: 0.7789 (t70) cc_final: 0.7507 (t0) REVERT: B4 671 ASP cc_start: 0.7028 (OUTLIER) cc_final: 0.6658 (p0) REVERT: B4 673 GLU cc_start: 0.7857 (tp30) cc_final: 0.7616 (tp30) REVERT: B4 784 SER cc_start: 0.8624 (p) cc_final: 0.8389 (m) REVERT: B4 795 MET cc_start: 0.8343 (mtm) cc_final: 0.8114 (mtp) REVERT: B4 818 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8754 (mt) REVERT: B4 943 VAL cc_start: 0.8819 (OUTLIER) cc_final: 0.8513 (m) outliers start: 428 outliers final: 248 residues processed: 2679 average time/residue: 1.5592 time to fit residues: 5545.1591 Evaluate side-chains 2776 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 2467 time to evaluate : 6.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 197 PHE Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 256 ILE Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 470 LEU Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 596 SER Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 798 ILE Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 857 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1073 SER Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1090 SER Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain Z residue 1175 ASN Chi-restraints excluded: chain Z residue 1219 TYR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 546 GLU Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 702 LEU Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 736 LYS Chi-restraints excluded: chain A residue 753 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 795 MET Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 69 ASP Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 354 ARG Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 234 ASN Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 344 GLU Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 534 GLU Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 705 THR Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 883 ASN Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 927 ASP Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 184 ILE Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 354 ARG Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 573 ASP Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 857 ASN Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 939 SER Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 258 ASP Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 467 LEU Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 659 GLN Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 918 THR Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 67 VAL Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 123 LYS Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 274 LYS Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 470 ASN Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 642 GLU Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 843 ASP Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 55 ILE Chi-restraints excluded: chain B3 residue 61 SER Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 400 ILE Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 548 LEU Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 795 MET Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 914 LEU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 397 MET Chi-restraints excluded: chain A4 residue 437 ARG Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 563 ILE Chi-restraints excluded: chain A4 residue 584 VAL Chi-restraints excluded: chain A4 residue 667 ILE Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 734 MET Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 791 GLU Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 844 VAL Chi-restraints excluded: chain A4 residue 845 ILE Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 41 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 139 LYS Chi-restraints excluded: chain B4 residue 176 VAL Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 528 GLN Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 543 MET Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 818 LEU Chi-restraints excluded: chain B4 residue 844 VAL Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 929 MET Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 897 optimal weight: 6.9990 chunk 104 optimal weight: 4.9990 chunk 530 optimal weight: 10.0000 chunk 679 optimal weight: 1.9990 chunk 526 optimal weight: 9.9990 chunk 783 optimal weight: 2.9990 chunk 519 optimal weight: 5.9990 chunk 927 optimal weight: 0.9980 chunk 580 optimal weight: 5.9990 chunk 565 optimal weight: 8.9990 chunk 428 optimal weight: 1.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 113 GLN Z 136 ASN ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 318 HIS Z 451 GLN Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 954 GLN A 234 ASN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN A 833 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 231 GLN ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 751 ASN A1 909 ASN B1 181 HIS B1 330 GLN B1 770 ASN B1 857 ASN B1 898 ASN A2 249 ASN A2 583 GLN A2 790 ASN B2 21 GLN B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 896 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 651 HIS B3 909 ASN A4 200 ASN A4 514 ASN A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 442 ASN B4 528 GLN ** B4 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 857 ASN B4 883 ASN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.2853 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 79089 Z= 0.219 Angle : 0.476 10.498 107324 Z= 0.250 Chirality : 0.041 0.169 12073 Planarity : 0.004 0.065 13915 Dihedral : 3.909 59.846 10713 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 4.95 % Allowed : 27.34 % Favored : 67.71 % 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: 1.42 (0.09), residues: 9642 helix: 2.09 (0.08), residues: 4327 sheet: 0.53 (0.17), residues: 913 loop : -0.08 (0.09), residues: 4402 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPA1 614 HIS 0.008 0.001 HISB2 712 PHE 0.021 0.001 PHEB2 147 TYR 0.023 0.001 TYRA2 643 ARG 0.015 0.000 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2914 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 426 poor density : 2488 time to evaluate : 6.709 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: Z 5 GLU cc_start: 0.7221 (mp0) cc_final: 0.6873 (mp0) REVERT: Z 23 ASP cc_start: 0.8195 (m-30) cc_final: 0.7972 (m-30) REVERT: Z 28 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8146 (tm130) REVERT: Z 79 GLU cc_start: 0.7917 (mp0) cc_final: 0.7547 (mp0) REVERT: Z 87 GLU cc_start: 0.6763 (mm-30) cc_final: 0.6469 (mm-30) REVERT: Z 131 ASP cc_start: 0.7653 (m-30) cc_final: 0.7332 (m-30) REVERT: Z 152 VAL cc_start: 0.8464 (m) cc_final: 0.7865 (t) REVERT: Z 154 LYS cc_start: 0.7364 (mmtm) cc_final: 0.7107 (mmtm) REVERT: Z 155 GLU cc_start: 0.7187 (tp30) cc_final: 0.6585 (tp30) REVERT: Z 157 GLU cc_start: 0.7115 (mp0) cc_final: 0.6149 (mp0) REVERT: Z 178 GLU cc_start: 0.5867 (pp20) cc_final: 0.5133 (pm20) REVERT: Z 184 GLU cc_start: 0.7069 (tp30) cc_final: 0.6688 (tp30) REVERT: Z 236 LEU cc_start: 0.8670 (tp) cc_final: 0.8399 (mp) REVERT: Z 238 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7759 (mt) REVERT: Z 307 LYS cc_start: 0.8464 (OUTLIER) cc_final: 0.8179 (mmtm) REVERT: Z 326 GLU cc_start: 0.7854 (mp0) cc_final: 0.7489 (mp0) REVERT: Z 346 LYS cc_start: 0.8409 (mttm) cc_final: 0.8180 (mttm) REVERT: Z 365 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7262 (mp0) REVERT: Z 438 PHE cc_start: 0.8228 (t80) cc_final: 0.7815 (t80) REVERT: Z 443 LYS cc_start: 0.8590 (ttpp) cc_final: 0.8297 (ttpp) REVERT: Z 448 VAL cc_start: 0.8428 (OUTLIER) cc_final: 0.8040 (p) REVERT: Z 449 TYR cc_start: 0.8273 (m-80) cc_final: 0.8043 (m-80) REVERT: Z 452 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7579 (mt-10) REVERT: Z 468 ASP cc_start: 0.7907 (m-30) cc_final: 0.7692 (m-30) REVERT: Z 470 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8941 (tp) REVERT: Z 490 ARG cc_start: 0.7880 (mtm-85) cc_final: 0.7348 (tpp80) REVERT: Z 496 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.6914 (tm-30) REVERT: Z 501 ARG cc_start: 0.8230 (tmm-80) cc_final: 0.7990 (ttp80) REVERT: Z 510 LYS cc_start: 0.8012 (tttm) cc_final: 0.7718 (ttmm) REVERT: Z 522 LYS cc_start: 0.7791 (tptp) cc_final: 0.7386 (tttp) REVERT: Z 545 LYS cc_start: 0.8229 (mmtp) cc_final: 0.7481 (mmtp) REVERT: Z 548 ASP cc_start: 0.7841 (m-30) cc_final: 0.7289 (m-30) REVERT: Z 618 ASP cc_start: 0.8232 (t0) cc_final: 0.7916 (t0) REVERT: Z 637 VAL cc_start: 0.8663 (OUTLIER) cc_final: 0.8225 (m) REVERT: Z 654 LYS cc_start: 0.8154 (tptp) cc_final: 0.7417 (tptp) REVERT: Z 661 ARG cc_start: 0.8535 (mtt90) cc_final: 0.8201 (mtt-85) REVERT: Z 686 ASP cc_start: 0.8342 (m-30) cc_final: 0.8047 (m-30) REVERT: Z 700 LYS cc_start: 0.8381 (mtmt) cc_final: 0.8019 (mtpm) REVERT: Z 721 GLN cc_start: 0.7363 (OUTLIER) cc_final: 0.7162 (tm130) REVERT: Z 752 GLU cc_start: 0.7460 (tm-30) cc_final: 0.7083 (tm-30) REVERT: Z 762 ASP cc_start: 0.7402 (t0) cc_final: 0.7079 (t0) REVERT: Z 768 ARG cc_start: 0.8458 (ttp-110) cc_final: 0.8226 (ttp80) REVERT: Z 787 MET cc_start: 0.6227 (mtt) cc_final: 0.5863 (mtm) REVERT: Z 837 SER cc_start: 0.8087 (m) cc_final: 0.7841 (p) REVERT: Z 853 MET cc_start: 0.8322 (mmt) cc_final: 0.7923 (mmm) REVERT: Z 857 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8353 (mm) REVERT: Z 874 ASP cc_start: 0.8043 (m-30) cc_final: 0.7677 (m-30) REVERT: Z 876 LYS cc_start: 0.8878 (mttt) cc_final: 0.8377 (mmtm) REVERT: Z 941 MET cc_start: 0.7887 (mmt) cc_final: 0.7669 (mmt) REVERT: Z 960 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8603 (tp) REVERT: Z 968 ASP cc_start: 0.7806 (m-30) cc_final: 0.7532 (m-30) REVERT: Z 996 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7710 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8794 (mttt) cc_final: 0.8575 (mttt) REVERT: Z 1002 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8304 (mt) REVERT: Z 1029 LYS cc_start: 0.8533 (mmtm) cc_final: 0.8157 (mmtm) REVERT: Z 1085 ARG cc_start: 0.8056 (ttp-110) cc_final: 0.7844 (mtm110) REVERT: Z 1120 ASP cc_start: 0.8360 (t0) cc_final: 0.8105 (t0) REVERT: Z 1131 GLU cc_start: 0.7864 (tp30) cc_final: 0.7505 (tp30) REVERT: Z 1160 ASP cc_start: 0.8338 (t0) cc_final: 0.7979 (t0) REVERT: Z 1175 ASN cc_start: 0.8105 (OUTLIER) cc_final: 0.7827 (m110) REVERT: Z 1210 LYS cc_start: 0.8980 (tttp) cc_final: 0.8717 (tttm) REVERT: a 134 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7527 (mt-10) REVERT: A 240 LYS cc_start: 0.8727 (OUTLIER) cc_final: 0.8483 (mptm) REVERT: A 245 ASP cc_start: 0.7885 (t0) cc_final: 0.7433 (t0) REVERT: A 274 LYS cc_start: 0.8414 (ttmm) cc_final: 0.8114 (mtpp) REVERT: A 287 GLU cc_start: 0.7680 (mm-30) cc_final: 0.7343 (mm-30) REVERT: A 333 LYS cc_start: 0.8727 (mtpp) cc_final: 0.8516 (mtmm) REVERT: A 344 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7777 (mt-10) REVERT: A 440 THR cc_start: 0.8722 (OUTLIER) cc_final: 0.8491 (m) REVERT: A 473 ASP cc_start: 0.8415 (m-30) cc_final: 0.8186 (m-30) REVERT: A 512 ILE cc_start: 0.8666 (mm) cc_final: 0.8418 (mp) REVERT: A 577 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7320 (mm-30) REVERT: A 676 GLU cc_start: 0.7669 (tt0) cc_final: 0.7437 (tm-30) REVERT: A 734 MET cc_start: 0.8758 (tpp) cc_final: 0.8322 (ttm) REVERT: A 760 ASN cc_start: 0.7857 (t0) cc_final: 0.7574 (t0) REVERT: A 795 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.8009 (mmm) REVERT: A 907 LYS cc_start: 0.6053 (ttpp) cc_final: 0.5668 (tppp) REVERT: A 923 LEU cc_start: 0.8484 (tp) cc_final: 0.8244 (tt) REVERT: A 927 ASP cc_start: 0.8456 (p0) cc_final: 0.8168 (p0) REVERT: A 934 ASP cc_start: 0.8269 (p0) cc_final: 0.8016 (p0) REVERT: A 947 ASP cc_start: 0.7891 (t0) cc_final: 0.7598 (t0) REVERT: A 952 TYR cc_start: 0.8585 (m-80) cc_final: 0.8200 (m-80) REVERT: B 48 ARG cc_start: 0.6047 (mtm180) cc_final: 0.5614 (mtm180) REVERT: B 53 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7480 (mt-10) REVERT: B 62 SER cc_start: 0.8660 (m) cc_final: 0.8443 (p) REVERT: B 70 LYS cc_start: 0.7887 (mmtt) cc_final: 0.7607 (mmtt) REVERT: B 90 LYS cc_start: 0.8353 (tptp) cc_final: 0.8130 (mtpp) REVERT: B 94 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7784 (mp0) REVERT: B 102 LYS cc_start: 0.8489 (mttm) cc_final: 0.8231 (mtpp) REVERT: B 135 VAL cc_start: 0.8769 (t) cc_final: 0.8513 (p) REVERT: B 144 GLU cc_start: 0.7855 (tm-30) cc_final: 0.7480 (tm-30) REVERT: B 154 MET cc_start: 0.8482 (mmm) cc_final: 0.8198 (mmm) REVERT: B 245 ASP cc_start: 0.7932 (t0) cc_final: 0.7595 (t0) REVERT: B 268 SER cc_start: 0.8660 (OUTLIER) cc_final: 0.8440 (t) REVERT: B 284 ASP cc_start: 0.8113 (m-30) cc_final: 0.7904 (m-30) REVERT: B 285 ARG cc_start: 0.8317 (mmm160) cc_final: 0.7848 (mmp-170) REVERT: B 362 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7975 (mt-10) REVERT: B 398 SER cc_start: 0.8728 (m) cc_final: 0.8523 (t) REVERT: B 400 ILE cc_start: 0.8134 (mm) cc_final: 0.7870 (mt) REVERT: B 507 ASN cc_start: 0.8468 (t0) cc_final: 0.8033 (t0) REVERT: B 574 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7496 (mtm-85) REVERT: B 581 GLN cc_start: 0.8618 (tt0) cc_final: 0.8355 (tt0) REVERT: B 584 VAL cc_start: 0.8543 (m) cc_final: 0.8291 (p) REVERT: B 603 LEU cc_start: 0.8994 (mt) cc_final: 0.8783 (mt) REVERT: B 609 LYS cc_start: 0.8593 (tppt) cc_final: 0.8390 (mttp) REVERT: B 649 ASP cc_start: 0.8395 (m-30) cc_final: 0.8166 (m-30) REVERT: B 660 ILE cc_start: 0.8899 (OUTLIER) cc_final: 0.8634 (mt) REVERT: B 744 THR cc_start: 0.8971 (t) cc_final: 0.8771 (p) REVERT: B 793 MET cc_start: 0.8757 (ttt) cc_final: 0.8491 (ttt) REVERT: B 853 ASP cc_start: 0.7599 (t0) cc_final: 0.7351 (t0) REVERT: B 900 LYS cc_start: 0.8128 (mmtm) cc_final: 0.7814 (mtpp) REVERT: B 901 LYS cc_start: 0.8296 (mttt) cc_final: 0.7958 (mttp) REVERT: B 911 SER cc_start: 0.8729 (t) cc_final: 0.8317 (p) REVERT: B 912 TYR cc_start: 0.8821 (m-80) cc_final: 0.8599 (m-80) REVERT: B 930 ARG cc_start: 0.8276 (mtp85) cc_final: 0.8050 (ttm110) REVERT: B 947 ASP cc_start: 0.8185 (m-30) cc_final: 0.7969 (m-30) REVERT: B 950 VAL cc_start: 0.8896 (OUTLIER) cc_final: 0.8581 (t) REVERT: A1 240 LYS cc_start: 0.8770 (OUTLIER) cc_final: 0.8347 (mppt) REVERT: A1 268 SER cc_start: 0.8598 (t) cc_final: 0.8268 (p) REVERT: A1 274 LYS cc_start: 0.8411 (mttt) cc_final: 0.8141 (mmmm) REVERT: A1 339 ASP cc_start: 0.8283 (m-30) cc_final: 0.7965 (m-30) REVERT: A1 362 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7764 (mt-10) REVERT: A1 395 LYS cc_start: 0.8893 (ttmm) cc_final: 0.8638 (ttmt) REVERT: A1 439 THR cc_start: 0.8522 (t) cc_final: 0.8287 (p) REVERT: A1 566 LEU cc_start: 0.8632 (mt) cc_final: 0.8358 (mm) REVERT: A1 607 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.8064 (ttt-90) REVERT: A1 676 GLU cc_start: 0.7643 (tm-30) cc_final: 0.7272 (tm-30) REVERT: A1 703 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7110 (mm-30) REVERT: A1 704 ARG cc_start: 0.8507 (tpp-160) cc_final: 0.8194 (ttm-80) REVERT: A1 734 MET cc_start: 0.8581 (ttm) cc_final: 0.8321 (ttp) REVERT: A1 754 ASP cc_start: 0.7908 (t0) cc_final: 0.7656 (t0) REVERT: A1 840 ASP cc_start: 0.8043 (p0) cc_final: 0.7706 (p0) REVERT: A1 904 TYR cc_start: 0.8667 (m-10) cc_final: 0.8442 (m-80) REVERT: A1 911 SER cc_start: 0.8838 (p) cc_final: 0.8600 (t) REVERT: A1 913 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7893 (mtm180) REVERT: B1 48 ARG cc_start: 0.5632 (mtm180) cc_final: 0.4912 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.8040 (ptmm) REVERT: B1 66 ASP cc_start: 0.8099 (t0) cc_final: 0.7858 (t0) REVERT: B1 105 GLU cc_start: 0.7859 (tt0) cc_final: 0.7565 (tt0) REVERT: B1 113 THR cc_start: 0.8623 (m) cc_final: 0.8365 (p) REVERT: B1 184 ILE cc_start: 0.8549 (OUTLIER) cc_final: 0.8298 (pt) REVERT: B1 194 VAL cc_start: 0.8787 (t) cc_final: 0.8407 (p) REVERT: B1 235 LYS cc_start: 0.8555 (tttt) cc_final: 0.8235 (ttpp) REVERT: B1 240 LYS cc_start: 0.8609 (mptp) cc_final: 0.8097 (mptp) REVERT: B1 255 SER cc_start: 0.8466 (t) cc_final: 0.8236 (t) REVERT: B1 256 PHE cc_start: 0.8024 (t80) cc_final: 0.7734 (t80) REVERT: B1 354 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8024 (ptm-80) REVERT: B1 387 GLU cc_start: 0.8063 (tp30) cc_final: 0.7518 (mp0) REVERT: B1 433 MET cc_start: 0.6683 (tmt) cc_final: 0.6194 (tmt) REVERT: B1 569 LYS cc_start: 0.8677 (mttp) cc_final: 0.8374 (mttp) REVERT: B1 649 ASP cc_start: 0.8027 (m-30) cc_final: 0.7804 (m-30) REVERT: B1 664 ASP cc_start: 0.7512 (t0) cc_final: 0.7156 (t0) REVERT: B1 686 ARG cc_start: 0.8206 (ttm110) cc_final: 0.7971 (ttm-80) REVERT: B1 711 ASN cc_start: 0.8002 (t0) cc_final: 0.7720 (t0) REVERT: B1 754 ASP cc_start: 0.7988 (t70) cc_final: 0.7729 (t70) REVERT: B1 778 ARG cc_start: 0.8554 (mmp80) cc_final: 0.8105 (mmp80) REVERT: B1 801 VAL cc_start: 0.8744 (p) cc_final: 0.8518 (m) REVERT: B1 804 ASP cc_start: 0.8308 (t0) cc_final: 0.8040 (t0) REVERT: B1 811 ASP cc_start: 0.8027 (m-30) cc_final: 0.7737 (m-30) REVERT: B1 818 LEU cc_start: 0.8920 (mm) cc_final: 0.8620 (mt) REVERT: B1 820 ARG cc_start: 0.7921 (ttm170) cc_final: 0.7564 (ttm-80) REVERT: B1 837 MET cc_start: 0.8217 (mmp) cc_final: 0.7705 (mmp) REVERT: B1 859 SER cc_start: 0.8480 (t) cc_final: 0.8279 (p) REVERT: B1 876 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8698 (tt) REVERT: B1 899 ASP cc_start: 0.7920 (t0) cc_final: 0.7701 (t0) REVERT: B1 906 SER cc_start: 0.8857 (m) cc_final: 0.8579 (t) REVERT: B1 942 ARG cc_start: 0.8900 (OUTLIER) cc_final: 0.8568 (mtt180) REVERT: B1 943 VAL cc_start: 0.8670 (OUTLIER) cc_final: 0.8433 (m) REVERT: B1 946 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8258 (mtmt) REVERT: B1 950 VAL cc_start: 0.8981 (OUTLIER) cc_final: 0.8682 (t) REVERT: A2 195 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8421 (tt) REVERT: A2 220 SER cc_start: 0.8471 (t) cc_final: 0.8105 (p) REVERT: A2 287 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.7325 (tp30) REVERT: A2 337 LYS cc_start: 0.8670 (mtpp) cc_final: 0.8428 (mtmm) REVERT: A2 534 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7906 (mm-30) REVERT: A2 574 ARG cc_start: 0.7927 (ttm110) cc_final: 0.7513 (mmm-85) REVERT: A2 576 GLU cc_start: 0.7407 (pm20) cc_final: 0.7153 (pm20) REVERT: A2 602 PHE cc_start: 0.8875 (t80) cc_final: 0.8605 (t80) REVERT: A2 635 SER cc_start: 0.8965 (t) cc_final: 0.8685 (m) REVERT: A2 652 SER cc_start: 0.8658 (p) cc_final: 0.8373 (m) REVERT: A2 661 ASN cc_start: 0.8387 (p0) cc_final: 0.8111 (p0) REVERT: A2 801 VAL cc_start: 0.8695 (OUTLIER) cc_final: 0.8450 (m) REVERT: A2 837 MET cc_start: 0.8405 (tpt) cc_final: 0.7877 (mmm) REVERT: A2 859 SER cc_start: 0.8520 (p) cc_final: 0.8316 (t) REVERT: A2 892 ILE cc_start: 0.8457 (OUTLIER) cc_final: 0.8186 (mt) REVERT: A2 947 ASP cc_start: 0.8146 (t0) cc_final: 0.7727 (t0) REVERT: B2 33 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7773 (p) REVERT: B2 54 ILE cc_start: 0.8721 (mt) cc_final: 0.8504 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6888 (OUTLIER) cc_final: 0.6438 (tmtt) REVERT: B2 78 ASP cc_start: 0.8336 (t0) cc_final: 0.8055 (t0) REVERT: B2 82 LYS cc_start: 0.8501 (mtmm) cc_final: 0.8247 (mttp) REVERT: B2 94 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7160 (mm-30) REVERT: B2 97 LYS cc_start: 0.8336 (mmtm) cc_final: 0.8054 (mmtm) REVERT: B2 274 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8184 (mtmm) REVERT: B2 282 TYR cc_start: 0.8804 (t80) cc_final: 0.8457 (t80) REVERT: B2 354 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8149 (ptt180) REVERT: B2 360 GLU cc_start: 0.7073 (tm-30) cc_final: 0.6679 (tm-30) REVERT: B2 460 ARG cc_start: 0.8258 (mtm-85) cc_final: 0.7898 (mtm180) REVERT: B2 461 ILE cc_start: 0.8958 (mt) cc_final: 0.8702 (tt) REVERT: B2 468 ASP cc_start: 0.7831 (m-30) cc_final: 0.7578 (t0) REVERT: B2 507 ASN cc_start: 0.8613 (t0) cc_final: 0.8374 (t0) REVERT: B2 526 ARG cc_start: 0.8764 (mtm-85) cc_final: 0.8458 (mtt-85) REVERT: B2 569 LYS cc_start: 0.8994 (mtmm) cc_final: 0.8686 (mtmm) REVERT: B2 604 ARG cc_start: 0.8259 (ttp-170) cc_final: 0.7835 (mtt-85) REVERT: B2 608 ASP cc_start: 0.7956 (m-30) cc_final: 0.7752 (m-30) REVERT: B2 664 ASP cc_start: 0.8073 (t70) cc_final: 0.7816 (t70) REVERT: B2 691 SER cc_start: 0.9032 (t) cc_final: 0.8667 (m) REVERT: B2 712 HIS cc_start: 0.8668 (t70) cc_final: 0.8407 (t-170) REVERT: B2 754 ASP cc_start: 0.8194 (t70) cc_final: 0.7932 (t0) REVERT: B2 865 THR cc_start: 0.8513 (t) cc_final: 0.8211 (p) REVERT: B2 943 VAL cc_start: 0.8827 (p) cc_final: 0.8558 (m) REVERT: A3 362 GLU cc_start: 0.8443 (mt-10) cc_final: 0.8163 (mt-10) REVERT: A3 372 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8570 (mp) REVERT: A3 545 VAL cc_start: 0.8849 (m) cc_final: 0.8626 (p) REVERT: A3 581 GLN cc_start: 0.8756 (tt0) cc_final: 0.8485 (tt0) REVERT: A3 672 LYS cc_start: 0.8425 (ttmm) cc_final: 0.8176 (ttmm) REVERT: A3 673 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7212 (mt-10) REVERT: A3 743 THR cc_start: 0.8686 (m) cc_final: 0.8334 (p) REVERT: A3 760 ASN cc_start: 0.7897 (t0) cc_final: 0.7513 (t0) REVERT: A3 772 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8051 (mpt) REVERT: A3 776 SER cc_start: 0.8871 (m) cc_final: 0.8653 (p) REVERT: A3 859 SER cc_start: 0.8703 (t) cc_final: 0.8242 (p) REVERT: A3 861 ASP cc_start: 0.8077 (m-30) cc_final: 0.7612 (m-30) REVERT: A3 863 MET cc_start: 0.8116 (OUTLIER) cc_final: 0.7629 (mtt) REVERT: A3 908 MET cc_start: 0.8196 (mtp) cc_final: 0.7983 (mtt) REVERT: B3 33 THR cc_start: 0.8263 (OUTLIER) cc_final: 0.8001 (p) REVERT: B3 48 ARG cc_start: 0.5755 (OUTLIER) cc_final: 0.5135 (mtm110) REVERT: B3 55 ILE cc_start: 0.9028 (OUTLIER) cc_final: 0.8824 (mt) REVERT: B3 63 LYS cc_start: 0.6525 (tmtt) cc_final: 0.5194 (mtpt) REVERT: B3 102 LYS cc_start: 0.8230 (mmtp) cc_final: 0.7961 (mttp) REVERT: B3 113 THR cc_start: 0.8688 (m) cc_final: 0.8366 (p) REVERT: B3 114 ILE cc_start: 0.8949 (pt) cc_final: 0.8660 (pt) REVERT: B3 144 GLU cc_start: 0.7928 (tm-30) cc_final: 0.7311 (tm-30) REVERT: B3 197 GLN cc_start: 0.8170 (tt0) cc_final: 0.7918 (tp40) REVERT: B3 248 SER cc_start: 0.8738 (OUTLIER) cc_final: 0.8409 (p) REVERT: B3 274 LYS cc_start: 0.8202 (mttt) cc_final: 0.7947 (mttm) REVERT: B3 337 LYS cc_start: 0.8759 (mtpp) cc_final: 0.8504 (mtmm) REVERT: B3 387 GLU cc_start: 0.7600 (mm-30) cc_final: 0.7363 (mm-30) REVERT: B3 541 ILE cc_start: 0.8832 (mm) cc_final: 0.8596 (mt) REVERT: B3 583 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.8347 (tt0) REVERT: B3 595 VAL cc_start: 0.8306 (OUTLIER) cc_final: 0.8061 (m) REVERT: B3 637 ARG cc_start: 0.7940 (mtm110) cc_final: 0.7514 (mtm110) REVERT: B3 680 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7919 (mt-10) REVERT: B3 732 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7527 (mt-10) REVERT: B3 754 ASP cc_start: 0.7978 (t70) cc_final: 0.7678 (t0) REVERT: B3 764 TYR cc_start: 0.8731 (m-80) cc_final: 0.8315 (m-80) REVERT: B3 853 ASP cc_start: 0.7748 (t0) cc_final: 0.7504 (t0) REVERT: B3 863 MET cc_start: 0.8434 (mpp) cc_final: 0.8222 (mtt) REVERT: B3 876 LEU cc_start: 0.8861 (tp) cc_final: 0.8653 (tt) REVERT: B3 900 LYS cc_start: 0.8247 (mptt) cc_final: 0.8028 (mptt) REVERT: B3 926 SER cc_start: 0.8602 (m) cc_final: 0.8350 (p) REVERT: B3 943 VAL cc_start: 0.8669 (OUTLIER) cc_final: 0.8432 (m) REVERT: B3 946 LYS cc_start: 0.8217 (mtmm) cc_final: 0.7995 (mtmm) REVERT: B3 951 VAL cc_start: 0.9002 (t) cc_final: 0.8782 (m) REVERT: A4 245 ASP cc_start: 0.7842 (t0) cc_final: 0.7534 (t0) REVERT: A4 253 ASP cc_start: 0.7937 (t0) cc_final: 0.7620 (t0) REVERT: A4 268 SER cc_start: 0.8638 (t) cc_final: 0.8257 (p) REVERT: A4 270 ARG cc_start: 0.7911 (mmt180) cc_final: 0.7419 (mmt180) REVERT: A4 344 GLU cc_start: 0.8052 (tt0) cc_final: 0.7834 (tt0) REVERT: A4 397 MET cc_start: 0.8633 (OUTLIER) cc_final: 0.8374 (ttm) REVERT: A4 398 SER cc_start: 0.8729 (m) cc_final: 0.8520 (t) REVERT: A4 461 ILE cc_start: 0.8753 (tp) cc_final: 0.8448 (pt) REVERT: A4 506 THR cc_start: 0.8482 (OUTLIER) cc_final: 0.8169 (p) REVERT: A4 523 MET cc_start: 0.8172 (OUTLIER) cc_final: 0.7870 (ttm) REVERT: A4 554 VAL cc_start: 0.8892 (m) cc_final: 0.8610 (p) REVERT: A4 576 GLU cc_start: 0.7419 (mp0) cc_final: 0.7115 (mp0) REVERT: A4 577 GLU cc_start: 0.7201 (tm-30) cc_final: 0.6943 (tm-30) REVERT: A4 589 ASN cc_start: 0.7731 (t0) cc_final: 0.7328 (t0) REVERT: A4 604 ARG cc_start: 0.7388 (OUTLIER) cc_final: 0.7165 (tpp80) REVERT: A4 704 ARG cc_start: 0.8533 (mtt90) cc_final: 0.8215 (mtt-85) REVERT: A4 751 ASN cc_start: 0.8219 (m-40) cc_final: 0.7982 (m110) REVERT: A4 791 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7623 (pt0) REVERT: A4 804 ASP cc_start: 0.7823 (OUTLIER) cc_final: 0.7563 (m-30) REVERT: A4 823 MET cc_start: 0.8427 (mmm) cc_final: 0.7854 (mmm) REVERT: A4 839 GLU cc_start: 0.7417 (mp0) cc_final: 0.6485 (mp0) REVERT: A4 847 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7664 (mt-10) REVERT: A4 853 ASP cc_start: 0.7436 (t70) cc_final: 0.7059 (t0) REVERT: A4 859 SER cc_start: 0.8644 (t) cc_final: 0.8330 (p) REVERT: A4 872 LYS cc_start: 0.8581 (ttpt) cc_final: 0.8165 (tttp) REVERT: A4 880 ASP cc_start: 0.7971 (m-30) cc_final: 0.7742 (m-30) REVERT: A4 897 ARG cc_start: 0.7546 (tpp80) cc_final: 0.7199 (tpp80) REVERT: A4 947 ASP cc_start: 0.7615 (t70) cc_final: 0.7274 (t70) REVERT: B4 53 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7298 (mm-30) REVERT: B4 63 LYS cc_start: 0.4832 (mmtt) cc_final: 0.2430 (ptmm) REVERT: B4 70 LYS cc_start: 0.8543 (ptpt) cc_final: 0.8074 (ptmm) REVERT: B4 72 THR cc_start: 0.8489 (OUTLIER) cc_final: 0.8133 (p) REVERT: B4 102 LYS cc_start: 0.8421 (mtpp) cc_final: 0.8090 (mtpp) REVERT: B4 135 VAL cc_start: 0.9134 (t) cc_final: 0.8914 (p) REVERT: B4 198 SER cc_start: 0.8548 (t) cc_final: 0.8151 (t) REVERT: B4 249 ASN cc_start: 0.8703 (m-40) cc_final: 0.8401 (m-40) REVERT: B4 252 THR cc_start: 0.8485 (m) cc_final: 0.8258 (t) REVERT: B4 258 ASP cc_start: 0.7852 (t0) cc_final: 0.7638 (t0) REVERT: B4 292 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7510 (mm-30) REVERT: B4 337 LYS cc_start: 0.8640 (mttt) cc_final: 0.8322 (mtmm) REVERT: B4 351 LYS cc_start: 0.7640 (ptmt) cc_final: 0.7382 (ptmt) REVERT: B4 354 ARG cc_start: 0.8180 (ttp80) cc_final: 0.7583 (ttm170) REVERT: B4 374 GLN cc_start: 0.8667 (mt0) cc_final: 0.8351 (mt0) REVERT: B4 553 GLN cc_start: 0.8568 (OUTLIER) cc_final: 0.8273 (pt0) REVERT: B4 563 ILE cc_start: 0.8871 (mm) cc_final: 0.8642 (mt) REVERT: B4 569 LYS cc_start: 0.8544 (ttmm) cc_final: 0.8344 (mtmm) REVERT: B4 615 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.8030 (mtm180) REVERT: B4 664 ASP cc_start: 0.7828 (t70) cc_final: 0.7546 (t0) REVERT: B4 671 ASP cc_start: 0.7085 (OUTLIER) cc_final: 0.6784 (p0) REVERT: B4 673 GLU cc_start: 0.7858 (tp30) cc_final: 0.7604 (tp30) REVERT: B4 784 SER cc_start: 0.8628 (p) cc_final: 0.8395 (m) REVERT: B4 795 MET cc_start: 0.8357 (mtm) cc_final: 0.8141 (mtp) REVERT: B4 818 LEU cc_start: 0.9036 (mm) cc_final: 0.8756 (mt) REVERT: B4 837 MET cc_start: 0.8446 (OUTLIER) cc_final: 0.8194 (mtm) REVERT: B4 943 VAL cc_start: 0.8823 (OUTLIER) cc_final: 0.8518 (m) outliers start: 426 outliers final: 272 residues processed: 2654 average time/residue: 1.5771 time to fit residues: 5540.1784 Evaluate side-chains 2790 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 2457 time to evaluate : 6.596 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 182 ILE Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 238 LEU Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 470 LEU Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 496 GLU Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 798 ILE Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 857 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 960 LEU Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1002 LEU Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain Z residue 1175 ASN Chi-restraints excluded: chain Z residue 1219 TYR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 307 ASP Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 736 LYS Chi-restraints excluded: chain A residue 753 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 795 MET Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 845 ILE Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 272 ILE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 861 ASP Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 234 ASN Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 434 LEU Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 567 THR Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 883 ASN Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 184 ILE Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 232 LEU Chi-restraints excluded: chain B1 residue 252 THR Chi-restraints excluded: chain B1 residue 285 ARG Chi-restraints excluded: chain B1 residue 349 VAL Chi-restraints excluded: chain B1 residue 354 ARG Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 509 THR Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 905 GLU Chi-restraints excluded: chain B1 residue 939 SER Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 258 ASP Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 455 MET Chi-restraints excluded: chain A2 residue 467 LEU Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 659 GLN Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 826 ASP Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 874 ASP Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 927 ASP Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 41 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 67 VAL Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 106 THR Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 175 GLU Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 274 LYS Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 823 MET Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 264 THR Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 425 VAL Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 470 ASN Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 680 GLU Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 799 ILE Chi-restraints excluded: chain A3 residue 843 ASP Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 55 ILE Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 287 GLU Chi-restraints excluded: chain B3 residue 400 ILE Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 548 LEU Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 583 GLN Chi-restraints excluded: chain B3 residue 595 VAL Chi-restraints excluded: chain B3 residue 732 GLU Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 841 ILE Chi-restraints excluded: chain B3 residue 842 ASP Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 914 LEU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 397 MET Chi-restraints excluded: chain A4 residue 440 THR Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 563 ILE Chi-restraints excluded: chain A4 residue 584 VAL Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 744 THR Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 791 GLU Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 844 VAL Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 139 LYS Chi-restraints excluded: chain B4 residue 176 VAL Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 433 MET Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 543 MET Chi-restraints excluded: chain B4 residue 553 GLN Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 837 MET Chi-restraints excluded: chain B4 residue 857 ASN Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 902 LEU Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 573 optimal weight: 2.9990 chunk 370 optimal weight: 6.9990 chunk 553 optimal weight: 10.0000 chunk 279 optimal weight: 0.1980 chunk 182 optimal weight: 0.0870 chunk 179 optimal weight: 10.0000 chunk 589 optimal weight: 8.9990 chunk 631 optimal weight: 2.9990 chunk 458 optimal weight: 6.9990 chunk 86 optimal weight: 9.9990 chunk 728 optimal weight: 4.9990 overall best weight: 2.2564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 113 GLN Z 136 ASN ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 318 HIS Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 950 GLN Z1136 GLN Z1175 ASN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN A 833 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 231 GLN ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 751 ASN B1 181 HIS B1 223 ASN B1 857 ASN B1 898 ASN A2 249 ASN A2 583 GLN B2 44 ASN B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 751 ASN A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 651 HIS B3 909 ASN A4 200 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 273 GLN B4 442 ASN B4 528 GLN ** B4 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 857 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.2905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 79089 Z= 0.198 Angle : 0.472 11.236 107324 Z= 0.247 Chirality : 0.040 0.163 12073 Planarity : 0.004 0.071 13915 Dihedral : 3.873 58.486 10713 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 4.75 % Allowed : 27.92 % Favored : 67.32 % 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: 1.47 (0.09), residues: 9642 helix: 2.13 (0.08), residues: 4326 sheet: 0.57 (0.17), residues: 913 loop : -0.06 (0.09), residues: 4403 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPA1 614 HIS 0.008 0.001 HISA4 651 PHE 0.023 0.001 PHE Z 356 TYR 0.016 0.001 TYRA1 494 ARG 0.016 0.000 ARGB1 930 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2897 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 2488 time to evaluate : 6.715 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: Z 5 GLU cc_start: 0.7221 (mp0) cc_final: 0.6808 (mp0) REVERT: Z 23 ASP cc_start: 0.8188 (m-30) cc_final: 0.7959 (m-30) REVERT: Z 28 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8137 (tm130) REVERT: Z 79 GLU cc_start: 0.7888 (mp0) cc_final: 0.7549 (mp0) REVERT: Z 87 GLU cc_start: 0.6790 (mm-30) cc_final: 0.6501 (mm-30) REVERT: Z 131 ASP cc_start: 0.7682 (m-30) cc_final: 0.7374 (m-30) REVERT: Z 152 VAL cc_start: 0.8424 (m) cc_final: 0.7615 (t) REVERT: Z 154 LYS cc_start: 0.7375 (mmtm) cc_final: 0.7103 (mmtm) REVERT: Z 155 GLU cc_start: 0.7188 (tp30) cc_final: 0.6564 (tp30) REVERT: Z 157 GLU cc_start: 0.7140 (mp0) cc_final: 0.5913 (mp0) REVERT: Z 178 GLU cc_start: 0.5846 (pp20) cc_final: 0.5122 (pm20) REVERT: Z 184 GLU cc_start: 0.7042 (tp30) cc_final: 0.6667 (tp30) REVERT: Z 236 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8430 (mp) REVERT: Z 307 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.8160 (mmtm) REVERT: Z 326 GLU cc_start: 0.7864 (mp0) cc_final: 0.7478 (mp0) REVERT: Z 346 LYS cc_start: 0.8413 (mttm) cc_final: 0.8180 (mttm) REVERT: Z 365 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7255 (mp0) REVERT: Z 438 PHE cc_start: 0.8226 (t80) cc_final: 0.7817 (t80) REVERT: Z 448 VAL cc_start: 0.8419 (OUTLIER) cc_final: 0.8047 (p) REVERT: Z 449 TYR cc_start: 0.8264 (m-80) cc_final: 0.8038 (m-80) REVERT: Z 452 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7604 (mt-10) REVERT: Z 468 ASP cc_start: 0.7905 (m-30) cc_final: 0.7695 (m-30) REVERT: Z 470 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8936 (tp) REVERT: Z 490 ARG cc_start: 0.7874 (mtm-85) cc_final: 0.7333 (tpp80) REVERT: Z 496 GLU cc_start: 0.7594 (OUTLIER) cc_final: 0.6877 (tm-30) REVERT: Z 501 ARG cc_start: 0.8204 (tmm-80) cc_final: 0.7939 (ttp80) REVERT: Z 510 LYS cc_start: 0.7994 (tttm) cc_final: 0.7698 (ttmm) REVERT: Z 522 LYS cc_start: 0.7804 (tptp) cc_final: 0.7386 (tttp) REVERT: Z 545 LYS cc_start: 0.8220 (mmtp) cc_final: 0.7507 (mmtm) REVERT: Z 548 ASP cc_start: 0.7767 (m-30) cc_final: 0.7198 (m-30) REVERT: Z 618 ASP cc_start: 0.8217 (t0) cc_final: 0.7913 (t0) REVERT: Z 637 VAL cc_start: 0.8670 (OUTLIER) cc_final: 0.8228 (m) REVERT: Z 654 LYS cc_start: 0.8139 (tptp) cc_final: 0.7411 (tptp) REVERT: Z 661 ARG cc_start: 0.8474 (mtt90) cc_final: 0.8268 (mtt-85) REVERT: Z 686 ASP cc_start: 0.8337 (m-30) cc_final: 0.8026 (m-30) REVERT: Z 700 LYS cc_start: 0.8373 (mtmt) cc_final: 0.8012 (mtpm) REVERT: Z 721 GLN cc_start: 0.7312 (OUTLIER) cc_final: 0.7091 (tm130) REVERT: Z 752 GLU cc_start: 0.7464 (tm-30) cc_final: 0.7079 (tm-30) REVERT: Z 762 ASP cc_start: 0.7454 (t0) cc_final: 0.7148 (t0) REVERT: Z 768 ARG cc_start: 0.8462 (ttp-110) cc_final: 0.8229 (ttp80) REVERT: Z 787 MET cc_start: 0.6208 (mtt) cc_final: 0.5837 (mtm) REVERT: Z 837 SER cc_start: 0.8131 (m) cc_final: 0.7532 (p) REVERT: Z 840 ASN cc_start: 0.7849 (m110) cc_final: 0.7344 (p0) REVERT: Z 857 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8314 (mm) REVERT: Z 874 ASP cc_start: 0.8031 (m-30) cc_final: 0.7680 (m-30) REVERT: Z 876 LYS cc_start: 0.8887 (mttt) cc_final: 0.8360 (mmtm) REVERT: Z 941 MET cc_start: 0.7890 (mmt) cc_final: 0.7665 (mmt) REVERT: Z 968 ASP cc_start: 0.7807 (m-30) cc_final: 0.7535 (m-30) REVERT: Z 992 ARG cc_start: 0.7275 (ttp80) cc_final: 0.6665 (ttp80) REVERT: Z 996 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7713 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8781 (mttt) cc_final: 0.8569 (mttt) REVERT: Z 1002 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8283 (mt) REVERT: Z 1029 LYS cc_start: 0.8531 (mmtm) cc_final: 0.8180 (mmtm) REVERT: Z 1069 ARG cc_start: 0.8222 (mtp180) cc_final: 0.7918 (mtm180) REVERT: Z 1085 ARG cc_start: 0.8057 (ttp-110) cc_final: 0.7845 (mtm110) REVERT: Z 1120 ASP cc_start: 0.8347 (t0) cc_final: 0.8105 (t0) REVERT: Z 1131 GLU cc_start: 0.7858 (tp30) cc_final: 0.7500 (tp30) REVERT: Z 1160 ASP cc_start: 0.8329 (t0) cc_final: 0.8042 (t0) REVERT: Z 1210 LYS cc_start: 0.8976 (tttp) cc_final: 0.8719 (tttm) REVERT: a 134 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7524 (mt-10) REVERT: A 240 LYS cc_start: 0.8714 (OUTLIER) cc_final: 0.8486 (mptm) REVERT: A 245 ASP cc_start: 0.7871 (t0) cc_final: 0.7432 (t0) REVERT: A 274 LYS cc_start: 0.8407 (ttmm) cc_final: 0.8111 (mtpp) REVERT: A 287 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7336 (mm-30) REVERT: A 333 LYS cc_start: 0.8724 (mtpp) cc_final: 0.8513 (mtmm) REVERT: A 344 GLU cc_start: 0.8011 (mt-10) cc_final: 0.7779 (mt-10) REVERT: A 398 SER cc_start: 0.8849 (m) cc_final: 0.8533 (t) REVERT: A 440 THR cc_start: 0.8726 (OUTLIER) cc_final: 0.8482 (m) REVERT: A 473 ASP cc_start: 0.8414 (m-30) cc_final: 0.8181 (m-30) REVERT: A 512 ILE cc_start: 0.8640 (OUTLIER) cc_final: 0.8413 (mt) REVERT: A 577 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7317 (mm-30) REVERT: A 676 GLU cc_start: 0.7666 (tt0) cc_final: 0.7414 (tm-30) REVERT: A 734 MET cc_start: 0.8748 (tpp) cc_final: 0.8317 (ttm) REVERT: A 760 ASN cc_start: 0.7861 (t0) cc_final: 0.7567 (t0) REVERT: A 795 MET cc_start: 0.8267 (OUTLIER) cc_final: 0.8008 (mmm) REVERT: A 907 LYS cc_start: 0.6403 (ttpp) cc_final: 0.6003 (tppp) REVERT: A 923 LEU cc_start: 0.8473 (tp) cc_final: 0.8215 (tt) REVERT: A 927 ASP cc_start: 0.8451 (p0) cc_final: 0.8164 (p0) REVERT: A 934 ASP cc_start: 0.8255 (p0) cc_final: 0.8024 (p0) REVERT: A 947 ASP cc_start: 0.7891 (t0) cc_final: 0.7605 (t0) REVERT: A 952 TYR cc_start: 0.8576 (m-80) cc_final: 0.8180 (m-80) REVERT: B 32 ASP cc_start: 0.7194 (OUTLIER) cc_final: 0.6946 (m-30) REVERT: B 53 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7470 (mt-10) REVERT: B 62 SER cc_start: 0.8661 (m) cc_final: 0.8448 (p) REVERT: B 70 LYS cc_start: 0.7874 (mmtt) cc_final: 0.7590 (mmtt) REVERT: B 90 LYS cc_start: 0.8346 (tptp) cc_final: 0.8124 (mtpp) REVERT: B 94 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7735 (mp0) REVERT: B 102 LYS cc_start: 0.8497 (mttm) cc_final: 0.8236 (mtpp) REVERT: B 135 VAL cc_start: 0.8770 (t) cc_final: 0.8506 (p) REVERT: B 154 MET cc_start: 0.8459 (mmm) cc_final: 0.8170 (mmm) REVERT: B 245 ASP cc_start: 0.7934 (t0) cc_final: 0.7596 (t0) REVERT: B 268 SER cc_start: 0.8645 (OUTLIER) cc_final: 0.8427 (t) REVERT: B 284 ASP cc_start: 0.8110 (m-30) cc_final: 0.7900 (m-30) REVERT: B 285 ARG cc_start: 0.8306 (mmm160) cc_final: 0.7833 (mmp-170) REVERT: B 362 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7956 (mt-10) REVERT: B 397 MET cc_start: 0.8942 (mmm) cc_final: 0.8670 (mmt) REVERT: B 398 SER cc_start: 0.8737 (m) cc_final: 0.8519 (t) REVERT: B 400 ILE cc_start: 0.8102 (mm) cc_final: 0.7840 (mt) REVERT: B 472 MET cc_start: 0.8555 (tpt) cc_final: 0.8266 (tpt) REVERT: B 507 ASN cc_start: 0.8490 (t0) cc_final: 0.8035 (t0) REVERT: B 542 ASP cc_start: 0.7970 (p0) cc_final: 0.7755 (p0) REVERT: B 574 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.7498 (mtm-85) REVERT: B 581 GLN cc_start: 0.8613 (tt0) cc_final: 0.8382 (tt0) REVERT: B 584 VAL cc_start: 0.8540 (m) cc_final: 0.8288 (p) REVERT: B 603 LEU cc_start: 0.8987 (mt) cc_final: 0.8757 (mt) REVERT: B 649 ASP cc_start: 0.8388 (m-30) cc_final: 0.8150 (m-30) REVERT: B 660 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8627 (mt) REVERT: B 793 MET cc_start: 0.8673 (ttt) cc_final: 0.8397 (ttt) REVERT: B 803 VAL cc_start: 0.8553 (m) cc_final: 0.8200 (t) REVERT: B 853 ASP cc_start: 0.7566 (t0) cc_final: 0.7347 (t0) REVERT: B 900 LYS cc_start: 0.8122 (mmtm) cc_final: 0.7815 (mtpp) REVERT: B 901 LYS cc_start: 0.8301 (mttt) cc_final: 0.7963 (mttp) REVERT: B 911 SER cc_start: 0.8723 (t) cc_final: 0.8337 (p) REVERT: B 930 ARG cc_start: 0.8263 (mtp85) cc_final: 0.8035 (ttm110) REVERT: B 947 ASP cc_start: 0.8207 (m-30) cc_final: 0.7987 (m-30) REVERT: B 950 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8527 (t) REVERT: A1 240 LYS cc_start: 0.8761 (OUTLIER) cc_final: 0.8347 (mppt) REVERT: A1 268 SER cc_start: 0.8598 (t) cc_final: 0.8265 (p) REVERT: A1 274 LYS cc_start: 0.8404 (mttt) cc_final: 0.8135 (mmmm) REVERT: A1 339 ASP cc_start: 0.8272 (m-30) cc_final: 0.7956 (m-30) REVERT: A1 362 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7734 (mt-10) REVERT: A1 395 LYS cc_start: 0.8899 (ttmm) cc_final: 0.8639 (ttmt) REVERT: A1 439 THR cc_start: 0.8505 (t) cc_final: 0.8284 (p) REVERT: A1 463 MET cc_start: 0.8060 (mtp) cc_final: 0.7547 (ttp) REVERT: A1 566 LEU cc_start: 0.8627 (mt) cc_final: 0.8358 (mm) REVERT: A1 607 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7978 (ttt-90) REVERT: A1 650 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7494 (tt0) REVERT: A1 676 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7257 (tm-30) REVERT: A1 703 GLU cc_start: 0.7443 (mm-30) cc_final: 0.7108 (mm-30) REVERT: A1 704 ARG cc_start: 0.8508 (tpp-160) cc_final: 0.8198 (ttm-80) REVERT: A1 734 MET cc_start: 0.8574 (ttm) cc_final: 0.8312 (ttp) REVERT: A1 754 ASP cc_start: 0.7905 (t0) cc_final: 0.7646 (t0) REVERT: A1 840 ASP cc_start: 0.8041 (p0) cc_final: 0.7725 (p0) REVERT: A1 904 TYR cc_start: 0.8661 (m-10) cc_final: 0.8438 (m-80) REVERT: A1 911 SER cc_start: 0.8846 (p) cc_final: 0.8613 (t) REVERT: A1 913 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7891 (mtm180) REVERT: B1 48 ARG cc_start: 0.5321 (mtm180) cc_final: 0.4554 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8056 (ptmm) REVERT: B1 66 ASP cc_start: 0.8084 (t0) cc_final: 0.7835 (t0) REVERT: B1 78 ASP cc_start: 0.8186 (t0) cc_final: 0.7890 (t0) REVERT: B1 105 GLU cc_start: 0.7836 (tt0) cc_final: 0.7539 (tt0) REVERT: B1 113 THR cc_start: 0.8632 (m) cc_final: 0.8385 (p) REVERT: B1 235 LYS cc_start: 0.8525 (tttt) cc_final: 0.8228 (ttpp) REVERT: B1 240 LYS cc_start: 0.8597 (mptp) cc_final: 0.8082 (mptp) REVERT: B1 255 SER cc_start: 0.8454 (t) cc_final: 0.8224 (t) REVERT: B1 256 PHE cc_start: 0.8006 (t80) cc_final: 0.7708 (t80) REVERT: B1 340 ASP cc_start: 0.7824 (m-30) cc_final: 0.7556 (m-30) REVERT: B1 354 ARG cc_start: 0.8391 (OUTLIER) cc_final: 0.8052 (ptm-80) REVERT: B1 433 MET cc_start: 0.6646 (tmt) cc_final: 0.6151 (tmt) REVERT: B1 569 LYS cc_start: 0.8667 (mttp) cc_final: 0.8368 (mttp) REVERT: B1 664 ASP cc_start: 0.7501 (t0) cc_final: 0.7146 (t0) REVERT: B1 686 ARG cc_start: 0.8205 (ttm110) cc_final: 0.7975 (ttm-80) REVERT: B1 711 ASN cc_start: 0.7958 (t0) cc_final: 0.7687 (t0) REVERT: B1 754 ASP cc_start: 0.7991 (t70) cc_final: 0.7733 (t70) REVERT: B1 778 ARG cc_start: 0.8552 (mmp80) cc_final: 0.8102 (mmp80) REVERT: B1 793 MET cc_start: 0.8834 (OUTLIER) cc_final: 0.7949 (ttm) REVERT: B1 795 MET cc_start: 0.8437 (mmm) cc_final: 0.8196 (mtm) REVERT: B1 801 VAL cc_start: 0.8735 (p) cc_final: 0.8496 (m) REVERT: B1 811 ASP cc_start: 0.8027 (m-30) cc_final: 0.7741 (m-30) REVERT: B1 818 LEU cc_start: 0.8894 (mm) cc_final: 0.8608 (mt) REVERT: B1 820 ARG cc_start: 0.7914 (ttm170) cc_final: 0.7563 (ttm-80) REVERT: B1 876 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8700 (tt) REVERT: B1 906 SER cc_start: 0.8860 (m) cc_final: 0.8577 (t) REVERT: B1 914 LEU cc_start: 0.8499 (tt) cc_final: 0.8256 (tp) REVERT: B1 942 ARG cc_start: 0.8899 (OUTLIER) cc_final: 0.8555 (mtt180) REVERT: B1 943 VAL cc_start: 0.8651 (OUTLIER) cc_final: 0.8421 (m) REVERT: B1 946 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8258 (mtmt) REVERT: B1 950 VAL cc_start: 0.8981 (OUTLIER) cc_final: 0.8671 (t) REVERT: A2 195 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8419 (tt) REVERT: A2 220 SER cc_start: 0.8461 (t) cc_final: 0.8098 (p) REVERT: A2 287 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7315 (tp30) REVERT: A2 337 LYS cc_start: 0.8668 (mtpp) cc_final: 0.8417 (mtmm) REVERT: A2 574 ARG cc_start: 0.7921 (ttm110) cc_final: 0.7511 (mmm-85) REVERT: A2 576 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.7153 (pm20) REVERT: A2 602 PHE cc_start: 0.8861 (t80) cc_final: 0.8587 (t80) REVERT: A2 635 SER cc_start: 0.8961 (t) cc_final: 0.8681 (m) REVERT: A2 652 SER cc_start: 0.8655 (p) cc_final: 0.8364 (m) REVERT: A2 661 ASN cc_start: 0.8374 (p0) cc_final: 0.8096 (p0) REVERT: A2 801 VAL cc_start: 0.8692 (OUTLIER) cc_final: 0.8441 (m) REVERT: A2 837 MET cc_start: 0.8398 (tpt) cc_final: 0.7878 (mmm) REVERT: A2 892 ILE cc_start: 0.8456 (OUTLIER) cc_final: 0.8180 (mt) REVERT: A2 947 ASP cc_start: 0.8146 (t0) cc_final: 0.7740 (t0) REVERT: B2 33 THR cc_start: 0.8158 (OUTLIER) cc_final: 0.7768 (p) REVERT: B2 54 ILE cc_start: 0.8720 (mt) cc_final: 0.8506 (OUTLIER) REVERT: B2 63 LYS cc_start: 0.6908 (OUTLIER) cc_final: 0.6289 (tmtt) REVERT: B2 78 ASP cc_start: 0.8338 (t0) cc_final: 0.8057 (t0) REVERT: B2 82 LYS cc_start: 0.8502 (mtmm) cc_final: 0.8246 (mttp) REVERT: B2 94 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7167 (mm-30) REVERT: B2 97 LYS cc_start: 0.8339 (mmtm) cc_final: 0.8054 (mmtm) REVERT: B2 274 LYS cc_start: 0.8428 (OUTLIER) cc_final: 0.8173 (mtmm) REVERT: B2 282 TYR cc_start: 0.8785 (t80) cc_final: 0.8432 (t80) REVERT: B2 354 ARG cc_start: 0.8597 (OUTLIER) cc_final: 0.8143 (ptt180) REVERT: B2 360 GLU cc_start: 0.7098 (tm-30) cc_final: 0.6703 (tm-30) REVERT: B2 460 ARG cc_start: 0.8261 (mtm-85) cc_final: 0.7905 (mtm180) REVERT: B2 461 ILE cc_start: 0.8970 (mt) cc_final: 0.8705 (tt) REVERT: B2 468 ASP cc_start: 0.7873 (m-30) cc_final: 0.7631 (t0) REVERT: B2 474 VAL cc_start: 0.8576 (OUTLIER) cc_final: 0.8228 (p) REVERT: B2 507 ASN cc_start: 0.8611 (t0) cc_final: 0.8397 (t0) REVERT: B2 526 ARG cc_start: 0.8760 (mtm-85) cc_final: 0.8461 (mtt-85) REVERT: B2 569 LYS cc_start: 0.8996 (mtmm) cc_final: 0.8686 (mtmm) REVERT: B2 583 GLN cc_start: 0.8410 (tp40) cc_final: 0.8040 (tp-100) REVERT: B2 604 ARG cc_start: 0.8244 (ttp-170) cc_final: 0.7816 (mtt-85) REVERT: B2 664 ASP cc_start: 0.8075 (t70) cc_final: 0.7807 (t70) REVERT: B2 691 SER cc_start: 0.9018 (t) cc_final: 0.8654 (m) REVERT: B2 712 HIS cc_start: 0.8652 (t70) cc_final: 0.8360 (t-170) REVERT: B2 754 ASP cc_start: 0.8192 (t70) cc_final: 0.7934 (t0) REVERT: B2 865 THR cc_start: 0.8502 (t) cc_final: 0.8189 (p) REVERT: B2 943 VAL cc_start: 0.8826 (p) cc_final: 0.8555 (m) REVERT: A3 362 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8126 (mt-10) REVERT: A3 372 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8557 (OUTLIER) REVERT: A3 545 VAL cc_start: 0.8847 (m) cc_final: 0.8630 (p) REVERT: A3 581 GLN cc_start: 0.8735 (tt0) cc_final: 0.8465 (tt0) REVERT: A3 672 LYS cc_start: 0.8433 (ttmm) cc_final: 0.8211 (ttmm) REVERT: A3 673 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7241 (mt-10) REVERT: A3 743 THR cc_start: 0.8669 (m) cc_final: 0.8327 (p) REVERT: A3 760 ASN cc_start: 0.7900 (t0) cc_final: 0.7520 (t0) REVERT: A3 772 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8051 (mpt) REVERT: A3 776 SER cc_start: 0.8873 (m) cc_final: 0.8657 (p) REVERT: A3 859 SER cc_start: 0.8678 (t) cc_final: 0.8220 (p) REVERT: A3 861 ASP cc_start: 0.8075 (m-30) cc_final: 0.7612 (m-30) REVERT: A3 863 MET cc_start: 0.8108 (OUTLIER) cc_final: 0.7597 (mtt) REVERT: A3 908 MET cc_start: 0.8188 (mtp) cc_final: 0.7975 (mtt) REVERT: B3 33 THR cc_start: 0.8263 (OUTLIER) cc_final: 0.7989 (p) REVERT: B3 48 ARG cc_start: 0.5751 (OUTLIER) cc_final: 0.5150 (mtm110) REVERT: B3 55 ILE cc_start: 0.9026 (OUTLIER) cc_final: 0.8820 (mt) REVERT: B3 61 SER cc_start: 0.8608 (OUTLIER) cc_final: 0.8322 (p) REVERT: B3 63 LYS cc_start: 0.6495 (tmtt) cc_final: 0.5163 (mtpt) REVERT: B3 102 LYS cc_start: 0.8229 (mmtp) cc_final: 0.7955 (mttp) REVERT: B3 113 THR cc_start: 0.8676 (m) cc_final: 0.8357 (p) REVERT: B3 114 ILE cc_start: 0.8952 (pt) cc_final: 0.8662 (pt) REVERT: B3 144 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7302 (tm-30) REVERT: B3 197 GLN cc_start: 0.8194 (tt0) cc_final: 0.7929 (tp40) REVERT: B3 248 SER cc_start: 0.8717 (OUTLIER) cc_final: 0.8406 (p) REVERT: B3 274 LYS cc_start: 0.8200 (mttt) cc_final: 0.7944 (mttm) REVERT: B3 337 LYS cc_start: 0.8757 (mtpp) cc_final: 0.8505 (mtmm) REVERT: B3 387 GLU cc_start: 0.7593 (mm-30) cc_final: 0.7374 (mm-30) REVERT: B3 541 ILE cc_start: 0.8833 (mm) cc_final: 0.8590 (mt) REVERT: B3 583 GLN cc_start: 0.8585 (OUTLIER) cc_final: 0.8312 (tt0) REVERT: B3 595 VAL cc_start: 0.8287 (OUTLIER) cc_final: 0.8044 (m) REVERT: B3 637 ARG cc_start: 0.7932 (mtm110) cc_final: 0.7488 (mtm110) REVERT: B3 680 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7910 (mt-10) REVERT: B3 754 ASP cc_start: 0.7983 (t70) cc_final: 0.7682 (t0) REVERT: B3 764 TYR cc_start: 0.8732 (m-80) cc_final: 0.8319 (m-80) REVERT: B3 853 ASP cc_start: 0.7747 (t0) cc_final: 0.7505 (t0) REVERT: B3 876 LEU cc_start: 0.8859 (tp) cc_final: 0.8634 (tt) REVERT: B3 900 LYS cc_start: 0.8272 (mptt) cc_final: 0.8050 (mptt) REVERT: B3 914 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8430 (tt) REVERT: B3 926 SER cc_start: 0.8595 (m) cc_final: 0.8348 (p) REVERT: B3 943 VAL cc_start: 0.8657 (OUTLIER) cc_final: 0.8420 (m) REVERT: B3 946 LYS cc_start: 0.8213 (mtmm) cc_final: 0.7994 (mtmm) REVERT: B3 951 VAL cc_start: 0.9006 (t) cc_final: 0.8788 (m) REVERT: A4 212 GLN cc_start: 0.7827 (mm110) cc_final: 0.7539 (mm110) REVERT: A4 245 ASP cc_start: 0.7815 (t0) cc_final: 0.7511 (t0) REVERT: A4 253 ASP cc_start: 0.7941 (t0) cc_final: 0.7619 (t0) REVERT: A4 268 SER cc_start: 0.8639 (t) cc_final: 0.8254 (p) REVERT: A4 270 ARG cc_start: 0.7903 (mmt180) cc_final: 0.7406 (mmt180) REVERT: A4 344 GLU cc_start: 0.8041 (tt0) cc_final: 0.7824 (tt0) REVERT: A4 401 SER cc_start: 0.8792 (t) cc_final: 0.8431 (m) REVERT: A4 461 ILE cc_start: 0.8736 (tp) cc_final: 0.8442 (pt) REVERT: A4 506 THR cc_start: 0.8483 (OUTLIER) cc_final: 0.8176 (p) REVERT: A4 523 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7861 (ttm) REVERT: A4 554 VAL cc_start: 0.8892 (m) cc_final: 0.8610 (p) REVERT: A4 576 GLU cc_start: 0.7416 (mp0) cc_final: 0.7117 (mp0) REVERT: A4 577 GLU cc_start: 0.7192 (tm-30) cc_final: 0.6933 (tm-30) REVERT: A4 589 ASN cc_start: 0.7699 (t0) cc_final: 0.7293 (t0) REVERT: A4 604 ARG cc_start: 0.7372 (OUTLIER) cc_final: 0.7147 (tpp80) REVERT: A4 704 ARG cc_start: 0.8524 (mtt90) cc_final: 0.8219 (mtt-85) REVERT: A4 751 ASN cc_start: 0.8219 (m-40) cc_final: 0.7985 (m110) REVERT: A4 791 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7626 (pt0) REVERT: A4 804 ASP cc_start: 0.7817 (OUTLIER) cc_final: 0.7557 (m-30) REVERT: A4 823 MET cc_start: 0.8428 (mmm) cc_final: 0.7857 (mmm) REVERT: A4 839 GLU cc_start: 0.7408 (mp0) cc_final: 0.6465 (mp0) REVERT: A4 847 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7661 (mt-10) REVERT: A4 853 ASP cc_start: 0.7431 (t70) cc_final: 0.7050 (t0) REVERT: A4 859 SER cc_start: 0.8639 (t) cc_final: 0.8313 (p) REVERT: A4 872 LYS cc_start: 0.8580 (ttpt) cc_final: 0.8164 (tttp) REVERT: A4 880 ASP cc_start: 0.7967 (m-30) cc_final: 0.7739 (m-30) REVERT: A4 897 ARG cc_start: 0.7533 (tpp80) cc_final: 0.7175 (tpp80) REVERT: A4 947 ASP cc_start: 0.7622 (t70) cc_final: 0.7274 (t70) REVERT: B4 53 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7296 (mm-30) REVERT: B4 63 LYS cc_start: 0.4801 (mmtt) cc_final: 0.2406 (ptmm) REVERT: B4 70 LYS cc_start: 0.8548 (ptpt) cc_final: 0.8077 (ptmm) REVERT: B4 72 THR cc_start: 0.8473 (OUTLIER) cc_final: 0.8149 (p) REVERT: B4 102 LYS cc_start: 0.8420 (mtpp) cc_final: 0.8086 (mtpp) REVERT: B4 135 VAL cc_start: 0.9129 (t) cc_final: 0.8917 (p) REVERT: B4 198 SER cc_start: 0.8552 (t) cc_final: 0.8153 (t) REVERT: B4 249 ASN cc_start: 0.8685 (m-40) cc_final: 0.8381 (m-40) REVERT: B4 252 THR cc_start: 0.8480 (m) cc_final: 0.8252 (t) REVERT: B4 258 ASP cc_start: 0.7859 (t0) cc_final: 0.7644 (t0) REVERT: B4 292 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7501 (mm-30) REVERT: B4 337 LYS cc_start: 0.8644 (mttt) cc_final: 0.8323 (mtmm) REVERT: B4 351 LYS cc_start: 0.7589 (ptmt) cc_final: 0.7357 (ptmt) REVERT: B4 354 ARG cc_start: 0.8166 (ttp80) cc_final: 0.7564 (ttm170) REVERT: B4 374 GLN cc_start: 0.8679 (mt0) cc_final: 0.8383 (mt0) REVERT: B4 528 GLN cc_start: 0.8734 (OUTLIER) cc_final: 0.8485 (tp-100) REVERT: B4 553 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8259 (pt0) REVERT: B4 563 ILE cc_start: 0.8864 (mm) cc_final: 0.8632 (mt) REVERT: B4 615 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8059 (mtm180) REVERT: B4 664 ASP cc_start: 0.7831 (t70) cc_final: 0.7548 (t0) REVERT: B4 671 ASP cc_start: 0.7053 (OUTLIER) cc_final: 0.6690 (p0) REVERT: B4 673 GLU cc_start: 0.7865 (tp30) cc_final: 0.7616 (tp30) REVERT: B4 711 ASN cc_start: 0.7911 (t0) cc_final: 0.7680 (t0) REVERT: B4 784 SER cc_start: 0.8629 (p) cc_final: 0.8389 (m) REVERT: B4 818 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8745 (mt) REVERT: B4 837 MET cc_start: 0.8452 (OUTLIER) cc_final: 0.8182 (mtm) REVERT: B4 943 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8511 (m) outliers start: 409 outliers final: 278 residues processed: 2650 average time/residue: 1.5750 time to fit residues: 5517.5831 Evaluate side-chains 2794 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 2451 time to evaluate : 6.532 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 43 ASN Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 182 ILE Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 470 LEU Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 496 GLU Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 596 SER Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 857 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 983 LYS Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1002 LEU Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain Z residue 1175 ASN Chi-restraints excluded: chain Z residue 1219 TYR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 512 ILE Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 736 LYS Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 795 MET Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 32 ASP Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 69 ASP Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 455 MET Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 434 LEU Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 534 GLU Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 567 THR Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 650 GLU Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 895 GLU Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 908 MET Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 927 ASP Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 32 ASP Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 140 THR Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 232 LEU Chi-restraints excluded: chain B1 residue 252 THR Chi-restraints excluded: chain B1 residue 285 ARG Chi-restraints excluded: chain B1 residue 349 VAL Chi-restraints excluded: chain B1 residue 354 ARG Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 741 ASP Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 871 LEU Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 905 GLU Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 946 LYS Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 258 ASP Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 455 MET Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 576 GLU Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 650 GLU Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 822 ILE Chi-restraints excluded: chain A2 residue 826 ASP Chi-restraints excluded: chain A2 residue 874 ASP Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 927 ASP Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 67 VAL Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 106 THR Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 124 LEU Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 175 GLU Chi-restraints excluded: chain B2 residue 184 ILE Chi-restraints excluded: chain B2 residue 274 LYS Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 455 MET Chi-restraints excluded: chain B2 residue 474 VAL Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 823 MET Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 929 MET Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 264 THR Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 425 VAL Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 470 ASN Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 651 HIS Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 816 THR Chi-restraints excluded: chain A3 residue 842 ASP Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 55 ILE Chi-restraints excluded: chain B3 residue 61 SER Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 248 SER Chi-restraints excluded: chain B3 residue 287 GLU Chi-restraints excluded: chain B3 residue 400 ILE Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 548 LEU Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 583 GLN Chi-restraints excluded: chain B3 residue 595 VAL Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 841 ILE Chi-restraints excluded: chain B3 residue 842 ASP Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 914 LEU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 440 THR Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 563 ILE Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 716 LEU Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 791 GLU Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 927 ASP Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 139 LYS Chi-restraints excluded: chain B4 residue 176 VAL Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 398 SER Chi-restraints excluded: chain B4 residue 433 MET Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 528 GLN Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 553 GLN Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 818 LEU Chi-restraints excluded: chain B4 residue 837 MET Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 843 optimal weight: 9.9990 chunk 888 optimal weight: 1.9990 chunk 810 optimal weight: 10.0000 chunk 864 optimal weight: 0.7980 chunk 520 optimal weight: 0.9990 chunk 376 optimal weight: 9.9990 chunk 678 optimal weight: 6.9990 chunk 265 optimal weight: 0.9980 chunk 780 optimal weight: 7.9990 chunk 817 optimal weight: 5.9990 chunk 861 optimal weight: 8.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 113 GLN Z 136 ASN Z 254 ASN Z 318 HIS Z 425 ASN Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 950 GLN Z1136 GLN Z1175 ASN A 234 ASN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 442 ASN A 661 ASN A 833 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 231 GLN ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 659 GLN A1 751 ASN A1 909 ASN B1 181 HIS B1 898 ASN A2 249 ASN ** A2 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 751 ASN A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 651 HIS B3 659 GLN B3 715 ASN B3 909 ASN A4 200 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 273 GLN B4 442 ASN B4 528 GLN ** B4 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 0.2952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 79089 Z= 0.192 Angle : 0.476 9.877 107324 Z= 0.248 Chirality : 0.040 0.189 12073 Planarity : 0.004 0.061 13915 Dihedral : 3.849 57.651 10713 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 4.65 % Allowed : 28.27 % Favored : 67.08 % 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: 1.51 (0.09), residues: 9642 helix: 2.16 (0.08), residues: 4326 sheet: 0.51 (0.18), residues: 827 loop : 0.01 (0.09), residues: 4489 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPA1 614 HIS 0.011 0.001 HISA4 651 PHE 0.023 0.001 PHE Z 356 TYR 0.026 0.001 TYRB1 303 ARG 0.015 0.000 ARG A 556 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2870 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 2470 time to evaluate : 6.686 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 5 GLU cc_start: 0.7209 (mp0) cc_final: 0.6807 (mp0) REVERT: Z 23 ASP cc_start: 0.8191 (m-30) cc_final: 0.7960 (m-30) REVERT: Z 28 GLN cc_start: 0.8351 (tm-30) cc_final: 0.8112 (tm130) REVERT: Z 79 GLU cc_start: 0.7881 (mp0) cc_final: 0.7536 (mp0) REVERT: Z 87 GLU cc_start: 0.6799 (mm-30) cc_final: 0.6512 (mm-30) REVERT: Z 131 ASP cc_start: 0.7690 (m-30) cc_final: 0.7468 (m-30) REVERT: Z 152 VAL cc_start: 0.8454 (m) cc_final: 0.7592 (t) REVERT: Z 154 LYS cc_start: 0.7386 (mmtm) cc_final: 0.7164 (mmtm) REVERT: Z 155 GLU cc_start: 0.7162 (tp30) cc_final: 0.6689 (tp30) REVERT: Z 157 GLU cc_start: 0.7140 (mp0) cc_final: 0.5931 (mp0) REVERT: Z 178 GLU cc_start: 0.5809 (pp20) cc_final: 0.5071 (pm20) REVERT: Z 184 GLU cc_start: 0.7006 (tp30) cc_final: 0.6640 (tp30) REVERT: Z 236 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8419 (mp) REVERT: Z 291 ASN cc_start: 0.7957 (m-40) cc_final: 0.7629 (m-40) REVERT: Z 307 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.8163 (mmtm) REVERT: Z 346 LYS cc_start: 0.8422 (mttm) cc_final: 0.8181 (mttm) REVERT: Z 365 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: Z 438 PHE cc_start: 0.8217 (t80) cc_final: 0.7834 (t80) REVERT: Z 448 VAL cc_start: 0.8407 (OUTLIER) cc_final: 0.8027 (p) REVERT: Z 449 TYR cc_start: 0.8265 (m-80) cc_final: 0.8047 (m-80) REVERT: Z 452 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7602 (mt-10) REVERT: Z 468 ASP cc_start: 0.7902 (m-30) cc_final: 0.7689 (m-30) REVERT: Z 470 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8932 (tp) REVERT: Z 490 ARG cc_start: 0.7877 (mtm-85) cc_final: 0.7325 (tpp80) REVERT: Z 496 GLU cc_start: 0.7590 (OUTLIER) cc_final: 0.6886 (tm-30) REVERT: Z 501 ARG cc_start: 0.8171 (tmm-80) cc_final: 0.7937 (ttp80) REVERT: Z 510 LYS cc_start: 0.7993 (tttm) cc_final: 0.7693 (ttmt) REVERT: Z 522 LYS cc_start: 0.7758 (tptp) cc_final: 0.7359 (tttp) REVERT: Z 545 LYS cc_start: 0.8219 (mmtp) cc_final: 0.7465 (mmtm) REVERT: Z 548 ASP cc_start: 0.7751 (m-30) cc_final: 0.7182 (m-30) REVERT: Z 618 ASP cc_start: 0.8209 (t0) cc_final: 0.7899 (t0) REVERT: Z 637 VAL cc_start: 0.8665 (OUTLIER) cc_final: 0.8223 (m) REVERT: Z 654 LYS cc_start: 0.8138 (tptp) cc_final: 0.7418 (tptp) REVERT: Z 676 ASP cc_start: 0.8474 (OUTLIER) cc_final: 0.8170 (m-30) REVERT: Z 700 LYS cc_start: 0.8364 (mtmt) cc_final: 0.8116 (mtpm) REVERT: Z 752 GLU cc_start: 0.7361 (tm-30) cc_final: 0.6971 (tm-30) REVERT: Z 762 ASP cc_start: 0.7437 (t0) cc_final: 0.7127 (t0) REVERT: Z 768 ARG cc_start: 0.8459 (ttp-110) cc_final: 0.8229 (ttp80) REVERT: Z 787 MET cc_start: 0.6204 (mtt) cc_final: 0.5905 (mtm) REVERT: Z 837 SER cc_start: 0.8092 (m) cc_final: 0.7522 (p) REVERT: Z 840 ASN cc_start: 0.7810 (m110) cc_final: 0.7324 (p0) REVERT: Z 857 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8294 (mm) REVERT: Z 874 ASP cc_start: 0.8028 (m-30) cc_final: 0.7656 (m-30) REVERT: Z 876 LYS cc_start: 0.8859 (mttt) cc_final: 0.8361 (mmtm) REVERT: Z 941 MET cc_start: 0.7893 (mmt) cc_final: 0.7664 (mmt) REVERT: Z 968 ASP cc_start: 0.7814 (m-30) cc_final: 0.7538 (m-30) REVERT: Z 992 ARG cc_start: 0.7284 (ttp80) cc_final: 0.6678 (ttp80) REVERT: Z 996 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7719 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8788 (mttt) cc_final: 0.8569 (mttt) REVERT: Z 1002 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8297 (mt) REVERT: Z 1069 ARG cc_start: 0.8212 (mtp180) cc_final: 0.7812 (mtm180) REVERT: Z 1085 ARG cc_start: 0.8052 (ttp-110) cc_final: 0.7841 (mtm110) REVERT: Z 1120 ASP cc_start: 0.8336 (t0) cc_final: 0.8113 (t0) REVERT: Z 1131 GLU cc_start: 0.7862 (tp30) cc_final: 0.7505 (tp30) REVERT: Z 1160 ASP cc_start: 0.8328 (t0) cc_final: 0.8042 (t0) REVERT: Z 1210 LYS cc_start: 0.9003 (tttp) cc_final: 0.8694 (tttp) REVERT: a 134 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7499 (mt-10) REVERT: A 240 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8462 (mptm) REVERT: A 245 ASP cc_start: 0.7860 (t0) cc_final: 0.7466 (t0) REVERT: A 274 LYS cc_start: 0.8407 (ttmm) cc_final: 0.8119 (mtpp) REVERT: A 287 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7325 (mm-30) REVERT: A 333 LYS cc_start: 0.8721 (mtpp) cc_final: 0.8513 (mtmm) REVERT: A 344 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7780 (mt-10) REVERT: A 398 SER cc_start: 0.8833 (m) cc_final: 0.8522 (t) REVERT: A 440 THR cc_start: 0.8721 (OUTLIER) cc_final: 0.8479 (m) REVERT: A 473 ASP cc_start: 0.8398 (m-30) cc_final: 0.8167 (m-30) REVERT: A 512 ILE cc_start: 0.8616 (OUTLIER) cc_final: 0.8411 (mt) REVERT: A 577 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7320 (mm-30) REVERT: A 676 GLU cc_start: 0.7659 (tt0) cc_final: 0.7419 (tm-30) REVERT: A 734 MET cc_start: 0.8744 (tpp) cc_final: 0.8310 (ttm) REVERT: A 760 ASN cc_start: 0.7859 (t0) cc_final: 0.7561 (t0) REVERT: A 795 MET cc_start: 0.8270 (OUTLIER) cc_final: 0.8017 (mmm) REVERT: A 907 LYS cc_start: 0.6412 (ttpp) cc_final: 0.6023 (tppp) REVERT: A 923 LEU cc_start: 0.8484 (tp) cc_final: 0.8215 (tt) REVERT: A 927 ASP cc_start: 0.8426 (p0) cc_final: 0.8113 (p0) REVERT: A 934 ASP cc_start: 0.8233 (p0) cc_final: 0.7999 (p0) REVERT: A 947 ASP cc_start: 0.7889 (t0) cc_final: 0.7610 (t0) REVERT: A 952 TYR cc_start: 0.8567 (m-80) cc_final: 0.8165 (m-80) REVERT: B 32 ASP cc_start: 0.7185 (OUTLIER) cc_final: 0.6938 (m-30) REVERT: B 48 ARG cc_start: 0.6419 (mtm180) cc_final: 0.6208 (mtm110) REVERT: B 53 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7467 (mt-10) REVERT: B 70 LYS cc_start: 0.7871 (mmtt) cc_final: 0.7586 (mmtt) REVERT: B 90 LYS cc_start: 0.8350 (tptp) cc_final: 0.8133 (mtpp) REVERT: B 94 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7738 (mp0) REVERT: B 154 MET cc_start: 0.8452 (mmm) cc_final: 0.8159 (mmm) REVERT: B 245 ASP cc_start: 0.7936 (t0) cc_final: 0.7602 (t0) REVERT: B 268 SER cc_start: 0.8642 (OUTLIER) cc_final: 0.8424 (t) REVERT: B 284 ASP cc_start: 0.8107 (m-30) cc_final: 0.7898 (m-30) REVERT: B 285 ARG cc_start: 0.8303 (mmm160) cc_final: 0.7829 (mmp-170) REVERT: B 362 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7967 (mt-10) REVERT: B 397 MET cc_start: 0.8950 (mmm) cc_final: 0.8668 (mmt) REVERT: B 398 SER cc_start: 0.8732 (m) cc_final: 0.8520 (t) REVERT: B 400 ILE cc_start: 0.8137 (mm) cc_final: 0.7880 (mt) REVERT: B 507 ASN cc_start: 0.8493 (t0) cc_final: 0.8051 (t0) REVERT: B 542 ASP cc_start: 0.7991 (p0) cc_final: 0.7772 (p0) REVERT: B 574 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.7507 (mtm-85) REVERT: B 581 GLN cc_start: 0.8610 (tt0) cc_final: 0.8375 (tt0) REVERT: B 584 VAL cc_start: 0.8541 (m) cc_final: 0.8297 (p) REVERT: B 603 LEU cc_start: 0.8982 (mt) cc_final: 0.8762 (mt) REVERT: B 649 ASP cc_start: 0.8393 (m-30) cc_final: 0.8153 (m-30) REVERT: B 660 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8623 (mt) REVERT: B 793 MET cc_start: 0.8587 (ttt) cc_final: 0.8319 (ttt) REVERT: B 803 VAL cc_start: 0.8553 (m) cc_final: 0.8204 (t) REVERT: B 853 ASP cc_start: 0.7562 (t0) cc_final: 0.7336 (t0) REVERT: B 900 LYS cc_start: 0.8120 (mmtm) cc_final: 0.7816 (mtpp) REVERT: B 901 LYS cc_start: 0.8306 (mttt) cc_final: 0.7966 (mttp) REVERT: B 911 SER cc_start: 0.8638 (t) cc_final: 0.8411 (p) REVERT: B 930 ARG cc_start: 0.8265 (mtp85) cc_final: 0.8035 (ttm110) REVERT: B 947 ASP cc_start: 0.8203 (m-30) cc_final: 0.7991 (m-30) REVERT: B 950 VAL cc_start: 0.8865 (OUTLIER) cc_final: 0.8521 (t) REVERT: A1 185 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8133 (mmmm) REVERT: A1 240 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8343 (mppt) REVERT: A1 268 SER cc_start: 0.8598 (t) cc_final: 0.8259 (p) REVERT: A1 274 LYS cc_start: 0.8401 (mttt) cc_final: 0.8133 (mmmm) REVERT: A1 339 ASP cc_start: 0.8279 (m-30) cc_final: 0.7961 (m-30) REVERT: A1 362 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7734 (mt-10) REVERT: A1 395 LYS cc_start: 0.8879 (ttmm) cc_final: 0.8618 (ttmt) REVERT: A1 439 THR cc_start: 0.8513 (t) cc_final: 0.8297 (p) REVERT: A1 463 MET cc_start: 0.8053 (OUTLIER) cc_final: 0.7536 (ttp) REVERT: A1 566 LEU cc_start: 0.8626 (mt) cc_final: 0.8354 (mm) REVERT: A1 607 ARG cc_start: 0.8269 (OUTLIER) cc_final: 0.7971 (ttt-90) REVERT: A1 650 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7468 (tt0) REVERT: A1 676 GLU cc_start: 0.7607 (tm-30) cc_final: 0.7243 (tm-30) REVERT: A1 703 GLU cc_start: 0.7450 (mm-30) cc_final: 0.7113 (mm-30) REVERT: A1 704 ARG cc_start: 0.8511 (tpp-160) cc_final: 0.8195 (ttm-80) REVERT: A1 734 MET cc_start: 0.8577 (ttm) cc_final: 0.8319 (ttp) REVERT: A1 754 ASP cc_start: 0.7897 (t0) cc_final: 0.7649 (t0) REVERT: A1 840 ASP cc_start: 0.8043 (p0) cc_final: 0.7743 (p0) REVERT: A1 904 TYR cc_start: 0.8654 (m-10) cc_final: 0.8443 (m-80) REVERT: A1 911 SER cc_start: 0.8844 (p) cc_final: 0.8609 (t) REVERT: A1 913 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7890 (mtm180) REVERT: B1 48 ARG cc_start: 0.5296 (mtm180) cc_final: 0.4507 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8006 (ptmm) REVERT: B1 66 ASP cc_start: 0.8099 (t0) cc_final: 0.7849 (t0) REVERT: B1 78 ASP cc_start: 0.8187 (t0) cc_final: 0.7884 (t0) REVERT: B1 105 GLU cc_start: 0.7774 (tt0) cc_final: 0.7469 (tt0) REVERT: B1 113 THR cc_start: 0.8679 (m) cc_final: 0.8419 (p) REVERT: B1 235 LYS cc_start: 0.8510 (tttt) cc_final: 0.8224 (ttpp) REVERT: B1 240 LYS cc_start: 0.8605 (mptp) cc_final: 0.8129 (mttp) REVERT: B1 255 SER cc_start: 0.8439 (t) cc_final: 0.8208 (t) REVERT: B1 256 PHE cc_start: 0.7993 (t80) cc_final: 0.7686 (t80) REVERT: B1 340 ASP cc_start: 0.7824 (m-30) cc_final: 0.7548 (m-30) REVERT: B1 354 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.8060 (ptm-80) REVERT: B1 433 MET cc_start: 0.6667 (tmt) cc_final: 0.6209 (tmt) REVERT: B1 569 LYS cc_start: 0.8657 (mttp) cc_final: 0.8372 (mttp) REVERT: B1 664 ASP cc_start: 0.7492 (t0) cc_final: 0.7132 (t0) REVERT: B1 686 ARG cc_start: 0.8209 (ttm110) cc_final: 0.7978 (ttm-80) REVERT: B1 711 ASN cc_start: 0.7948 (t0) cc_final: 0.7678 (t0) REVERT: B1 754 ASP cc_start: 0.7990 (t70) cc_final: 0.7735 (t70) REVERT: B1 778 ARG cc_start: 0.8554 (mmp80) cc_final: 0.8111 (mmp80) REVERT: B1 793 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.7952 (ttm) REVERT: B1 795 MET cc_start: 0.8411 (mmm) cc_final: 0.8007 (mtt) REVERT: B1 801 VAL cc_start: 0.8748 (p) cc_final: 0.8508 (m) REVERT: B1 811 ASP cc_start: 0.8027 (m-30) cc_final: 0.7735 (m-30) REVERT: B1 818 LEU cc_start: 0.8885 (mm) cc_final: 0.8596 (mt) REVERT: B1 863 MET cc_start: 0.8267 (mtm) cc_final: 0.7318 (mpt) REVERT: B1 876 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8700 (tt) REVERT: B1 906 SER cc_start: 0.8864 (m) cc_final: 0.8578 (t) REVERT: B1 914 LEU cc_start: 0.8506 (tt) cc_final: 0.8273 (tp) REVERT: B1 942 ARG cc_start: 0.8897 (OUTLIER) cc_final: 0.8554 (mtt180) REVERT: B1 943 VAL cc_start: 0.8642 (OUTLIER) cc_final: 0.8409 (m) REVERT: B1 950 VAL cc_start: 0.8983 (OUTLIER) cc_final: 0.8672 (t) REVERT: A2 195 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8431 (tt) REVERT: A2 220 SER cc_start: 0.8457 (t) cc_final: 0.8095 (p) REVERT: A2 287 GLU cc_start: 0.7533 (OUTLIER) cc_final: 0.7321 (tp30) REVERT: A2 337 LYS cc_start: 0.8646 (mtpp) cc_final: 0.8399 (mtmm) REVERT: A2 574 ARG cc_start: 0.7929 (ttm110) cc_final: 0.7511 (mmm-85) REVERT: A2 576 GLU cc_start: 0.7395 (pm20) cc_final: 0.7156 (pm20) REVERT: A2 602 PHE cc_start: 0.8846 (t80) cc_final: 0.8584 (t80) REVERT: A2 635 SER cc_start: 0.8965 (t) cc_final: 0.8678 (m) REVERT: A2 649 ASP cc_start: 0.8390 (m-30) cc_final: 0.8106 (m-30) REVERT: A2 652 SER cc_start: 0.8654 (p) cc_final: 0.8374 (m) REVERT: A2 661 ASN cc_start: 0.8365 (p0) cc_final: 0.8087 (p0) REVERT: A2 801 VAL cc_start: 0.8700 (OUTLIER) cc_final: 0.8437 (m) REVERT: A2 837 MET cc_start: 0.8373 (tpt) cc_final: 0.7873 (mmm) REVERT: A2 892 ILE cc_start: 0.8458 (OUTLIER) cc_final: 0.8184 (mt) REVERT: A2 947 ASP cc_start: 0.8146 (t0) cc_final: 0.7736 (t0) REVERT: B2 33 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7767 (p) REVERT: B2 63 LYS cc_start: 0.6896 (OUTLIER) cc_final: 0.6285 (tmtt) REVERT: B2 78 ASP cc_start: 0.8346 (t0) cc_final: 0.8050 (t0) REVERT: B2 82 LYS cc_start: 0.8499 (mtmm) cc_final: 0.8247 (mttp) REVERT: B2 94 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7148 (mm-30) REVERT: B2 97 LYS cc_start: 0.8343 (mmtm) cc_final: 0.8057 (mmtm) REVERT: B2 274 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.8171 (mtmm) REVERT: B2 282 TYR cc_start: 0.8770 (t80) cc_final: 0.8468 (t80) REVERT: B2 354 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8148 (ptt180) REVERT: B2 360 GLU cc_start: 0.7104 (tm-30) cc_final: 0.6710 (tm-30) REVERT: B2 460 ARG cc_start: 0.8262 (mtm-85) cc_final: 0.7851 (mtm180) REVERT: B2 461 ILE cc_start: 0.8962 (mt) cc_final: 0.8702 (tt) REVERT: B2 468 ASP cc_start: 0.7883 (m-30) cc_final: 0.7658 (t0) REVERT: B2 474 VAL cc_start: 0.8572 (OUTLIER) cc_final: 0.8233 (p) REVERT: B2 526 ARG cc_start: 0.8758 (mtm-85) cc_final: 0.8461 (mtt-85) REVERT: B2 569 LYS cc_start: 0.8996 (mtmm) cc_final: 0.8690 (mtmm) REVERT: B2 581 GLN cc_start: 0.8324 (OUTLIER) cc_final: 0.8085 (tt0) REVERT: B2 583 GLN cc_start: 0.8427 (tp40) cc_final: 0.8036 (tp-100) REVERT: B2 604 ARG cc_start: 0.8148 (ttp-170) cc_final: 0.7799 (mtt-85) REVERT: B2 664 ASP cc_start: 0.8072 (t70) cc_final: 0.7801 (t70) REVERT: B2 691 SER cc_start: 0.8992 (t) cc_final: 0.8658 (m) REVERT: B2 712 HIS cc_start: 0.8645 (t70) cc_final: 0.8349 (t-170) REVERT: B2 754 ASP cc_start: 0.8193 (t70) cc_final: 0.7935 (t0) REVERT: B2 865 THR cc_start: 0.8500 (t) cc_final: 0.8183 (p) REVERT: B2 941 SER cc_start: 0.8542 (m) cc_final: 0.8284 (p) REVERT: B2 943 VAL cc_start: 0.8823 (p) cc_final: 0.8558 (m) REVERT: A3 362 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8076 (mt-10) REVERT: A3 372 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8525 (OUTLIER) REVERT: A3 545 VAL cc_start: 0.8843 (m) cc_final: 0.8628 (p) REVERT: A3 581 GLN cc_start: 0.8744 (tt0) cc_final: 0.8517 (tt0) REVERT: A3 583 GLN cc_start: 0.8582 (tt0) cc_final: 0.8382 (tt0) REVERT: A3 673 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7255 (mt-10) REVERT: A3 743 THR cc_start: 0.8652 (m) cc_final: 0.8306 (p) REVERT: A3 751 ASN cc_start: 0.8052 (m-40) cc_final: 0.7835 (m-40) REVERT: A3 760 ASN cc_start: 0.7891 (t0) cc_final: 0.7518 (t0) REVERT: A3 772 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8043 (mpt) REVERT: A3 776 SER cc_start: 0.8873 (m) cc_final: 0.8658 (p) REVERT: A3 859 SER cc_start: 0.8672 (t) cc_final: 0.8217 (p) REVERT: A3 861 ASP cc_start: 0.8072 (m-30) cc_final: 0.7614 (m-30) REVERT: A3 863 MET cc_start: 0.8100 (OUTLIER) cc_final: 0.7584 (mtt) REVERT: A3 908 MET cc_start: 0.8192 (mtp) cc_final: 0.7972 (mtt) REVERT: B3 33 THR cc_start: 0.8264 (OUTLIER) cc_final: 0.7992 (p) REVERT: B3 48 ARG cc_start: 0.5734 (OUTLIER) cc_final: 0.5141 (mtm110) REVERT: B3 55 ILE cc_start: 0.9025 (OUTLIER) cc_final: 0.8819 (mt) REVERT: B3 63 LYS cc_start: 0.6496 (tmtt) cc_final: 0.5132 (mtpt) REVERT: B3 102 LYS cc_start: 0.8227 (mmtp) cc_final: 0.7917 (mttp) REVERT: B3 113 THR cc_start: 0.8678 (m) cc_final: 0.8364 (p) REVERT: B3 114 ILE cc_start: 0.8952 (pt) cc_final: 0.8662 (pt) REVERT: B3 144 GLU cc_start: 0.7914 (tm-30) cc_final: 0.7289 (tm-30) REVERT: B3 197 GLN cc_start: 0.8192 (tt0) cc_final: 0.7973 (tp40) REVERT: B3 274 LYS cc_start: 0.8201 (mttt) cc_final: 0.7951 (mttm) REVERT: B3 337 LYS cc_start: 0.8756 (mtpp) cc_final: 0.8505 (mtmm) REVERT: B3 349 VAL cc_start: 0.7937 (OUTLIER) cc_final: 0.7732 (p) REVERT: B3 387 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7371 (mm-30) REVERT: B3 541 ILE cc_start: 0.8831 (mm) cc_final: 0.8592 (mt) REVERT: B3 583 GLN cc_start: 0.8585 (OUTLIER) cc_final: 0.8253 (tt0) REVERT: B3 595 VAL cc_start: 0.8270 (OUTLIER) cc_final: 0.8030 (m) REVERT: B3 637 ARG cc_start: 0.7933 (mtm110) cc_final: 0.7484 (mtm110) REVERT: B3 680 GLU cc_start: 0.8128 (mt-10) cc_final: 0.7908 (mt-10) REVERT: B3 754 ASP cc_start: 0.7984 (t70) cc_final: 0.7675 (t0) REVERT: B3 764 TYR cc_start: 0.8732 (m-80) cc_final: 0.8323 (m-80) REVERT: B3 853 ASP cc_start: 0.7750 (t0) cc_final: 0.7502 (t0) REVERT: B3 876 LEU cc_start: 0.8849 (tp) cc_final: 0.8631 (tt) REVERT: B3 900 LYS cc_start: 0.8276 (mptt) cc_final: 0.8035 (mptt) REVERT: B3 926 SER cc_start: 0.8589 (m) cc_final: 0.8345 (p) REVERT: B3 943 VAL cc_start: 0.8656 (OUTLIER) cc_final: 0.8418 (m) REVERT: B3 946 LYS cc_start: 0.8213 (mtmm) cc_final: 0.7993 (mtmm) REVERT: B3 951 VAL cc_start: 0.9005 (t) cc_final: 0.8789 (m) REVERT: A4 212 GLN cc_start: 0.7822 (mm110) cc_final: 0.7533 (mm110) REVERT: A4 245 ASP cc_start: 0.7816 (t0) cc_final: 0.7500 (t0) REVERT: A4 253 ASP cc_start: 0.7944 (t0) cc_final: 0.7569 (t0) REVERT: A4 268 SER cc_start: 0.8636 (t) cc_final: 0.8253 (p) REVERT: A4 270 ARG cc_start: 0.7891 (mmt180) cc_final: 0.7407 (mmt180) REVERT: A4 344 GLU cc_start: 0.8057 (tt0) cc_final: 0.7839 (tt0) REVERT: A4 401 SER cc_start: 0.8784 (t) cc_final: 0.8423 (m) REVERT: A4 433 MET cc_start: 0.8579 (mtm) cc_final: 0.8311 (mtm) REVERT: A4 461 ILE cc_start: 0.8743 (tp) cc_final: 0.8445 (pt) REVERT: A4 506 THR cc_start: 0.8486 (OUTLIER) cc_final: 0.8180 (p) REVERT: A4 523 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7859 (ttm) REVERT: A4 554 VAL cc_start: 0.8892 (m) cc_final: 0.8610 (p) REVERT: A4 576 GLU cc_start: 0.7425 (mp0) cc_final: 0.7120 (mp0) REVERT: A4 577 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6927 (tm-30) REVERT: A4 589 ASN cc_start: 0.7693 (t0) cc_final: 0.7285 (t0) REVERT: A4 604 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.7104 (tpp80) REVERT: A4 704 ARG cc_start: 0.8498 (mtt90) cc_final: 0.8207 (mtt-85) REVERT: A4 751 ASN cc_start: 0.8224 (m-40) cc_final: 0.7989 (m110) REVERT: A4 791 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7637 (pt0) REVERT: A4 804 ASP cc_start: 0.7798 (OUTLIER) cc_final: 0.7558 (m-30) REVERT: A4 823 MET cc_start: 0.8429 (mmm) cc_final: 0.7847 (mmm) REVERT: A4 839 GLU cc_start: 0.7405 (mp0) cc_final: 0.6455 (mp0) REVERT: A4 847 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7672 (mt-10) REVERT: A4 853 ASP cc_start: 0.7438 (t70) cc_final: 0.7026 (t0) REVERT: A4 859 SER cc_start: 0.8634 (t) cc_final: 0.8304 (p) REVERT: A4 865 THR cc_start: 0.8381 (p) cc_final: 0.8140 (t) REVERT: A4 872 LYS cc_start: 0.8578 (ttpt) cc_final: 0.8166 (tttp) REVERT: A4 880 ASP cc_start: 0.7967 (m-30) cc_final: 0.7742 (m-30) REVERT: A4 897 ARG cc_start: 0.7529 (tpp80) cc_final: 0.7174 (tpp80) REVERT: A4 947 ASP cc_start: 0.7623 (t70) cc_final: 0.7274 (t70) REVERT: B4 53 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7299 (mm-30) REVERT: B4 63 LYS cc_start: 0.4802 (mmtt) cc_final: 0.2406 (ptmm) REVERT: B4 70 LYS cc_start: 0.8545 (ptpt) cc_final: 0.8106 (ptmm) REVERT: B4 72 THR cc_start: 0.8482 (OUTLIER) cc_final: 0.8118 (p) REVERT: B4 102 LYS cc_start: 0.8416 (mtpp) cc_final: 0.8085 (mtpp) REVERT: B4 135 VAL cc_start: 0.9129 (t) cc_final: 0.8914 (p) REVERT: B4 198 SER cc_start: 0.8562 (t) cc_final: 0.8169 (t) REVERT: B4 249 ASN cc_start: 0.8688 (m-40) cc_final: 0.8370 (m-40) REVERT: B4 252 THR cc_start: 0.8475 (m) cc_final: 0.8245 (t) REVERT: B4 258 ASP cc_start: 0.7863 (t0) cc_final: 0.7641 (t0) REVERT: B4 292 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7493 (mm-30) REVERT: B4 337 LYS cc_start: 0.8634 (mttt) cc_final: 0.8325 (mtmm) REVERT: B4 351 LYS cc_start: 0.7542 (ptmt) cc_final: 0.7308 (ptmt) REVERT: B4 354 ARG cc_start: 0.8166 (ttp80) cc_final: 0.7563 (ttm170) REVERT: B4 374 GLN cc_start: 0.8683 (mt0) cc_final: 0.8387 (mt0) REVERT: B4 553 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8259 (pt0) REVERT: B4 563 ILE cc_start: 0.8856 (mm) cc_final: 0.8622 (mt) REVERT: B4 615 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8049 (mtm180) REVERT: B4 664 ASP cc_start: 0.7836 (t70) cc_final: 0.7537 (t0) REVERT: B4 671 ASP cc_start: 0.7037 (OUTLIER) cc_final: 0.6690 (p0) REVERT: B4 673 GLU cc_start: 0.7865 (tp30) cc_final: 0.7618 (tp30) REVERT: B4 784 SER cc_start: 0.8623 (p) cc_final: 0.8387 (m) REVERT: B4 818 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8733 (mt) REVERT: B4 837 MET cc_start: 0.8442 (OUTLIER) cc_final: 0.8179 (mtm) REVERT: B4 875 ILE cc_start: 0.8583 (OUTLIER) cc_final: 0.8089 (mt) REVERT: B4 943 VAL cc_start: 0.8795 (OUTLIER) cc_final: 0.8510 (m) outliers start: 400 outliers final: 270 residues processed: 2627 average time/residue: 1.5776 time to fit residues: 5496.2364 Evaluate side-chains 2773 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 2438 time to evaluate : 6.567 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 43 ASN Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 175 ARG Chi-restraints excluded: chain Z residue 182 ILE Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 470 LEU Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 496 GLU Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 549 LEU Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 857 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 875 MET Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 1002 LEU Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain Z residue 1219 TYR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 512 ILE Chi-restraints excluded: chain A residue 515 ASN Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 680 GLU Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 776 SER Chi-restraints excluded: chain A residue 795 MET Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 842 ASP Chi-restraints excluded: chain A residue 845 ILE Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 877 ILE Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 32 ASP Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 69 ASP Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 574 ARG Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 782 ASP Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 185 LYS Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 420 ASP Chi-restraints excluded: chain A1 residue 434 LEU Chi-restraints excluded: chain A1 residue 463 MET Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 534 GLU Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 650 GLU Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 730 ILE Chi-restraints excluded: chain A1 residue 776 SER Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 895 GLU Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 927 ASP Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 200 ASN Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 232 LEU Chi-restraints excluded: chain B1 residue 252 THR Chi-restraints excluded: chain B1 residue 285 ARG Chi-restraints excluded: chain B1 residue 349 VAL Chi-restraints excluded: chain B1 residue 354 ARG Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 803 VAL Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 905 GLU Chi-restraints excluded: chain B1 residue 942 ARG Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 258 ASP Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 452 LEU Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 650 GLU Chi-restraints excluded: chain A2 residue 665 GLU Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 763 VAL Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 826 ASP Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 874 ASP Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 927 ASP Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 106 THR Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 124 LEU Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 175 GLU Chi-restraints excluded: chain B2 residue 274 LYS Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 361 ILE Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 455 MET Chi-restraints excluded: chain B2 residue 474 VAL Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 581 GLN Chi-restraints excluded: chain B2 residue 615 ARG Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 692 LEU Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 823 MET Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 264 THR Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 425 VAL Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 470 ASN Chi-restraints excluded: chain A3 residue 511 ASP Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 544 SER Chi-restraints excluded: chain A3 residue 567 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 651 HIS Chi-restraints excluded: chain A3 residue 720 ILE Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 816 THR Chi-restraints excluded: chain A3 residue 842 ASP Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain A3 residue 946 LYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 55 ILE Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 349 VAL Chi-restraints excluded: chain B3 residue 400 ILE Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 519 ASP Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 583 GLN Chi-restraints excluded: chain B3 residue 595 VAL Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 782 ASP Chi-restraints excluded: chain B3 residue 841 ILE Chi-restraints excluded: chain B3 residue 842 ASP Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 440 THR Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 563 ILE Chi-restraints excluded: chain A4 residue 604 ARG Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 716 LEU Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 744 THR Chi-restraints excluded: chain A4 residue 765 VAL Chi-restraints excluded: chain A4 residue 791 GLU Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 844 VAL Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 927 ASP Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 139 LYS Chi-restraints excluded: chain B4 residue 173 THR Chi-restraints excluded: chain B4 residue 176 VAL Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 352 GLN Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 553 GLN Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 589 ASN Chi-restraints excluded: chain B4 residue 615 ARG Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 818 LEU Chi-restraints excluded: chain B4 residue 837 MET Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 567 optimal weight: 5.9990 chunk 913 optimal weight: 7.9990 chunk 557 optimal weight: 1.9990 chunk 433 optimal weight: 0.9990 chunk 635 optimal weight: 0.7980 chunk 958 optimal weight: 5.9990 chunk 882 optimal weight: 6.9990 chunk 763 optimal weight: 3.9990 chunk 79 optimal weight: 0.0170 chunk 589 optimal weight: 9.9990 chunk 467 optimal weight: 3.9990 overall best weight: 1.5624 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 113 GLN Z 136 ASN ** Z 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 314 ASN Z 318 HIS Z 721 GLN ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 842 ASN Z 950 GLN Z1136 GLN Z1175 ASN A 234 ASN A 374 GLN A 661 ASN B 146 GLN B 231 GLN ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 659 GLN A1 751 ASN B1 181 HIS B1 898 ASN A2 249 ASN ** A2 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 507 ASN B2 760 ASN B2 883 ASN B2 898 ASN ** A3 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 896 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 553 GLN B3 651 HIS B3 715 ASN B3 909 ASN A4 200 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 273 GLN B4 442 ASN B4 528 GLN ** B4 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.2998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 79089 Z= 0.161 Angle : 0.471 13.101 107324 Z= 0.244 Chirality : 0.040 0.180 12073 Planarity : 0.004 0.097 13915 Dihedral : 3.792 56.804 10713 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 5.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 4.04 % Allowed : 28.97 % Favored : 66.99 % 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: 1.57 (0.09), residues: 9642 helix: 2.20 (0.08), residues: 4323 sheet: 0.49 (0.18), residues: 883 loop : 0.04 (0.09), residues: 4436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Z 237 HIS 0.011 0.001 HISA4 651 PHE 0.025 0.001 PHE Z 356 TYR 0.025 0.001 TYRB1 303 ARG 0.019 0.000 ARGB1 930 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19284 Ramachandran restraints generated. 9642 Oldfield, 0 Emsley, 9642 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2816 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2468 time to evaluate : 6.626 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 23 ASP cc_start: 0.8170 (m-30) cc_final: 0.7939 (m-30) REVERT: Z 79 GLU cc_start: 0.7861 (mp0) cc_final: 0.7530 (mp0) REVERT: Z 87 GLU cc_start: 0.6799 (mm-30) cc_final: 0.6504 (mm-30) REVERT: Z 131 ASP cc_start: 0.7687 (m-30) cc_final: 0.7357 (m-30) REVERT: Z 152 VAL cc_start: 0.8443 (m) cc_final: 0.6671 (t) REVERT: Z 154 LYS cc_start: 0.7392 (mmtm) cc_final: 0.7063 (mmtm) REVERT: Z 155 GLU cc_start: 0.7154 (tp30) cc_final: 0.6710 (tp30) REVERT: Z 157 GLU cc_start: 0.7134 (mp0) cc_final: 0.5977 (mp0) REVERT: Z 178 GLU cc_start: 0.5751 (pp20) cc_final: 0.5002 (pm20) REVERT: Z 180 ASN cc_start: 0.7480 (m-40) cc_final: 0.7159 (m110) REVERT: Z 184 GLU cc_start: 0.6964 (tp30) cc_final: 0.6598 (tp30) REVERT: Z 236 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8426 (mp) REVERT: Z 298 MET cc_start: 0.7694 (mmm) cc_final: 0.7479 (tpp) REVERT: Z 303 TYR cc_start: 0.8000 (t80) cc_final: 0.7664 (t80) REVERT: Z 346 LYS cc_start: 0.8426 (mttm) cc_final: 0.8179 (mttm) REVERT: Z 365 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7237 (mp0) REVERT: Z 379 MET cc_start: 0.8192 (OUTLIER) cc_final: 0.7953 (ttp) REVERT: Z 397 LYS cc_start: 0.8713 (mttp) cc_final: 0.8504 (ttmt) REVERT: Z 438 PHE cc_start: 0.8258 (t80) cc_final: 0.7843 (t80) REVERT: Z 448 VAL cc_start: 0.8403 (OUTLIER) cc_final: 0.8040 (p) REVERT: Z 449 TYR cc_start: 0.8257 (m-80) cc_final: 0.8034 (m-80) REVERT: Z 452 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7623 (mt-10) REVERT: Z 468 ASP cc_start: 0.7903 (m-30) cc_final: 0.7691 (m-30) REVERT: Z 490 ARG cc_start: 0.7868 (mtm-85) cc_final: 0.7314 (tpp80) REVERT: Z 496 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6862 (tm-30) REVERT: Z 501 ARG cc_start: 0.8148 (tmm-80) cc_final: 0.7929 (ttp80) REVERT: Z 510 LYS cc_start: 0.7991 (tttm) cc_final: 0.7679 (ttmt) REVERT: Z 522 LYS cc_start: 0.7729 (tptp) cc_final: 0.7302 (tttp) REVERT: Z 545 LYS cc_start: 0.8210 (mmtp) cc_final: 0.7405 (mmtm) REVERT: Z 548 ASP cc_start: 0.7751 (m-30) cc_final: 0.7178 (m-30) REVERT: Z 618 ASP cc_start: 0.8205 (t0) cc_final: 0.7901 (t0) REVERT: Z 637 VAL cc_start: 0.8663 (OUTLIER) cc_final: 0.8221 (m) REVERT: Z 654 LYS cc_start: 0.8146 (tptp) cc_final: 0.7423 (tptp) REVERT: Z 676 ASP cc_start: 0.8441 (OUTLIER) cc_final: 0.8146 (m-30) REVERT: Z 700 LYS cc_start: 0.8358 (mtmt) cc_final: 0.8117 (mtpm) REVERT: Z 709 GLU cc_start: 0.7101 (mp0) cc_final: 0.5234 (mp0) REVERT: Z 752 GLU cc_start: 0.7344 (tm-30) cc_final: 0.6953 (tm-30) REVERT: Z 762 ASP cc_start: 0.7419 (t0) cc_final: 0.7120 (t0) REVERT: Z 768 ARG cc_start: 0.8447 (ttp-110) cc_final: 0.8223 (ttp80) REVERT: Z 787 MET cc_start: 0.6538 (mtt) cc_final: 0.6192 (mtm) REVERT: Z 837 SER cc_start: 0.8058 (m) cc_final: 0.7335 (p) REVERT: Z 840 ASN cc_start: 0.7814 (m110) cc_final: 0.7296 (p0) REVERT: Z 857 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8296 (mm) REVERT: Z 874 ASP cc_start: 0.8042 (m-30) cc_final: 0.7679 (m-30) REVERT: Z 876 LYS cc_start: 0.8793 (mttt) cc_final: 0.8523 (mttm) REVERT: Z 941 MET cc_start: 0.7901 (mmt) cc_final: 0.7668 (mmt) REVERT: Z 968 ASP cc_start: 0.7818 (m-30) cc_final: 0.7532 (m-30) REVERT: Z 992 ARG cc_start: 0.7273 (ttp80) cc_final: 0.6645 (ttp80) REVERT: Z 996 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7721 (mt-10) REVERT: Z 1000 LYS cc_start: 0.8763 (mttt) cc_final: 0.8535 (mttt) REVERT: Z 1002 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8278 (mt) REVERT: Z 1069 ARG cc_start: 0.8190 (mtp180) cc_final: 0.7906 (mtm180) REVERT: Z 1085 ARG cc_start: 0.8019 (ttp-110) cc_final: 0.7802 (mtm110) REVERT: Z 1120 ASP cc_start: 0.8316 (t0) cc_final: 0.8112 (t0) REVERT: Z 1131 GLU cc_start: 0.7857 (tp30) cc_final: 0.7508 (tp30) REVERT: Z 1160 ASP cc_start: 0.8333 (t0) cc_final: 0.8072 (t0) REVERT: Z 1210 LYS cc_start: 0.8987 (tttp) cc_final: 0.8782 (tttt) REVERT: a 134 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7487 (mt-10) REVERT: A 240 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8443 (mmtp) REVERT: A 245 ASP cc_start: 0.7845 (t0) cc_final: 0.7467 (t0) REVERT: A 274 LYS cc_start: 0.8398 (ttmm) cc_final: 0.8113 (mtpp) REVERT: A 287 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7340 (mm-30) REVERT: A 333 LYS cc_start: 0.8714 (mtpp) cc_final: 0.8507 (mtmm) REVERT: A 344 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7761 (mt-10) REVERT: A 398 SER cc_start: 0.8821 (m) cc_final: 0.8524 (t) REVERT: A 440 THR cc_start: 0.8720 (OUTLIER) cc_final: 0.8478 (m) REVERT: A 512 ILE cc_start: 0.8579 (OUTLIER) cc_final: 0.8313 (mp) REVERT: A 577 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7308 (mm-30) REVERT: A 676 GLU cc_start: 0.7648 (tt0) cc_final: 0.7404 (tm-30) REVERT: A 734 MET cc_start: 0.8725 (tpp) cc_final: 0.8309 (ttm) REVERT: A 760 ASN cc_start: 0.7861 (t0) cc_final: 0.7555 (t0) REVERT: A 795 MET cc_start: 0.8210 (OUTLIER) cc_final: 0.7969 (mmm) REVERT: A 907 LYS cc_start: 0.6402 (ttpp) cc_final: 0.6023 (tppp) REVERT: A 923 LEU cc_start: 0.8482 (tp) cc_final: 0.8215 (tt) REVERT: A 927 ASP cc_start: 0.8417 (p0) cc_final: 0.8091 (p0) REVERT: A 934 ASP cc_start: 0.8239 (p0) cc_final: 0.8009 (p0) REVERT: A 947 ASP cc_start: 0.7892 (t0) cc_final: 0.7640 (t0) REVERT: A 952 TYR cc_start: 0.8482 (m-80) cc_final: 0.8049 (m-80) REVERT: B 32 ASP cc_start: 0.7163 (OUTLIER) cc_final: 0.6947 (m-30) REVERT: B 53 GLU cc_start: 0.7699 (mt-10) cc_final: 0.7469 (mt-10) REVERT: B 70 LYS cc_start: 0.7864 (mmtt) cc_final: 0.7581 (mmtt) REVERT: B 90 LYS cc_start: 0.8352 (tptp) cc_final: 0.8132 (mtpp) REVERT: B 94 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7752 (mt-10) REVERT: B 144 GLU cc_start: 0.7850 (tm-30) cc_final: 0.7517 (tm-30) REVERT: B 154 MET cc_start: 0.8407 (mmm) cc_final: 0.8143 (mmm) REVERT: B 245 ASP cc_start: 0.7930 (t0) cc_final: 0.7597 (t0) REVERT: B 268 SER cc_start: 0.8636 (OUTLIER) cc_final: 0.8419 (t) REVERT: B 284 ASP cc_start: 0.8102 (m-30) cc_final: 0.7892 (m-30) REVERT: B 285 ARG cc_start: 0.8291 (mmm160) cc_final: 0.7815 (mmp-170) REVERT: B 362 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7948 (mt-10) REVERT: B 397 MET cc_start: 0.8940 (mmm) cc_final: 0.8661 (mmt) REVERT: B 398 SER cc_start: 0.8720 (m) cc_final: 0.8504 (t) REVERT: B 400 ILE cc_start: 0.8068 (mm) cc_final: 0.7789 (mt) REVERT: B 542 ASP cc_start: 0.8001 (p0) cc_final: 0.7784 (p0) REVERT: B 581 GLN cc_start: 0.8601 (tt0) cc_final: 0.8363 (tt0) REVERT: B 584 VAL cc_start: 0.8514 (m) cc_final: 0.8273 (p) REVERT: B 603 LEU cc_start: 0.8967 (mt) cc_final: 0.8745 (mt) REVERT: B 643 TYR cc_start: 0.8910 (m-80) cc_final: 0.8594 (m-80) REVERT: B 649 ASP cc_start: 0.8349 (m-30) cc_final: 0.8101 (m-30) REVERT: B 660 ILE cc_start: 0.8880 (OUTLIER) cc_final: 0.8604 (mt) REVERT: B 803 VAL cc_start: 0.8538 (m) cc_final: 0.8193 (t) REVERT: B 900 LYS cc_start: 0.8116 (mmtm) cc_final: 0.7819 (mtpp) REVERT: B 901 LYS cc_start: 0.8307 (mttt) cc_final: 0.7962 (mttp) REVERT: B 930 ARG cc_start: 0.8262 (mtp85) cc_final: 0.8033 (ttm110) REVERT: B 950 VAL cc_start: 0.8873 (OUTLIER) cc_final: 0.8508 (t) REVERT: A1 185 LYS cc_start: 0.8735 (OUTLIER) cc_final: 0.8141 (mmmm) REVERT: A1 240 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8344 (mppt) REVERT: A1 268 SER cc_start: 0.8608 (t) cc_final: 0.8270 (p) REVERT: A1 274 LYS cc_start: 0.8391 (mttt) cc_final: 0.8127 (mmmm) REVERT: A1 339 ASP cc_start: 0.8274 (m-30) cc_final: 0.7956 (m-30) REVERT: A1 362 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7717 (mt-10) REVERT: A1 395 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8620 (ttmt) REVERT: A1 439 THR cc_start: 0.8488 (t) cc_final: 0.8284 (p) REVERT: A1 463 MET cc_start: 0.8050 (OUTLIER) cc_final: 0.7529 (ttp) REVERT: A1 566 LEU cc_start: 0.8627 (mt) cc_final: 0.8362 (mm) REVERT: A1 607 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.7953 (ttt-90) REVERT: A1 650 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7422 (tt0) REVERT: A1 676 GLU cc_start: 0.7577 (tm-30) cc_final: 0.7222 (tm-30) REVERT: A1 703 GLU cc_start: 0.7458 (mm-30) cc_final: 0.7132 (mm-30) REVERT: A1 704 ARG cc_start: 0.8506 (tpp-160) cc_final: 0.8199 (ttm-80) REVERT: A1 734 MET cc_start: 0.8565 (ttm) cc_final: 0.8310 (ttt) REVERT: A1 754 ASP cc_start: 0.7873 (t0) cc_final: 0.7630 (t0) REVERT: A1 840 ASP cc_start: 0.8067 (p0) cc_final: 0.7771 (p0) REVERT: A1 904 TYR cc_start: 0.8662 (m-10) cc_final: 0.8433 (m-80) REVERT: A1 911 SER cc_start: 0.8831 (p) cc_final: 0.8598 (t) REVERT: A1 913 ARG cc_start: 0.8268 (OUTLIER) cc_final: 0.7891 (mtm180) REVERT: B1 48 ARG cc_start: 0.5269 (mtm180) cc_final: 0.4489 (mtm-85) REVERT: B1 63 LYS cc_start: 0.8576 (OUTLIER) cc_final: 0.8048 (ptmm) REVERT: B1 66 ASP cc_start: 0.8104 (t0) cc_final: 0.7837 (t0) REVERT: B1 78 ASP cc_start: 0.8158 (t0) cc_final: 0.7872 (t0) REVERT: B1 105 GLU cc_start: 0.7761 (tt0) cc_final: 0.7460 (tt0) REVERT: B1 113 THR cc_start: 0.8667 (m) cc_final: 0.8416 (p) REVERT: B1 235 LYS cc_start: 0.8476 (tttt) cc_final: 0.8187 (ttpp) REVERT: B1 240 LYS cc_start: 0.8612 (mptp) cc_final: 0.8100 (mttp) REVERT: B1 255 SER cc_start: 0.8420 (t) cc_final: 0.8156 (t) REVERT: B1 256 PHE cc_start: 0.7998 (t80) cc_final: 0.7673 (t80) REVERT: B1 340 ASP cc_start: 0.7808 (m-30) cc_final: 0.7527 (m-30) REVERT: B1 354 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.8100 (ptm-80) REVERT: B1 433 MET cc_start: 0.6660 (tmt) cc_final: 0.6207 (tmt) REVERT: B1 501 MET cc_start: 0.8967 (mtm) cc_final: 0.8737 (mtm) REVERT: B1 569 LYS cc_start: 0.8660 (mttp) cc_final: 0.8367 (mttp) REVERT: B1 664 ASP cc_start: 0.7472 (t0) cc_final: 0.7124 (t0) REVERT: B1 686 ARG cc_start: 0.8211 (ttm110) cc_final: 0.7974 (ttm-80) REVERT: B1 688 ILE cc_start: 0.8676 (tt) cc_final: 0.8145 (mt) REVERT: B1 711 ASN cc_start: 0.7917 (t0) cc_final: 0.7649 (t0) REVERT: B1 754 ASP cc_start: 0.7990 (t70) cc_final: 0.7739 (t70) REVERT: B1 778 ARG cc_start: 0.8522 (mmp80) cc_final: 0.8135 (mmp80) REVERT: B1 793 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.7899 (ttm) REVERT: B1 795 MET cc_start: 0.8362 (mmm) cc_final: 0.7964 (mtt) REVERT: B1 801 VAL cc_start: 0.8736 (p) cc_final: 0.8494 (m) REVERT: B1 811 ASP cc_start: 0.8012 (m-30) cc_final: 0.7726 (m-30) REVERT: B1 818 LEU cc_start: 0.8852 (mm) cc_final: 0.8564 (mt) REVERT: B1 876 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8687 (tt) REVERT: B1 906 SER cc_start: 0.8859 (m) cc_final: 0.8577 (t) REVERT: B1 914 LEU cc_start: 0.8508 (tt) cc_final: 0.8272 (OUTLIER) REVERT: B1 943 VAL cc_start: 0.8628 (OUTLIER) cc_final: 0.8391 (m) REVERT: B1 950 VAL cc_start: 0.8986 (OUTLIER) cc_final: 0.8592 (m) REVERT: A2 195 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8426 (tt) REVERT: A2 220 SER cc_start: 0.8471 (t) cc_final: 0.8107 (p) REVERT: A2 287 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7303 (tp30) REVERT: A2 337 LYS cc_start: 0.8659 (mtpp) cc_final: 0.8414 (mtmm) REVERT: A2 352 GLN cc_start: 0.8422 (mp10) cc_final: 0.8202 (mp10) REVERT: A2 573 ASP cc_start: 0.7829 (t0) cc_final: 0.7310 (t0) REVERT: A2 574 ARG cc_start: 0.7929 (ttm110) cc_final: 0.7540 (mmm-85) REVERT: A2 576 GLU cc_start: 0.7382 (pm20) cc_final: 0.7134 (pm20) REVERT: A2 602 PHE cc_start: 0.8840 (t80) cc_final: 0.8610 (t80) REVERT: A2 635 SER cc_start: 0.8964 (t) cc_final: 0.8681 (m) REVERT: A2 649 ASP cc_start: 0.8368 (m-30) cc_final: 0.8108 (m-30) REVERT: A2 652 SER cc_start: 0.8632 (p) cc_final: 0.8358 (m) REVERT: A2 661 ASN cc_start: 0.8360 (p0) cc_final: 0.8070 (p0) REVERT: A2 801 VAL cc_start: 0.8690 (OUTLIER) cc_final: 0.8419 (m) REVERT: A2 837 MET cc_start: 0.8368 (tpt) cc_final: 0.7865 (mmm) REVERT: A2 892 ILE cc_start: 0.8443 (OUTLIER) cc_final: 0.8154 (mt) REVERT: A2 947 ASP cc_start: 0.8144 (t0) cc_final: 0.7742 (t0) REVERT: B2 33 THR cc_start: 0.8144 (OUTLIER) cc_final: 0.7737 (p) REVERT: B2 63 LYS cc_start: 0.6904 (OUTLIER) cc_final: 0.6296 (tmtt) REVERT: B2 78 ASP cc_start: 0.8346 (t0) cc_final: 0.8048 (t0) REVERT: B2 82 LYS cc_start: 0.8499 (mtmm) cc_final: 0.8246 (mttp) REVERT: B2 94 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7131 (mm-30) REVERT: B2 97 LYS cc_start: 0.8334 (mmtm) cc_final: 0.8056 (mmtm) REVERT: B2 274 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.8164 (mtmm) REVERT: B2 282 TYR cc_start: 0.8737 (t80) cc_final: 0.8433 (t80) REVERT: B2 354 ARG cc_start: 0.8593 (OUTLIER) cc_final: 0.8142 (ptt180) REVERT: B2 360 GLU cc_start: 0.7099 (tm-30) cc_final: 0.6707 (tm-30) REVERT: B2 460 ARG cc_start: 0.8268 (mtm-85) cc_final: 0.7845 (mtm180) REVERT: B2 461 ILE cc_start: 0.8952 (mt) cc_final: 0.8707 (tt) REVERT: B2 468 ASP cc_start: 0.7850 (m-30) cc_final: 0.7625 (t0) REVERT: B2 474 VAL cc_start: 0.8567 (OUTLIER) cc_final: 0.8224 (p) REVERT: B2 526 ARG cc_start: 0.8748 (mtm-85) cc_final: 0.8424 (mtt180) REVERT: B2 569 LYS cc_start: 0.8995 (mtmm) cc_final: 0.8687 (mtmm) REVERT: B2 581 GLN cc_start: 0.8322 (OUTLIER) cc_final: 0.8049 (tt0) REVERT: B2 583 GLN cc_start: 0.8434 (tp40) cc_final: 0.8039 (tp-100) REVERT: B2 604 ARG cc_start: 0.8100 (ttp-170) cc_final: 0.7774 (mtt-85) REVERT: B2 664 ASP cc_start: 0.8067 (t70) cc_final: 0.7793 (t70) REVERT: B2 691 SER cc_start: 0.9052 (t) cc_final: 0.8714 (m) REVERT: B2 712 HIS cc_start: 0.8591 (t70) cc_final: 0.8301 (t-170) REVERT: B2 754 ASP cc_start: 0.8204 (t70) cc_final: 0.7937 (t0) REVERT: B2 865 THR cc_start: 0.8498 (t) cc_final: 0.8183 (p) REVERT: B2 941 SER cc_start: 0.8523 (m) cc_final: 0.8275 (p) REVERT: B2 943 VAL cc_start: 0.8817 (p) cc_final: 0.8550 (m) REVERT: A3 300 SER cc_start: 0.8708 (m) cc_final: 0.8410 (p) REVERT: A3 362 GLU cc_start: 0.8410 (mt-10) cc_final: 0.8011 (mt-10) REVERT: A3 372 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8500 (mp) REVERT: A3 401 SER cc_start: 0.8585 (p) cc_final: 0.8277 (m) REVERT: A3 545 VAL cc_start: 0.8849 (m) cc_final: 0.8644 (p) REVERT: A3 581 GLN cc_start: 0.8747 (tt0) cc_final: 0.8509 (tt0) REVERT: A3 673 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7251 (mt-10) REVERT: A3 743 THR cc_start: 0.8627 (m) cc_final: 0.8300 (p) REVERT: A3 760 ASN cc_start: 0.7894 (t0) cc_final: 0.7530 (t0) REVERT: A3 772 MET cc_start: 0.8850 (OUTLIER) cc_final: 0.8053 (mpt) REVERT: A3 776 SER cc_start: 0.8866 (m) cc_final: 0.8665 (p) REVERT: A3 859 SER cc_start: 0.8681 (t) cc_final: 0.8213 (p) REVERT: A3 863 MET cc_start: 0.8075 (OUTLIER) cc_final: 0.7522 (mtt) REVERT: A3 908 MET cc_start: 0.8174 (mtp) cc_final: 0.7950 (mtt) REVERT: B3 33 THR cc_start: 0.8252 (OUTLIER) cc_final: 0.7977 (p) REVERT: B3 48 ARG cc_start: 0.5773 (OUTLIER) cc_final: 0.5240 (mtm110) REVERT: B3 55 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8814 (mt) REVERT: B3 63 LYS cc_start: 0.6471 (tmtt) cc_final: 0.5101 (mtpt) REVERT: B3 102 LYS cc_start: 0.8218 (mmtp) cc_final: 0.7924 (mttp) REVERT: B3 113 THR cc_start: 0.8694 (m) cc_final: 0.8398 (p) REVERT: B3 114 ILE cc_start: 0.8958 (pt) cc_final: 0.8664 (pt) REVERT: B3 144 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7249 (tm-30) REVERT: B3 197 GLN cc_start: 0.8190 (tt0) cc_final: 0.7965 (tp40) REVERT: B3 274 LYS cc_start: 0.8205 (mttt) cc_final: 0.7946 (mttm) REVERT: B3 337 LYS cc_start: 0.8754 (mtpp) cc_final: 0.8505 (mtmm) REVERT: B3 349 VAL cc_start: 0.7904 (OUTLIER) cc_final: 0.7688 (p) REVERT: B3 387 GLU cc_start: 0.7548 (mm-30) cc_final: 0.7346 (mm-30) REVERT: B3 541 ILE cc_start: 0.8826 (mm) cc_final: 0.8577 (mt) REVERT: B3 583 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.8219 (tt0) REVERT: B3 595 VAL cc_start: 0.8216 (OUTLIER) cc_final: 0.7989 (m) REVERT: B3 637 ARG cc_start: 0.7918 (mtm110) cc_final: 0.7469 (mtm110) REVERT: B3 680 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7885 (mt-10) REVERT: B3 754 ASP cc_start: 0.7985 (t70) cc_final: 0.7680 (t0) REVERT: B3 764 TYR cc_start: 0.8725 (m-80) cc_final: 0.8317 (m-80) REVERT: B3 853 ASP cc_start: 0.7740 (t0) cc_final: 0.7497 (t0) REVERT: B3 876 LEU cc_start: 0.8843 (tp) cc_final: 0.8634 (tt) REVERT: B3 900 LYS cc_start: 0.8255 (mptt) cc_final: 0.8023 (mptt) REVERT: B3 926 SER cc_start: 0.8590 (m) cc_final: 0.8343 (p) REVERT: B3 943 VAL cc_start: 0.8661 (OUTLIER) cc_final: 0.8421 (m) REVERT: B3 946 LYS cc_start: 0.8198 (mtmm) cc_final: 0.7986 (mtmm) REVERT: B3 951 VAL cc_start: 0.9002 (t) cc_final: 0.8786 (m) REVERT: A4 212 GLN cc_start: 0.7816 (mm110) cc_final: 0.7533 (mm110) REVERT: A4 245 ASP cc_start: 0.7807 (t0) cc_final: 0.7483 (t0) REVERT: A4 253 ASP cc_start: 0.7927 (t0) cc_final: 0.7560 (t0) REVERT: A4 268 SER cc_start: 0.8636 (t) cc_final: 0.8248 (p) REVERT: A4 270 ARG cc_start: 0.7870 (mmt180) cc_final: 0.7390 (mmt180) REVERT: A4 344 GLU cc_start: 0.8038 (tt0) cc_final: 0.7827 (tt0) REVERT: A4 401 SER cc_start: 0.8766 (t) cc_final: 0.8433 (m) REVERT: A4 432 SER cc_start: 0.8333 (m) cc_final: 0.7838 (t) REVERT: A4 433 MET cc_start: 0.8595 (mtm) cc_final: 0.8277 (mtm) REVERT: A4 461 ILE cc_start: 0.8737 (tp) cc_final: 0.8480 (pt) REVERT: A4 506 THR cc_start: 0.8484 (OUTLIER) cc_final: 0.8203 (p) REVERT: A4 523 MET cc_start: 0.8178 (OUTLIER) cc_final: 0.7837 (ttm) REVERT: A4 554 VAL cc_start: 0.8887 (m) cc_final: 0.8601 (p) REVERT: A4 577 GLU cc_start: 0.7167 (tm-30) cc_final: 0.6911 (tm-30) REVERT: A4 589 ASN cc_start: 0.7682 (t0) cc_final: 0.7270 (t0) REVERT: A4 604 ARG cc_start: 0.7349 (tpp80) cc_final: 0.7089 (tpp80) REVERT: A4 704 ARG cc_start: 0.8496 (mtt90) cc_final: 0.8214 (mtt-85) REVERT: A4 751 ASN cc_start: 0.8190 (m-40) cc_final: 0.7949 (m110) REVERT: A4 791 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7634 (pt0) REVERT: A4 804 ASP cc_start: 0.7783 (OUTLIER) cc_final: 0.7544 (m-30) REVERT: A4 823 MET cc_start: 0.8432 (mmm) cc_final: 0.7838 (mmm) REVERT: A4 839 GLU cc_start: 0.7394 (mp0) cc_final: 0.6437 (mp0) REVERT: A4 847 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7668 (mt-10) REVERT: A4 853 ASP cc_start: 0.7388 (t70) cc_final: 0.7012 (t0) REVERT: A4 859 SER cc_start: 0.8627 (t) cc_final: 0.8292 (p) REVERT: A4 865 THR cc_start: 0.8358 (p) cc_final: 0.8124 (t) REVERT: A4 872 LYS cc_start: 0.8571 (ttpt) cc_final: 0.8189 (tttp) REVERT: A4 880 ASP cc_start: 0.7956 (m-30) cc_final: 0.7734 (m-30) REVERT: A4 897 ARG cc_start: 0.7520 (tpp80) cc_final: 0.7166 (tpp80) REVERT: A4 947 ASP cc_start: 0.7618 (t70) cc_final: 0.7270 (t70) REVERT: B4 53 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7290 (mm-30) REVERT: B4 55 ILE cc_start: 0.8864 (mm) cc_final: 0.8617 (mt) REVERT: B4 63 LYS cc_start: 0.4796 (mmtt) cc_final: 0.2373 (ptmm) REVERT: B4 70 LYS cc_start: 0.8550 (ptpt) cc_final: 0.8109 (ptmm) REVERT: B4 72 THR cc_start: 0.8450 (OUTLIER) cc_final: 0.8090 (p) REVERT: B4 102 LYS cc_start: 0.8430 (mtpp) cc_final: 0.8100 (mtpp) REVERT: B4 135 VAL cc_start: 0.9123 (t) cc_final: 0.8912 (p) REVERT: B4 198 SER cc_start: 0.8578 (t) cc_final: 0.8193 (t) REVERT: B4 249 ASN cc_start: 0.8679 (m-40) cc_final: 0.8360 (m-40) REVERT: B4 252 THR cc_start: 0.8468 (m) cc_final: 0.8241 (t) REVERT: B4 258 ASP cc_start: 0.7855 (t0) cc_final: 0.7635 (t0) REVERT: B4 292 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7486 (mm-30) REVERT: B4 313 ILE cc_start: 0.8821 (mm) cc_final: 0.8575 (mp) REVERT: B4 337 LYS cc_start: 0.8639 (mttt) cc_final: 0.8327 (mtmm) REVERT: B4 351 LYS cc_start: 0.7498 (ptmt) cc_final: 0.7277 (ptmt) REVERT: B4 354 ARG cc_start: 0.8155 (ttp80) cc_final: 0.7532 (ttm170) REVERT: B4 374 GLN cc_start: 0.8678 (mt0) cc_final: 0.8383 (mt0) REVERT: B4 553 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.8215 (pt0) REVERT: B4 563 ILE cc_start: 0.8848 (mm) cc_final: 0.8616 (mt) REVERT: B4 664 ASP cc_start: 0.7788 (t70) cc_final: 0.7524 (t0) REVERT: B4 671 ASP cc_start: 0.6904 (OUTLIER) cc_final: 0.6579 (p0) REVERT: B4 673 GLU cc_start: 0.7868 (tp30) cc_final: 0.7615 (tp30) REVERT: B4 784 SER cc_start: 0.8591 (p) cc_final: 0.8320 (m) REVERT: B4 837 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8166 (mtm) REVERT: B4 875 ILE cc_start: 0.8557 (OUTLIER) cc_final: 0.8068 (mt) REVERT: B4 943 VAL cc_start: 0.8778 (OUTLIER) cc_final: 0.8494 (m) outliers start: 348 outliers final: 242 residues processed: 2603 average time/residue: 1.5911 time to fit residues: 5492.4327 Evaluate side-chains 2747 residues out of total 8609 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2446 time to evaluate : 6.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 42 ILE Chi-restraints excluded: chain Z residue 62 ILE Chi-restraints excluded: chain Z residue 67 VAL Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 133 ASP Chi-restraints excluded: chain Z residue 172 ASP Chi-restraints excluded: chain Z residue 182 ILE Chi-restraints excluded: chain Z residue 190 VAL Chi-restraints excluded: chain Z residue 198 ASN Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 307 LYS Chi-restraints excluded: chain Z residue 363 LEU Chi-restraints excluded: chain Z residue 365 GLU Chi-restraints excluded: chain Z residue 379 MET Chi-restraints excluded: chain Z residue 381 ASP Chi-restraints excluded: chain Z residue 392 THR Chi-restraints excluded: chain Z residue 448 VAL Chi-restraints excluded: chain Z residue 482 ASN Chi-restraints excluded: chain Z residue 496 GLU Chi-restraints excluded: chain Z residue 519 VAL Chi-restraints excluded: chain Z residue 527 LEU Chi-restraints excluded: chain Z residue 547 ASP Chi-restraints excluded: chain Z residue 549 LEU Chi-restraints excluded: chain Z residue 568 ILE Chi-restraints excluded: chain Z residue 637 VAL Chi-restraints excluded: chain Z residue 676 ASP Chi-restraints excluded: chain Z residue 702 LYS Chi-restraints excluded: chain Z residue 721 GLN Chi-restraints excluded: chain Z residue 755 THR Chi-restraints excluded: chain Z residue 765 GLU Chi-restraints excluded: chain Z residue 824 LEU Chi-restraints excluded: chain Z residue 828 LEU Chi-restraints excluded: chain Z residue 857 LEU Chi-restraints excluded: chain Z residue 867 CYS Chi-restraints excluded: chain Z residue 912 SER Chi-restraints excluded: chain Z residue 1001 THR Chi-restraints excluded: chain Z residue 1002 LEU Chi-restraints excluded: chain Z residue 1026 LYS Chi-restraints excluded: chain Z residue 1074 THR Chi-restraints excluded: chain Z residue 1148 THR Chi-restraints excluded: chain Z residue 1153 ASP Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 240 LYS Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 ASN Chi-restraints excluded: chain A residue 434 LEU Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 512 ILE Chi-restraints excluded: chain A residue 542 ASP Chi-restraints excluded: chain A residue 545 VAL Chi-restraints excluded: chain A residue 546 GLU Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 579 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 640 SER Chi-restraints excluded: chain A residue 645 ILE Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 753 LEU Chi-restraints excluded: chain A residue 768 VAL Chi-restraints excluded: chain A residue 795 MET Chi-restraints excluded: chain A residue 799 ILE Chi-restraints excluded: chain A residue 816 THR Chi-restraints excluded: chain A residue 839 GLU Chi-restraints excluded: chain A residue 859 SER Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain B residue 32 ASP Chi-restraints excluded: chain B residue 35 THR Chi-restraints excluded: chain B residue 69 ASP Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 100 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 239 ASP Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 268 SER Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 540 GLU Chi-restraints excluded: chain B residue 573 ASP Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 660 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 740 ILE Chi-restraints excluded: chain B residue 765 VAL Chi-restraints excluded: chain B residue 825 ASN Chi-restraints excluded: chain B residue 847 GLU Chi-restraints excluded: chain B residue 921 CYS Chi-restraints excluded: chain B residue 950 VAL Chi-restraints excluded: chain A1 residue 185 LYS Chi-restraints excluded: chain A1 residue 240 LYS Chi-restraints excluded: chain A1 residue 463 MET Chi-restraints excluded: chain A1 residue 519 ASP Chi-restraints excluded: chain A1 residue 548 LEU Chi-restraints excluded: chain A1 residue 567 THR Chi-restraints excluded: chain A1 residue 607 ARG Chi-restraints excluded: chain A1 residue 611 SER Chi-restraints excluded: chain A1 residue 622 SER Chi-restraints excluded: chain A1 residue 631 GLU Chi-restraints excluded: chain A1 residue 650 GLU Chi-restraints excluded: chain A1 residue 670 ILE Chi-restraints excluded: chain A1 residue 678 LEU Chi-restraints excluded: chain A1 residue 727 LYS Chi-restraints excluded: chain A1 residue 730 ILE Chi-restraints excluded: chain A1 residue 791 GLU Chi-restraints excluded: chain A1 residue 801 VAL Chi-restraints excluded: chain A1 residue 839 GLU Chi-restraints excluded: chain A1 residue 845 ILE Chi-restraints excluded: chain A1 residue 873 GLU Chi-restraints excluded: chain A1 residue 874 ASP Chi-restraints excluded: chain A1 residue 895 GLU Chi-restraints excluded: chain A1 residue 905 GLU Chi-restraints excluded: chain A1 residue 907 LYS Chi-restraints excluded: chain A1 residue 913 ARG Chi-restraints excluded: chain A1 residue 921 CYS Chi-restraints excluded: chain A1 residue 927 ASP Chi-restraints excluded: chain A1 residue 951 VAL Chi-restraints excluded: chain B1 residue 32 ASP Chi-restraints excluded: chain B1 residue 33 THR Chi-restraints excluded: chain B1 residue 63 LYS Chi-restraints excluded: chain B1 residue 131 SER Chi-restraints excluded: chain B1 residue 143 THR Chi-restraints excluded: chain B1 residue 202 LYS Chi-restraints excluded: chain B1 residue 212 GLN Chi-restraints excluded: chain B1 residue 232 LEU Chi-restraints excluded: chain B1 residue 252 THR Chi-restraints excluded: chain B1 residue 285 ARG Chi-restraints excluded: chain B1 residue 349 VAL Chi-restraints excluded: chain B1 residue 354 ARG Chi-restraints excluded: chain B1 residue 381 VAL Chi-restraints excluded: chain B1 residue 400 ILE Chi-restraints excluded: chain B1 residue 550 SER Chi-restraints excluded: chain B1 residue 554 VAL Chi-restraints excluded: chain B1 residue 632 LEU Chi-restraints excluded: chain B1 residue 740 ILE Chi-restraints excluded: chain B1 residue 763 VAL Chi-restraints excluded: chain B1 residue 765 VAL Chi-restraints excluded: chain B1 residue 793 MET Chi-restraints excluded: chain B1 residue 847 GLU Chi-restraints excluded: chain B1 residue 876 LEU Chi-restraints excluded: chain B1 residue 879 THR Chi-restraints excluded: chain B1 residue 905 GLU Chi-restraints excluded: chain B1 residue 943 VAL Chi-restraints excluded: chain B1 residue 950 VAL Chi-restraints excluded: chain A2 residue 195 LEU Chi-restraints excluded: chain A2 residue 287 GLU Chi-restraints excluded: chain A2 residue 316 SER Chi-restraints excluded: chain A2 residue 409 THR Chi-restraints excluded: chain A2 residue 550 SER Chi-restraints excluded: chain A2 residue 631 GLU Chi-restraints excluded: chain A2 residue 665 GLU Chi-restraints excluded: chain A2 residue 680 GLU Chi-restraints excluded: chain A2 residue 683 THR Chi-restraints excluded: chain A2 residue 768 VAL Chi-restraints excluded: chain A2 residue 791 GLU Chi-restraints excluded: chain A2 residue 801 VAL Chi-restraints excluded: chain A2 residue 816 THR Chi-restraints excluded: chain A2 residue 826 ASP Chi-restraints excluded: chain A2 residue 873 GLU Chi-restraints excluded: chain A2 residue 874 ASP Chi-restraints excluded: chain A2 residue 892 ILE Chi-restraints excluded: chain A2 residue 897 ARG Chi-restraints excluded: chain A2 residue 937 SER Chi-restraints excluded: chain A2 residue 941 SER Chi-restraints excluded: chain A2 residue 951 VAL Chi-restraints excluded: chain B2 residue 33 THR Chi-restraints excluded: chain B2 residue 60 LEU Chi-restraints excluded: chain B2 residue 62 SER Chi-restraints excluded: chain B2 residue 63 LYS Chi-restraints excluded: chain B2 residue 92 ASP Chi-restraints excluded: chain B2 residue 113 THR Chi-restraints excluded: chain B2 residue 124 LEU Chi-restraints excluded: chain B2 residue 138 THR Chi-restraints excluded: chain B2 residue 164 VAL Chi-restraints excluded: chain B2 residue 173 THR Chi-restraints excluded: chain B2 residue 175 GLU Chi-restraints excluded: chain B2 residue 274 LYS Chi-restraints excluded: chain B2 residue 292 GLU Chi-restraints excluded: chain B2 residue 354 ARG Chi-restraints excluded: chain B2 residue 376 SER Chi-restraints excluded: chain B2 residue 378 LEU Chi-restraints excluded: chain B2 residue 398 SER Chi-restraints excluded: chain B2 residue 455 MET Chi-restraints excluded: chain B2 residue 474 VAL Chi-restraints excluded: chain B2 residue 534 GLU Chi-restraints excluded: chain B2 residue 573 ASP Chi-restraints excluded: chain B2 residue 581 GLN Chi-restraints excluded: chain B2 residue 615 ARG Chi-restraints excluded: chain B2 residue 645 ILE Chi-restraints excluded: chain B2 residue 747 ASP Chi-restraints excluded: chain B2 residue 765 VAL Chi-restraints excluded: chain B2 residue 801 VAL Chi-restraints excluded: chain B2 residue 823 MET Chi-restraints excluded: chain B2 residue 847 GLU Chi-restraints excluded: chain B2 residue 868 VAL Chi-restraints excluded: chain B2 residue 873 GLU Chi-restraints excluded: chain B2 residue 907 LYS Chi-restraints excluded: chain B2 residue 914 LEU Chi-restraints excluded: chain B2 residue 921 CYS Chi-restraints excluded: chain B2 residue 946 LYS Chi-restraints excluded: chain A3 residue 195 LEU Chi-restraints excluded: chain A3 residue 220 SER Chi-restraints excluded: chain A3 residue 264 THR Chi-restraints excluded: chain A3 residue 316 SER Chi-restraints excluded: chain A3 residue 372 LEU Chi-restraints excluded: chain A3 residue 425 VAL Chi-restraints excluded: chain A3 residue 435 THR Chi-restraints excluded: chain A3 residue 437 ARG Chi-restraints excluded: chain A3 residue 470 ASN Chi-restraints excluded: chain A3 residue 517 THR Chi-restraints excluded: chain A3 residue 639 ILE Chi-restraints excluded: chain A3 residue 648 GLN Chi-restraints excluded: chain A3 residue 651 HIS Chi-restraints excluded: chain A3 residue 772 MET Chi-restraints excluded: chain A3 residue 791 GLU Chi-restraints excluded: chain A3 residue 845 ILE Chi-restraints excluded: chain A3 residue 863 MET Chi-restraints excluded: chain A3 residue 873 GLU Chi-restraints excluded: chain A3 residue 907 LYS Chi-restraints excluded: chain A3 residue 921 CYS Chi-restraints excluded: chain B3 residue 33 THR Chi-restraints excluded: chain B3 residue 38 LEU Chi-restraints excluded: chain B3 residue 48 ARG Chi-restraints excluded: chain B3 residue 55 ILE Chi-restraints excluded: chain B3 residue 69 ASP Chi-restraints excluded: chain B3 residue 89 VAL Chi-restraints excluded: chain B3 residue 104 PHE Chi-restraints excluded: chain B3 residue 139 LYS Chi-restraints excluded: chain B3 residue 143 THR Chi-restraints excluded: chain B3 residue 216 GLU Chi-restraints excluded: chain B3 residue 349 VAL Chi-restraints excluded: chain B3 residue 440 THR Chi-restraints excluded: chain B3 residue 457 LYS Chi-restraints excluded: chain B3 residue 542 ASP Chi-restraints excluded: chain B3 residue 571 VAL Chi-restraints excluded: chain B3 residue 583 GLN Chi-restraints excluded: chain B3 residue 595 VAL Chi-restraints excluded: chain B3 residue 763 VAL Chi-restraints excluded: chain B3 residue 782 ASP Chi-restraints excluded: chain B3 residue 842 ASP Chi-restraints excluded: chain B3 residue 843 ASP Chi-restraints excluded: chain B3 residue 847 GLU Chi-restraints excluded: chain B3 residue 943 VAL Chi-restraints excluded: chain A4 residue 195 LEU Chi-restraints excluded: chain A4 residue 256 PHE Chi-restraints excluded: chain A4 residue 307 ASP Chi-restraints excluded: chain A4 residue 506 THR Chi-restraints excluded: chain A4 residue 523 MET Chi-restraints excluded: chain A4 residue 563 ILE Chi-restraints excluded: chain A4 residue 695 VAL Chi-restraints excluded: chain A4 residue 716 LEU Chi-restraints excluded: chain A4 residue 727 LYS Chi-restraints excluded: chain A4 residue 744 THR Chi-restraints excluded: chain A4 residue 791 GLU Chi-restraints excluded: chain A4 residue 799 ILE Chi-restraints excluded: chain A4 residue 804 ASP Chi-restraints excluded: chain A4 residue 816 THR Chi-restraints excluded: chain A4 residue 844 VAL Chi-restraints excluded: chain A4 residue 845 ILE Chi-restraints excluded: chain A4 residue 877 ILE Chi-restraints excluded: chain A4 residue 927 ASP Chi-restraints excluded: chain B4 residue 29 VAL Chi-restraints excluded: chain B4 residue 33 THR Chi-restraints excluded: chain B4 residue 35 THR Chi-restraints excluded: chain B4 residue 66 ASP Chi-restraints excluded: chain B4 residue 72 THR Chi-restraints excluded: chain B4 residue 107 SER Chi-restraints excluded: chain B4 residue 139 LYS Chi-restraints excluded: chain B4 residue 173 THR Chi-restraints excluded: chain B4 residue 176 VAL Chi-restraints excluded: chain B4 residue 254 THR Chi-restraints excluded: chain B4 residue 261 LYS Chi-restraints excluded: chain B4 residue 349 VAL Chi-restraints excluded: chain B4 residue 361 ILE Chi-restraints excluded: chain B4 residue 377 LEU Chi-restraints excluded: chain B4 residue 508 THR Chi-restraints excluded: chain B4 residue 528 GLN Chi-restraints excluded: chain B4 residue 540 GLU Chi-restraints excluded: chain B4 residue 553 GLN Chi-restraints excluded: chain B4 residue 573 ASP Chi-restraints excluded: chain B4 residue 589 ASN Chi-restraints excluded: chain B4 residue 635 SER Chi-restraints excluded: chain B4 residue 648 GLN Chi-restraints excluded: chain B4 residue 671 ASP Chi-restraints excluded: chain B4 residue 727 LYS Chi-restraints excluded: chain B4 residue 747 ASP Chi-restraints excluded: chain B4 residue 763 VAL Chi-restraints excluded: chain B4 residue 782 ASP Chi-restraints excluded: chain B4 residue 837 MET Chi-restraints excluded: chain B4 residue 874 ASP Chi-restraints excluded: chain B4 residue 875 ILE Chi-restraints excluded: chain B4 residue 895 GLU Chi-restraints excluded: chain B4 residue 900 LYS Chi-restraints excluded: chain B4 residue 943 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 962 random chunks: chunk 606 optimal weight: 0.9990 chunk 812 optimal weight: 1.9990 chunk 233 optimal weight: 2.9990 chunk 703 optimal weight: 9.9990 chunk 112 optimal weight: 0.8980 chunk 212 optimal weight: 1.9990 chunk 764 optimal weight: 5.9990 chunk 319 optimal weight: 8.9990 chunk 784 optimal weight: 10.0000 chunk 96 optimal weight: 9.9990 chunk 140 optimal weight: 3.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 136 ASN ** Z 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 836 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 954 GLN Z1175 ASN ** A 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN B 181 HIS B 231 GLN B 507 ASN ** A1 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 429 GLN A1 583 GLN A1 644 ASN A1 659 GLN A1 751 ASN ** A1 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 181 HIS B1 659 GLN B1 898 ASN A2 249 ASN A2 583 GLN B2 21 GLN B2 352 GLN ** B2 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 507 ASN B2 760 ASN B2 883 ASN B2 898 ASN ** A3 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 751 ASN A3 896 ASN A3 909 ASN ** A3 932 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 169 ASN B3 191 HIS B3 249 ASN B3 384 ASN B3 553 GLN B3 651 HIS B3 659 GLN B3 715 ASN B3 898 ASN B3 909 ASN A4 200 ASN A4 514 ASN A4 651 HIS A4 659 GLN A4 717 ASN B4 44 ASN B4 181 HIS B4 273 GLN ** B4 715 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.106419 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.096642 restraints weight = 116375.936| |-----------------------------------------------------------------------------| r_work (start): 0.3191 rms_B_bonded: 1.85 r_work: 0.3076 rms_B_bonded: 2.25 restraints_weight: 0.5000 r_work: 0.2935 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2935 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.3015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.228 79089 Z= 0.194 Angle : 0.534 59.197 107324 Z= 0.287 Chirality : 0.040 0.297 12073 Planarity : 0.004 0.125 13915 Dihedral : 3.786 56.802 10713 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 3.81 % Allowed : 29.38 % Favored : 66.81 % Cbeta Deviations : 0.01 % 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: 1.57 (0.09), residues: 9642 helix: 2.20 (0.08), residues: 4323 sheet: 0.49 (0.18), residues: 883 loop : 0.04 (0.09), residues: 4436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Z 237 HIS 0.010 0.001 HISA4 651 PHE 0.020 0.001 PHE Z 356 TYR 0.023 0.001 TYRB4 785 ARG 0.016 0.000 ARG B 354 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 63578.48 seconds wall clock time: 1085 minutes 15.58 seconds (65115.58 seconds total)