Starting phenix.real_space_refine on Tue Feb 20 19:46:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.41 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8euf_28613/02_2024/8euf_28613_neut_updated.pdb" } resolution = 3.41 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= 0.001 sd= 0.024 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: 5 Type Number sf(0) Gaussians P 12 5.49 5 S 95 5.16 5 C 18062 2.51 5 N 4947 2.21 5 O 5591 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "Q PHE 1017": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1018": "OE1" <-> "OE2" Residue "Q ASP 1092": "OD1" <-> "OD2" Residue "Q TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1176": "OE1" <-> "OE2" Residue "Q TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 1202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1236": "OE1" <-> "OE2" Residue "Q ASP 1329": "OD1" <-> "OD2" Residue "Q TYR 1337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 1395": "OD1" <-> "OD2" Residue "R PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 43": "OD1" <-> "OD2" Residue "R PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 116": "OD1" <-> "OD2" Residue "R PHE 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 201": "OD1" <-> "OD2" Residue "R ASP 221": "OD1" <-> "OD2" Residue "R TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 244": "OE1" <-> "OE2" Residue "R TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 258": "OD1" <-> "OD2" Residue "R GLU 259": "OE1" <-> "OE2" Residue "R GLU 268": "OE1" <-> "OE2" Residue "R TYR 584": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 623": "OE1" <-> "OE2" Residue "R GLU 687": "OE1" <-> "OE2" Residue "R TYR 724": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 752": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 28": "OE1" <-> "OE2" Residue "S GLU 154": "OE1" <-> "OE2" Residue "T GLU 109": "OE1" <-> "OE2" Residue "T TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 114": "OE1" <-> "OE2" Residue "T ASP 198": "OD1" <-> "OD2" Residue "T TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 221": "OE1" <-> "OE2" Residue "T GLU 227": "OE1" <-> "OE2" Residue "T ASP 246": "OD1" <-> "OD2" Residue "T ASP 251": "OD1" <-> "OD2" Residue "T ASP 264": "OD1" <-> "OD2" Residue "T TYR 295": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 351": "OE1" <-> "OE2" Residue "T ASP 378": "OD1" <-> "OD2" Residue "T GLU 379": "OE1" <-> "OE2" Residue "T GLU 385": "OE1" <-> "OE2" Residue "T ASP 438": "OD1" <-> "OD2" Residue "U PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 134": "OE1" <-> "OE2" Residue "U ASP 164": "OD1" <-> "OD2" Residue "U GLU 170": "OE1" <-> "OE2" Residue "U ASP 271": "OD1" <-> "OD2" Residue "U GLU 282": "OE1" <-> "OE2" Residue "U GLU 287": "OE1" <-> "OE2" Residue "U ASP 296": "OD1" <-> "OD2" Residue "U ASP 302": "OD1" <-> "OD2" Residue "U GLU 374": "OE1" <-> "OE2" Residue "U GLU 393": "OE1" <-> "OE2" Residue "U GLU 421": "OE1" <-> "OE2" Residue "U ASP 432": "OD1" <-> "OD2" Residue "U TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 37": "OE1" <-> "OE2" Residue "V GLU 119": "OE1" <-> "OE2" Residue "V GLU 153": "OE1" <-> "OE2" Residue "V GLU 192": "OE1" <-> "OE2" Residue "V ASP 198": "OD1" <-> "OD2" Residue "V GLU 228": "OE1" <-> "OE2" Residue "V ASP 251": "OD1" <-> "OD2" Residue "V GLU 312": "OE1" <-> "OE2" Residue "V GLU 329": "OE1" <-> "OE2" Residue "V ASP 352": "OD1" <-> "OD2" Residue "V TYR 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 385": "OE1" <-> "OE2" Residue "V GLU 409": "OE1" <-> "OE2" Residue "V ASP 438": "OD1" <-> "OD2" Residue "W PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 105": "OE1" <-> "OE2" Residue "W GLU 110": "OE1" <-> "OE2" Residue "W GLU 115": "OE1" <-> "OE2" Residue "W GLU 132": "OE1" <-> "OE2" Residue "W GLU 182": "OE1" <-> "OE2" Residue "W ASP 193": "OD1" <-> "OD2" Residue "W PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 282": "OE1" <-> "OE2" Residue "W GLU 314": "OE1" <-> "OE2" Residue "W GLU 378": "OE1" <-> "OE2" Residue "W PHE 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 45": "OE1" <-> "OE2" Residue "X GLU 53": "OE1" <-> "OE2" Residue "X GLU 153": "OE1" <-> "OE2" Residue "X GLU 187": "OE1" <-> "OE2" Residue "X GLU 228": "OE1" <-> "OE2" Residue "X GLU 279": "OE1" <-> "OE2" Residue "X GLU 287": "OE1" <-> "OE2" Residue "X ASP 352": "OD1" <-> "OD2" Residue "X TYR 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 105": "OE1" <-> "OE2" Residue "Y GLU 132": "OE1" <-> "OE2" Residue "Y ASP 146": "OD1" <-> "OD2" Residue "Y TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 261": "OD1" <-> "OD2" Residue "Y ASP 271": "OD1" <-> "OD2" Residue "Y GLU 283": "OE1" <-> "OE2" Residue "Y GLU 316": "OE1" <-> "OE2" Residue "Y GLU 376": "OE1" <-> "OE2" Residue "Y GLU 442": "OE1" <-> "OE2" Residue "Y TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 313": "OE1" <-> "OE2" Residue "Z GLU 314": "OE1" <-> "OE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 28707 Number of models: 1 Model: "" Number of chains: 16 Chain: "Q" Number of atoms: 3409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 421, 3409 Classifications: {'peptide': 421} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 22, 'TRANS': 398} Chain breaks: 5 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "R" Number of atoms: 3536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3536 Classifications: {'peptide': 442} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 413} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "S" Number of atoms: 1025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1025 Classifications: {'peptide': 128} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 118} Chain breaks: 1 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 13 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "T" Number of atoms: 3353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3353 Classifications: {'peptide': 437} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 419} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "U" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3354 Classifications: {'peptide': 436} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 425} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "V" Number of atoms: 3404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 443, 3404 Classifications: {'peptide': 443} Link IDs: {'PTRANS': 18, 'TRANS': 424} Chain: "W" Number of atoms: 3398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3398 Classifications: {'peptide': 442} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 431} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "X" Number of atoms: 3397 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3397 Classifications: {'peptide': 442} Link IDs: {'PTRANS': 18, 'TRANS': 423} Chain: "Y" Number of atoms: 3421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3421 Classifications: {'peptide': 445} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 434} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Z" Number of atoms: 248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 248 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 25} Chain: "T" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 13.77, per 1000 atoms: 0.48 Number of scatterers: 28707 At special positions: 0 Unit cell: (132.765, 195.39, 153.64, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 95 16.00 P 12 15.00 O 5591 8.00 N 4947 7.00 C 18062 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 11.38 Conformation dependent library (CDL) restraints added in 5.2 seconds 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6836 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 146 helices and 28 sheets defined 37.6% alpha, 13.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.04 Creating SS restraints... Processing helix chain 'Q' and resid 958 through 971 Processing helix chain 'Q' and resid 975 through 984 Processing helix chain 'Q' and resid 1000 through 1012 Processing helix chain 'Q' and resid 1014 through 1017 No H-bonds generated for 'chain 'Q' and resid 1014 through 1017' Processing helix chain 'Q' and resid 1087 through 1093 Processing helix chain 'Q' and resid 1102 through 1110 Processing helix chain 'Q' and resid 1122 through 1131 Processing helix chain 'Q' and resid 1139 through 1144 Processing helix chain 'Q' and resid 1148 through 1153 Processing helix chain 'Q' and resid 1170 through 1177 Processing helix chain 'Q' and resid 1186 through 1189 No H-bonds generated for 'chain 'Q' and resid 1186 through 1189' Processing helix chain 'Q' and resid 1194 through 1200 Processing helix chain 'Q' and resid 1203 through 1205 No H-bonds generated for 'chain 'Q' and resid 1203 through 1205' Processing helix chain 'Q' and resid 1227 through 1237 Processing helix chain 'Q' and resid 1240 through 1245 Processing helix chain 'Q' and resid 1251 through 1258 Processing helix chain 'Q' and resid 1291 through 1297 removed outlier: 3.623A pdb=" N ILE Q1295 " --> pdb=" O MET Q1291 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR Q1296 " --> pdb=" O ASP Q1292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1299 through 1311 Processing helix chain 'Q' and resid 1326 through 1334 Processing helix chain 'Q' and resid 1357 through 1362 Processing helix chain 'Q' and resid 1398 through 1405 Processing helix chain 'Q' and resid 1428 through 1434 Processing helix chain 'R' and resid 90 through 94 Processing helix chain 'R' and resid 108 through 121 Processing helix chain 'R' and resid 144 through 158 removed outlier: 4.077A pdb=" N THR R 157 " --> pdb=" O ILE R 153 " (cutoff:3.500A) Processing helix chain 'R' and resid 168 through 176 Processing helix chain 'R' and resid 217 through 230 Processing helix chain 'R' and resid 240 through 249 Processing helix chain 'R' and resid 257 through 263 removed outlier: 3.635A pdb=" N ILE R 261 " --> pdb=" O TYR R 257 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLU R 262 " --> pdb=" O ASP R 258 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LYS R 263 " --> pdb=" O GLU R 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 257 through 263' Processing helix chain 'R' and resid 270 through 273 No H-bonds generated for 'chain 'R' and resid 270 through 273' Processing helix chain 'R' and resid 590 through 596 Processing helix chain 'R' and resid 606 through 609 No H-bonds generated for 'chain 'R' and resid 606 through 609' Processing helix chain 'R' and resid 618 through 625 Proline residue: R 622 - end of helix removed outlier: 5.141A pdb=" N ILE R 625 " --> pdb=" O VAL R 621 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 618 through 625' Processing helix chain 'R' and resid 638 through 648 Processing helix chain 'R' and resid 659 through 666 Processing helix chain 'R' and resid 673 through 676 removed outlier: 4.083A pdb=" N LYS R 676 " --> pdb=" O GLY R 673 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 673 through 676' Processing helix chain 'R' and resid 680 through 691 removed outlier: 3.840A pdb=" N PHE R 691 " --> pdb=" O GLU R 687 " (cutoff:3.500A) Processing helix chain 'R' and resid 709 through 719 Processing helix chain 'R' and resid 721 through 727 removed outlier: 4.383A pdb=" N LYS R 726 " --> pdb=" O GLU R 722 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR R 727 " --> pdb=" O GLN R 723 " (cutoff:3.500A) Processing helix chain 'R' and resid 731 through 737 Processing helix chain 'S' and resid 29 through 38 Processing helix chain 'S' and resid 63 through 82 Processing helix chain 'S' and resid 137 through 142 Processing helix chain 'S' and resid 152 through 158 removed outlier: 4.045A pdb=" N LEU S 158 " --> pdb=" O GLU S 154 " (cutoff:3.500A) Processing helix chain 'T' and resid 52 through 67 Processing helix chain 'T' and resid 85 through 96 Processing helix chain 'T' and resid 107 through 110 removed outlier: 3.915A pdb=" N LEU T 110 " --> pdb=" O GLY T 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 107 through 110' Processing helix chain 'T' and resid 117 through 127 Processing helix chain 'T' and resid 183 through 191 Processing helix chain 'T' and resid 249 through 255 Processing helix chain 'T' and resid 282 through 297 Processing helix chain 'T' and resid 313 through 315 No H-bonds generated for 'chain 'T' and resid 313 through 315' Processing helix chain 'T' and resid 318 through 329 removed outlier: 4.770A pdb=" N GLU T 329 " --> pdb=" O ASN T 325 " (cutoff:3.500A) Processing helix chain 'T' and resid 356 through 358 No H-bonds generated for 'chain 'T' and resid 356 through 358' Processing helix chain 'T' and resid 363 through 366 No H-bonds generated for 'chain 'T' and resid 363 through 366' Processing helix chain 'T' and resid 377 through 390 Processing helix chain 'T' and resid 397 through 409 Processing helix chain 'T' and resid 412 through 428 removed outlier: 4.884A pdb=" N ALA T 420 " --> pdb=" O LEU T 416 " (cutoff:3.500A) Proline residue: T 421 - end of helix Processing helix chain 'T' and resid 436 through 445 Processing helix chain 'T' and resid 449 through 458 removed outlier: 3.507A pdb=" N THR T 458 " --> pdb=" O LYS T 454 " (cutoff:3.500A) Processing helix chain 'U' and resid 48 through 63 Processing helix chain 'U' and resid 81 through 92 Processing helix chain 'U' and resid 103 through 105 No H-bonds generated for 'chain 'U' and resid 103 through 105' Processing helix chain 'U' and resid 113 through 124 removed outlier: 4.291A pdb=" N SER U 124 " --> pdb=" O ALA U 120 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 180 Processing helix chain 'U' and resid 241 through 248 Processing helix chain 'U' and resid 254 through 259 removed outlier: 4.197A pdb=" N THR U 259 " --> pdb=" O ALA U 256 " (cutoff:3.500A) Processing helix chain 'U' and resid 267 through 283 Processing helix chain 'U' and resid 298 through 300 No H-bonds generated for 'chain 'U' and resid 298 through 300' Processing helix chain 'U' and resid 303 through 312 Processing helix chain 'U' and resid 340 through 342 No H-bonds generated for 'chain 'U' and resid 340 through 342' Processing helix chain 'U' and resid 345 through 349 Processing helix chain 'U' and resid 361 through 374 Processing helix chain 'U' and resid 381 through 393 Processing helix chain 'U' and resid 396 through 412 removed outlier: 4.545A pdb=" N SER U 404 " --> pdb=" O SER U 400 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL U 405 " --> pdb=" O ASN U 401 " (cutoff:3.500A) Processing helix chain 'U' and resid 420 through 429 Processing helix chain 'U' and resid 433 through 442 Processing helix chain 'V' and resid 52 through 67 Processing helix chain 'V' and resid 85 through 96 Processing helix chain 'V' and resid 107 through 110 removed outlier: 3.629A pdb=" N LEU V 110 " --> pdb=" O GLY V 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 107 through 110' Processing helix chain 'V' and resid 117 through 128 Processing helix chain 'V' and resid 183 through 191 Processing helix chain 'V' and resid 249 through 257 Processing helix chain 'V' and resid 265 through 272 removed outlier: 3.995A pdb=" N LEU V 272 " --> pdb=" O MET V 268 " (cutoff:3.500A) Processing helix chain 'V' and resid 282 through 297 Processing helix chain 'V' and resid 313 through 315 No H-bonds generated for 'chain 'V' and resid 313 through 315' Processing helix chain 'V' and resid 318 through 327 removed outlier: 3.705A pdb=" N LYS V 326 " --> pdb=" O THR V 322 " (cutoff:3.500A) Processing helix chain 'V' and resid 356 through 358 No H-bonds generated for 'chain 'V' and resid 356 through 358' Processing helix chain 'V' and resid 361 through 366 removed outlier: 3.703A pdb=" N ASP V 365 " --> pdb=" O PRO V 361 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG V 366 " --> pdb=" O ASP V 362 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 361 through 366' Processing helix chain 'V' and resid 377 through 390 Processing helix chain 'V' and resid 397 through 409 Processing helix chain 'V' and resid 412 through 416 Processing helix chain 'V' and resid 419 through 428 Processing helix chain 'V' and resid 436 through 445 Processing helix chain 'V' and resid 449 through 457 Processing helix chain 'W' and resid 48 through 63 Processing helix chain 'W' and resid 81 through 91 Processing helix chain 'W' and resid 103 through 105 No H-bonds generated for 'chain 'W' and resid 103 through 105' Processing helix chain 'W' and resid 113 through 124 Processing helix chain 'W' and resid 173 through 180 Processing helix chain 'W' and resid 241 through 249 Processing helix chain 'W' and resid 253 through 259 removed outlier: 3.840A pdb=" N PHE W 258 " --> pdb=" O PHE W 254 " (cutoff:3.500A) Processing helix chain 'W' and resid 267 through 282 Processing helix chain 'W' and resid 298 through 300 No H-bonds generated for 'chain 'W' and resid 298 through 300' Processing helix chain 'W' and resid 303 through 312 Processing helix chain 'W' and resid 340 through 342 No H-bonds generated for 'chain 'W' and resid 340 through 342' Processing helix chain 'W' and resid 345 through 349 Processing helix chain 'W' and resid 361 through 374 Processing helix chain 'W' and resid 381 through 393 Processing helix chain 'W' and resid 396 through 412 removed outlier: 4.481A pdb=" N SER W 404 " --> pdb=" O SER W 400 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL W 405 " --> pdb=" O ASN W 401 " (cutoff:3.500A) Processing helix chain 'W' and resid 420 through 429 Processing helix chain 'W' and resid 433 through 443 removed outlier: 3.590A pdb=" N ASN W 443 " --> pdb=" O TYR W 439 " (cutoff:3.500A) Processing helix chain 'X' and resid 52 through 67 Processing helix chain 'X' and resid 85 through 96 Processing helix chain 'X' and resid 107 through 110 removed outlier: 3.868A pdb=" N LEU X 110 " --> pdb=" O GLY X 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 107 through 110' Processing helix chain 'X' and resid 117 through 127 Processing helix chain 'X' and resid 185 through 191 Processing helix chain 'X' and resid 249 through 257 Processing helix chain 'X' and resid 265 through 272 Processing helix chain 'X' and resid 282 through 297 Processing helix chain 'X' and resid 313 through 315 No H-bonds generated for 'chain 'X' and resid 313 through 315' Processing helix chain 'X' and resid 318 through 328 Processing helix chain 'X' and resid 356 through 358 No H-bonds generated for 'chain 'X' and resid 356 through 358' Processing helix chain 'X' and resid 361 through 366 Processing helix chain 'X' and resid 377 through 391 Processing helix chain 'X' and resid 397 through 409 Processing helix chain 'X' and resid 412 through 427 removed outlier: 4.133A pdb=" N LEU X 419 " --> pdb=" O ALA X 415 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N ALA X 420 " --> pdb=" O LEU X 416 " (cutoff:3.500A) Proline residue: X 421 - end of helix Processing helix chain 'X' and resid 436 through 445 Processing helix chain 'X' and resid 449 through 458 Processing helix chain 'Y' and resid 48 through 63 Processing helix chain 'Y' and resid 81 through 92 Processing helix chain 'Y' and resid 103 through 105 No H-bonds generated for 'chain 'Y' and resid 103 through 105' Processing helix chain 'Y' and resid 113 through 123 Processing helix chain 'Y' and resid 173 through 181 Processing helix chain 'Y' and resid 206 through 208 No H-bonds generated for 'chain 'Y' and resid 206 through 208' Processing helix chain 'Y' and resid 241 through 249 Processing helix chain 'Y' and resid 256 through 259 No H-bonds generated for 'chain 'Y' and resid 256 through 259' Processing helix chain 'Y' and resid 267 through 283 Processing helix chain 'Y' and resid 303 through 313 Processing helix chain 'Y' and resid 340 through 342 No H-bonds generated for 'chain 'Y' and resid 340 through 342' Processing helix chain 'Y' and resid 345 through 349 Processing helix chain 'Y' and resid 361 through 374 Processing helix chain 'Y' and resid 381 through 393 Processing helix chain 'Y' and resid 396 through 412 removed outlier: 4.234A pdb=" N SER Y 404 " --> pdb=" O SER Y 400 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VAL Y 405 " --> pdb=" O ASN Y 401 " (cutoff:3.500A) Processing helix chain 'Y' and resid 420 through 429 Processing helix chain 'Y' and resid 433 through 442 Processing sheet with id= A, first strand: chain 'Q' and resid 1082 through 1085 removed outlier: 6.869A pdb=" N THR Q1220 " --> pdb=" O TYR Q1083 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N LEU Q1085 " --> pdb=" O THR Q1220 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N GLU Q1222 " --> pdb=" O LEU Q1085 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'R' and resid 41 through 43 Processing sheet with id= C, first strand: chain 'R' and resid 134 through 137 removed outlier: 3.828A pdb=" N THR R 164 " --> pdb=" O ILE R 134 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY R 166 " --> pdb=" O LEU R 136 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'R' and resid 668 through 671 removed outlier: 6.340A pdb=" N LEU R 185 " --> pdb=" O LEU R 669 " (cutoff:3.500A) removed outlier: 7.991A pdb=" N THR R 671 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ILE R 187 " --> pdb=" O THR R 671 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'T' and resid 369 through 372 removed outlier: 8.080A pdb=" N VAL T 370 " --> pdb=" O ALA T 74 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N LEU T 76 " --> pdb=" O VAL T 370 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N THR T 372 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ALA T 78 " --> pdb=" O THR T 372 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N VAL T 336 " --> pdb=" O ILE T 75 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N LEU T 77 " --> pdb=" O VAL T 336 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N LEU T 338 " --> pdb=" O LEU T 77 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N GLY T 79 " --> pdb=" O LEU T 338 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N SER T 340 " --> pdb=" O GLY T 79 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'T' and resid 301 through 305 removed outlier: 3.533A pdb=" N VAL T 247 " --> pdb=" O LEU T 131 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'T' and resid 139 through 143 removed outlier: 4.034A pdb=" N GLY T 142 " --> pdb=" O ILE T 200 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N TYR T 201 " --> pdb=" O ARG T 211 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N ARG T 211 " --> pdb=" O TYR T 201 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLU T 203 " --> pdb=" O VAL T 209 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N VAL T 209 " --> pdb=" O GLU T 203 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'T' and resid 146 through 150 removed outlier: 3.801A pdb=" N GLU T 146 " --> pdb=" O GLY T 169 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'T' and resid 344 through 346 Processing sheet with id= J, first strand: chain 'U' and resid 351 through 355 removed outlier: 6.949A pdb=" N ALA U 70 " --> pdb=" O ILE U 352 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N ILE U 354 " --> pdb=" O ALA U 70 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N LEU U 72 " --> pdb=" O ILE U 354 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N VAL U 321 " --> pdb=" O VAL U 71 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N VAL U 73 " --> pdb=" O VAL U 321 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N MET U 323 " --> pdb=" O VAL U 73 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'U' and resid 231 through 240 removed outlier: 3.576A pdb=" N LYS U 231 " --> pdb=" O LEU U 135 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU U 135 " --> pdb=" O LYS U 231 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'U' and resid 166 through 171 removed outlier: 3.828A pdb=" N GLY U 156 " --> pdb=" O LEU U 171 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLN U 155 " --> pdb=" O ASP U 146 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS U 161 " --> pdb=" O VAL U 140 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N VAL U 140 " --> pdb=" O LYS U 161 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ASP U 188 " --> pdb=" O VAL U 140 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N SER U 191 " --> pdb=" O LYS U 201 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N LYS U 201 " --> pdb=" O SER U 191 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASP U 193 " --> pdb=" O ILE U 199 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ILE U 199 " --> pdb=" O ASP U 193 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'V' and resid 369 through 371 removed outlier: 7.900A pdb=" N VAL V 370 " --> pdb=" O ALA V 74 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N LEU V 76 " --> pdb=" O VAL V 370 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N VAL V 336 " --> pdb=" O ILE V 75 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU V 77 " --> pdb=" O VAL V 336 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N LEU V 338 " --> pdb=" O LEU V 77 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'V' and resid 239 through 248 Processing sheet with id= O, first strand: chain 'V' and resid 177 through 181 removed outlier: 3.694A pdb=" N HIS V 165 " --> pdb=" O GLU V 150 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU V 146 " --> pdb=" O GLY V 169 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N LYS V 171 " --> pdb=" O VAL V 144 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N VAL V 144 " --> pdb=" O LYS V 171 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASP V 198 " --> pdb=" O VAL V 144 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N TYR V 201 " --> pdb=" O ARG V 211 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N ARG V 211 " --> pdb=" O TYR V 201 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N GLU V 203 " --> pdb=" O VAL V 209 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N VAL V 209 " --> pdb=" O GLU V 203 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'V' and resid 344 through 346 Processing sheet with id= Q, first strand: chain 'W' and resid 351 through 355 removed outlier: 7.054A pdb=" N ALA W 70 " --> pdb=" O ILE W 352 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N ILE W 354 " --> pdb=" O ALA W 70 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N LEU W 72 " --> pdb=" O ILE W 354 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N VAL W 321 " --> pdb=" O VAL W 71 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL W 73 " --> pdb=" O VAL W 321 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N MET W 323 " --> pdb=" O VAL W 73 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'W' and resid 230 through 240 Processing sheet with id= S, first strand: chain 'W' and resid 166 through 171 removed outlier: 3.837A pdb=" N GLY W 156 " --> pdb=" O LEU W 171 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU W 142 " --> pdb=" O THR W 159 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N LYS W 161 " --> pdb=" O VAL W 140 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N VAL W 140 " --> pdb=" O LYS W 161 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE W 190 " --> pdb=" O GLY W 138 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ASP W 188 " --> pdb=" O VAL W 140 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N SER W 191 " --> pdb=" O LYS W 201 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N LYS W 201 " --> pdb=" O SER W 191 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ASP W 193 " --> pdb=" O ILE W 199 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE W 199 " --> pdb=" O ASP W 193 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'X' and resid 368 through 372 removed outlier: 6.632A pdb=" N VAL X 336 " --> pdb=" O ILE X 75 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N LEU X 77 " --> pdb=" O VAL X 336 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N LEU X 338 " --> pdb=" O LEU X 77 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N GLY X 79 " --> pdb=" O LEU X 338 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N SER X 340 " --> pdb=" O GLY X 79 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU X 308 " --> pdb=" O VAL X 337 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N ALA X 339 " --> pdb=" O LEU X 308 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N ILE X 310 " --> pdb=" O ALA X 339 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'X' and resid 238 through 248 removed outlier: 3.571A pdb=" N LYS X 239 " --> pdb=" O VAL X 139 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'X' and resid 139 through 143 removed outlier: 3.547A pdb=" N GLY X 142 " --> pdb=" O ILE X 200 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'X' and resid 175 through 180 removed outlier: 3.696A pdb=" N GLY X 175 " --> pdb=" O SER X 172 " (cutoff:3.500A) removed outlier: 7.587A pdb=" N GLU X 150 " --> pdb=" O SER X 164 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N VAL X 166 " --> pdb=" O THR X 148 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N THR X 148 " --> pdb=" O VAL X 166 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'X' and resid 344 through 346 Processing sheet with id= Y, first strand: chain 'Y' and resid 352 through 355 removed outlier: 6.003A pdb=" N VAL Y 321 " --> pdb=" O VAL Y 71 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N VAL Y 73 " --> pdb=" O VAL Y 321 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N MET Y 323 " --> pdb=" O VAL Y 73 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Y 324 " --> pdb=" O ILE Y 295 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'Y' and resid 230 through 240 Processing sheet with id= AA, first strand: chain 'Y' and resid 189 through 193 removed outlier: 6.745A pdb=" N THR Y 159 " --> pdb=" O VAL Y 141 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ILE Y 143 " --> pdb=" O LYS Y 157 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N LYS Y 157 " --> pdb=" O ILE Y 143 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE Y 145 " --> pdb=" O GLN Y 155 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N GLN Y 155 " --> pdb=" O ILE Y 145 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY Y 156 " --> pdb=" O LEU Y 171 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE Y 160 " --> pdb=" O THR Y 167 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'Z' and resid 307 through 310 1019 hydrogen bonds defined for protein. 2997 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: 9.81 Time building geometry restraints manager: 12.09 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 6213 1.33 - 1.45: 6082 1.45 - 1.58: 16655 1.58 - 1.70: 23 1.70 - 1.83: 166 Bond restraints: 29139 Sorted by residual: bond pdb=" N PRO R 20 " pdb=" CD PRO R 20 " ideal model delta sigma weight residual 1.473 1.379 0.094 1.40e-02 5.10e+03 4.53e+01 bond pdb=" C PRO R 19 " pdb=" O PRO R 19 " ideal model delta sigma weight residual 1.240 1.202 0.038 1.12e-02 7.97e+03 1.15e+01 bond pdb=" N LEU R 21 " pdb=" CA LEU R 21 " ideal model delta sigma weight residual 1.456 1.491 -0.035 1.21e-02 6.83e+03 8.14e+00 bond pdb=" N ARG R 22 " pdb=" CA ARG R 22 " ideal model delta sigma weight residual 1.456 1.488 -0.032 1.14e-02 7.69e+03 7.69e+00 bond pdb=" N ILE Q1428 " pdb=" CA ILE Q1428 " ideal model delta sigma weight residual 1.462 1.494 -0.032 1.17e-02 7.31e+03 7.46e+00 ... (remaining 29134 not shown) Histogram of bond angle deviations from ideal: 95.41 - 103.63: 378 103.63 - 111.86: 13916 111.86 - 120.08: 12568 120.08 - 128.30: 12433 128.30 - 136.53: 130 Bond angle restraints: 39425 Sorted by residual: angle pdb=" CA PRO Q1182 " pdb=" N PRO Q1182 " pdb=" CD PRO Q1182 " ideal model delta sigma weight residual 112.00 100.35 11.65 1.40e+00 5.10e-01 6.92e+01 angle pdb=" CA PRO R 20 " pdb=" N PRO R 20 " pdb=" CD PRO R 20 " ideal model delta sigma weight residual 112.00 123.09 -11.09 1.40e+00 5.10e-01 6.28e+01 angle pdb=" CA PRO Q1014 " pdb=" N PRO Q1014 " pdb=" CD PRO Q1014 " ideal model delta sigma weight residual 112.00 101.01 10.99 1.40e+00 5.10e-01 6.17e+01 angle pdb=" N PRO R 20 " pdb=" CA PRO R 20 " pdb=" CB PRO R 20 " ideal model delta sigma weight residual 103.15 95.82 7.33 9.70e-01 1.06e+00 5.71e+01 angle pdb=" CA PRO S 56 " pdb=" N PRO S 56 " pdb=" CD PRO S 56 " ideal model delta sigma weight residual 112.00 102.29 9.71 1.40e+00 5.10e-01 4.81e+01 ... (remaining 39420 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.25: 17194 33.25 - 66.49: 650 66.49 - 99.74: 47 99.74 - 132.98: 7 132.98 - 166.22: 3 Dihedral angle restraints: 17901 sinusoidal: 7315 harmonic: 10586 Sorted by residual: dihedral pdb=" C5' ADP X 501 " pdb=" O5' ADP X 501 " pdb=" PA ADP X 501 " pdb=" O2A ADP X 501 " ideal model delta sinusoidal sigma weight residual 300.00 133.78 166.22 1 2.00e+01 2.50e-03 4.73e+01 dihedral pdb=" C5' ADP Y 501 " pdb=" O5' ADP Y 501 " pdb=" PA ADP Y 501 " pdb=" O2A ADP Y 501 " ideal model delta sinusoidal sigma weight residual -60.00 102.88 -162.88 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" O1B ADP X 501 " pdb=" O3A ADP X 501 " pdb=" PB ADP X 501 " pdb=" PA ADP X 501 " ideal model delta sinusoidal sigma weight residual 300.00 157.56 142.44 1 2.00e+01 2.50e-03 4.30e+01 ... (remaining 17898 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 4116 0.091 - 0.182: 472 0.182 - 0.272: 35 0.272 - 0.363: 1 0.363 - 0.454: 2 Chirality restraints: 4626 Sorted by residual: chirality pdb=" CG LEU R 122 " pdb=" CB LEU R 122 " pdb=" CD1 LEU R 122 " pdb=" CD2 LEU R 122 " both_signs ideal model delta sigma weight residual False -2.59 -2.14 -0.45 2.00e-01 2.50e+01 5.15e+00 chirality pdb=" CB ILE X 304 " pdb=" CA ILE X 304 " pdb=" CG1 ILE X 304 " pdb=" CG2 ILE X 304 " both_signs ideal model delta sigma weight residual False 2.64 2.26 0.38 2.00e-01 2.50e+01 3.63e+00 chirality pdb=" CB ILE R 205 " pdb=" CA ILE R 205 " pdb=" CG1 ILE R 205 " pdb=" CG2 ILE R 205 " both_signs ideal model delta sigma weight residual False 2.64 2.36 0.29 2.00e-01 2.50e+01 2.08e+00 ... (remaining 4623 not shown) Planarity restraints: 5049 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS S 55 " -0.120 5.00e-02 4.00e+02 1.74e-01 4.84e+01 pdb=" N PRO S 56 " 0.301 5.00e-02 4.00e+02 pdb=" CA PRO S 56 " -0.098 5.00e-02 4.00e+02 pdb=" CD PRO S 56 " -0.083 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS Q1013 " -0.111 5.00e-02 4.00e+02 1.60e-01 4.11e+01 pdb=" N PRO Q1014 " 0.277 5.00e-02 4.00e+02 pdb=" CA PRO Q1014 " -0.085 5.00e-02 4.00e+02 pdb=" CD PRO Q1014 " -0.081 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP R 586 " 0.040 2.00e-02 2.50e+03 3.87e-02 3.75e+01 pdb=" CG TRP R 586 " -0.103 2.00e-02 2.50e+03 pdb=" CD1 TRP R 586 " 0.048 2.00e-02 2.50e+03 pdb=" CD2 TRP R 586 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP R 586 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TRP R 586 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP R 586 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP R 586 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP R 586 " 0.022 2.00e-02 2.50e+03 pdb=" CH2 TRP R 586 " -0.005 2.00e-02 2.50e+03 ... (remaining 5046 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.74: 2978 2.74 - 3.28: 27872 3.28 - 3.82: 48699 3.82 - 4.36: 56277 4.36 - 4.90: 96792 Nonbonded interactions: 232618 Sorted by model distance: nonbonded pdb=" OG SER X 164 " pdb=" OE2 GLU Z 314 " model vdw 2.206 2.440 nonbonded pdb=" O THR W 262 " pdb=" OG1 THR W 262 " model vdw 2.263 2.440 nonbonded pdb=" O TRP R 108 " pdb=" OG1 THR R 111 " model vdw 2.274 2.440 nonbonded pdb=" O GLU T 409 " pdb=" OG SER Y 457 " model vdw 2.276 2.440 nonbonded pdb=" O SER R 188 " pdb=" OG1 THR R 194 " model vdw 2.277 2.440 ... (remaining 232613 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 'T' and (resid 22 through 463 or resid 501)) selection = (chain 'V' and (resid 22 through 74 or (resid 75 and (name N or name CA or name \ C or name O or name CB )) or resid 76 through 154 or (resid 161 through 163 and \ (name N or name CA or name C or name O or name CB )) or resid 164 through 463 or \ resid 501)) selection = (chain 'X' and (resid 22 through 74 or (resid 75 and (name N or name CA or name \ C or name O or name CB )) or resid 76 through 154 or (resid 161 through 163 and \ (name N or name CA or name C or name O or name CB )) or resid 164 through 463 or \ resid 501)) } ncs_group { reference = (chain 'U' and (resid 18 through 459 or resid 501)) selection = (chain 'W' and (resid 18 through 210 or resid 221 through 459 or resid 501)) selection = (chain 'Y' and (resid 18 through 210 or resid 221 through 459 or resid 501)) } 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: 5.980 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 23.620 Check model and map are aligned: 0.390 Set scattering table: 0.240 Process input model: 72.850 Find NCS groups from input model: 2.400 Set up NCS constraints: 0.170 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 108.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7688 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 : 0.006 0.128 29139 Z= 0.398 Angle : 1.025 18.306 39425 Z= 0.544 Chirality : 0.057 0.454 4626 Planarity : 0.008 0.174 5049 Dihedral : 16.916 166.225 11065 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 0.03 % Allowed : 19.15 % Favored : 80.82 % Cbeta Deviations : 0.03 % 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: -1.91 (0.12), residues: 3626 helix: -1.56 (0.11), residues: 1515 sheet: -0.13 (0.21), residues: 596 loop : -1.24 (0.15), residues: 1515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.103 0.005 TRP R 586 HIS 0.008 0.002 HIS Q1013 PHE 0.033 0.002 PHE R 28 TYR 0.051 0.003 TYR X 462 ARG 0.038 0.001 ARG U 350 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1310 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1309 time to evaluate : 3.582 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 1008 ARG cc_start: 0.8530 (tpp80) cc_final: 0.7701 (tpp80) REVERT: Q 1027 SER cc_start: 0.8709 (m) cc_final: 0.8294 (p) REVERT: Q 1108 LEU cc_start: 0.8031 (tt) cc_final: 0.7829 (tp) REVERT: Q 1112 LYS cc_start: 0.8894 (mttp) cc_final: 0.8326 (ttmm) REVERT: Q 1123 GLU cc_start: 0.7669 (mp0) cc_final: 0.7467 (mp0) REVERT: Q 1127 PHE cc_start: 0.8555 (t80) cc_final: 0.8348 (t80) REVERT: Q 1134 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7786 (mm-30) REVERT: Q 1142 ARG cc_start: 0.8030 (mtm-85) cc_final: 0.7670 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8301 (tt) cc_final: 0.7677 (mt) REVERT: Q 1150 LYS cc_start: 0.8553 (tttm) cc_final: 0.7594 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7050 (mp0) cc_final: 0.6595 (mp0) REVERT: Q 1170 ILE cc_start: 0.7672 (mm) cc_final: 0.7079 (tp) REVERT: Q 1173 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7135 (mp0) REVERT: Q 1195 LYS cc_start: 0.7978 (tppt) cc_final: 0.7163 (tppt) REVERT: Q 1222 GLU cc_start: 0.7610 (tm-30) cc_final: 0.6517 (tm-30) REVERT: Q 1230 THR cc_start: 0.8563 (m) cc_final: 0.7978 (p) REVERT: Q 1231 ASN cc_start: 0.8455 (t0) cc_final: 0.8197 (m-40) REVERT: Q 1234 ASN cc_start: 0.8373 (t0) cc_final: 0.8148 (m-40) REVERT: Q 1235 ASN cc_start: 0.8478 (t0) cc_final: 0.8220 (t0) REVERT: Q 1239 ASP cc_start: 0.8298 (t70) cc_final: 0.7986 (t70) REVERT: Q 1241 LEU cc_start: 0.8913 (tp) cc_final: 0.8563 (tp) REVERT: Q 1243 SER cc_start: 0.8566 (m) cc_final: 0.8155 (p) REVERT: Q 1248 ASP cc_start: 0.6661 (t70) cc_final: 0.6365 (t0) REVERT: Q 1256 ASN cc_start: 0.8288 (m-40) cc_final: 0.8008 (m-40) REVERT: Q 1267 ASP cc_start: 0.8422 (m-30) cc_final: 0.8093 (m-30) REVERT: Q 1293 ARG cc_start: 0.7417 (mmm-85) cc_final: 0.6827 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.7968 (mt) cc_final: 0.7693 (mm) REVERT: Q 1302 ARG cc_start: 0.7910 (ttt180) cc_final: 0.7452 (mtp85) REVERT: Q 1331 MET cc_start: 0.7992 (tpp) cc_final: 0.7778 (tpp) REVERT: R 17 ASP cc_start: 0.7227 (m-30) cc_final: 0.6958 (m-30) REVERT: R 29 ASP cc_start: 0.7611 (p0) cc_final: 0.7317 (m-30) REVERT: R 54 VAL cc_start: 0.8973 (t) cc_final: 0.8567 (m) REVERT: R 55 ASN cc_start: 0.8540 (p0) cc_final: 0.8288 (p0) REVERT: R 97 ARG cc_start: 0.7442 (mmt-90) cc_final: 0.7221 (mmt-90) REVERT: R 136 LEU cc_start: 0.7630 (tp) cc_final: 0.7404 (tp) REVERT: R 150 TRP cc_start: 0.8698 (m100) cc_final: 0.8279 (m100) REVERT: R 182 LYS cc_start: 0.8615 (mmmm) cc_final: 0.8321 (mmmm) REVERT: R 192 GLU cc_start: 0.7404 (mt-10) cc_final: 0.6222 (mt-10) REVERT: R 218 GLN cc_start: 0.8006 (mp10) cc_final: 0.7766 (mp10) REVERT: R 242 GLN cc_start: 0.8199 (mt0) cc_final: 0.7564 (mt0) REVERT: R 252 TYR cc_start: 0.8266 (p90) cc_final: 0.7638 (p90) REVERT: R 262 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7742 (mm-30) REVERT: R 591 LEU cc_start: 0.8839 (mt) cc_final: 0.8484 (mt) REVERT: R 592 HIS cc_start: 0.8286 (t-90) cc_final: 0.7379 (t-90) REVERT: R 599 ARG cc_start: 0.8196 (tpp-160) cc_final: 0.7848 (tpp-160) REVERT: R 606 ILE cc_start: 0.8623 (tp) cc_final: 0.7911 (tp) REVERT: R 610 HIS cc_start: 0.7945 (m90) cc_final: 0.7542 (m90) REVERT: R 612 MET cc_start: 0.7523 (tpp) cc_final: 0.7035 (tpp) REVERT: R 620 ARG cc_start: 0.7867 (ttt180) cc_final: 0.7492 (mmm-85) REVERT: R 630 MET cc_start: 0.6984 (mtm) cc_final: 0.6742 (mtm) REVERT: R 643 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7084 (mm-30) REVERT: R 648 LYS cc_start: 0.7905 (mttp) cc_final: 0.7660 (mtpp) REVERT: R 659 GLN cc_start: 0.8686 (tp-100) cc_final: 0.8242 (tp-100) REVERT: R 661 SER cc_start: 0.8621 (m) cc_final: 0.8231 (p) REVERT: R 663 ASP cc_start: 0.8335 (m-30) cc_final: 0.7585 (m-30) REVERT: R 664 MET cc_start: 0.8477 (mtm) cc_final: 0.8139 (mtp) REVERT: R 681 LYS cc_start: 0.8810 (tptt) cc_final: 0.8328 (tptt) REVERT: R 685 VAL cc_start: 0.8967 (p) cc_final: 0.8608 (m) REVERT: R 686 LYS cc_start: 0.8802 (ttmt) cc_final: 0.8445 (ttmt) REVERT: R 705 ASP cc_start: 0.8618 (t70) cc_final: 0.8232 (t0) REVERT: R 717 LEU cc_start: 0.8569 (tp) cc_final: 0.8245 (tp) REVERT: R 721 GLU cc_start: 0.8423 (tm-30) cc_final: 0.7371 (tm-30) REVERT: R 724 TYR cc_start: 0.8601 (t80) cc_final: 0.7543 (t80) REVERT: R 725 ARG cc_start: 0.8650 (mmt180) cc_final: 0.8169 (mmp80) REVERT: R 728 VAL cc_start: 0.8829 (t) cc_final: 0.8525 (m) REVERT: R 747 LEU cc_start: 0.7867 (pt) cc_final: 0.6800 (tp) REVERT: S 68 SER cc_start: 0.8259 (m) cc_final: 0.8052 (p) REVERT: S 73 ARG cc_start: 0.8473 (ttp-110) cc_final: 0.8168 (tmm-80) REVERT: S 77 LEU cc_start: 0.8843 (mt) cc_final: 0.8632 (mt) REVERT: S 110 ARG cc_start: 0.7531 (ptt180) cc_final: 0.7292 (ptt-90) REVERT: S 122 LYS cc_start: 0.8264 (mmmm) cc_final: 0.7714 (mtpp) REVERT: S 140 TYR cc_start: 0.8670 (t80) cc_final: 0.8027 (t80) REVERT: S 145 LYS cc_start: 0.8459 (tppp) cc_final: 0.8035 (tppp) REVERT: T 49 VAL cc_start: 0.8431 (p) cc_final: 0.8202 (m) REVERT: T 64 LEU cc_start: 0.8422 (tt) cc_final: 0.8147 (tp) REVERT: T 94 GLN cc_start: 0.8021 (tm-30) cc_final: 0.7773 (tm-30) REVERT: T 95 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7949 (tp30) REVERT: T 119 GLU cc_start: 0.7179 (tm-30) cc_final: 0.6708 (tm-30) REVERT: T 177 LYS cc_start: 0.8190 (tttt) cc_final: 0.7581 (mtpp) REVERT: T 178 THR cc_start: 0.8888 (m) cc_final: 0.8661 (t) REVERT: T 186 TYR cc_start: 0.8118 (t80) cc_final: 0.7914 (t80) REVERT: T 193 LYS cc_start: 0.8284 (mmmt) cc_final: 0.7876 (mmmt) REVERT: T 223 ASP cc_start: 0.7517 (m-30) cc_final: 0.4724 (m-30) REVERT: T 229 TYR cc_start: 0.8652 (m-80) cc_final: 0.8359 (m-80) REVERT: T 240 LYS cc_start: 0.8292 (ttmt) cc_final: 0.8043 (ttmt) REVERT: T 244 VAL cc_start: 0.8820 (m) cc_final: 0.8497 (p) REVERT: T 251 ASP cc_start: 0.7872 (m-30) cc_final: 0.7470 (m-30) REVERT: T 268 MET cc_start: 0.7683 (tpt) cc_final: 0.7452 (tpt) REVERT: T 269 MET cc_start: 0.7196 (mtt) cc_final: 0.6900 (mtt) REVERT: T 282 GLU cc_start: 0.8165 (tt0) cc_final: 0.7909 (tt0) REVERT: T 294 LYS cc_start: 0.8661 (mtpt) cc_final: 0.8406 (ttpp) REVERT: T 295 TYR cc_start: 0.8463 (m-80) cc_final: 0.7844 (m-80) REVERT: T 323 TYR cc_start: 0.8525 (t80) cc_final: 0.8051 (t80) REVERT: T 325 ASN cc_start: 0.8361 (t0) cc_final: 0.7873 (t0) REVERT: T 381 ARG cc_start: 0.8386 (ttt-90) cc_final: 0.8009 (ttm-80) REVERT: T 382 THR cc_start: 0.8397 (p) cc_final: 0.8157 (m) REVERT: T 385 GLU cc_start: 0.8174 (pt0) cc_final: 0.7575 (pp20) REVERT: T 395 VAL cc_start: 0.7956 (t) cc_final: 0.7639 (p) REVERT: T 405 THR cc_start: 0.7967 (m) cc_final: 0.7636 (p) REVERT: T 419 LEU cc_start: 0.8516 (mm) cc_final: 0.8188 (mp) REVERT: T 431 ARG cc_start: 0.7610 (mtm180) cc_final: 0.6900 (mtm180) REVERT: T 450 LYS cc_start: 0.8723 (mttm) cc_final: 0.8249 (mtmm) REVERT: T 454 LYS cc_start: 0.8446 (tptp) cc_final: 0.8208 (ttpp) REVERT: U 73 VAL cc_start: 0.8858 (m) cc_final: 0.8429 (p) REVERT: U 81 LYS cc_start: 0.8480 (mtmm) cc_final: 0.8202 (mtmm) REVERT: U 86 MET cc_start: 0.8132 (mmm) cc_final: 0.7475 (mmm) REVERT: U 110 GLU cc_start: 0.7882 (pp20) cc_final: 0.7507 (pp20) REVERT: U 111 LEU cc_start: 0.8636 (mt) cc_final: 0.8401 (mt) REVERT: U 123 LYS cc_start: 0.8365 (mttt) cc_final: 0.7929 (mttp) REVERT: U 129 ILE cc_start: 0.8428 (mt) cc_final: 0.8121 (mm) REVERT: U 130 LYS cc_start: 0.8199 (mtmm) cc_final: 0.7934 (mtmm) REVERT: U 134 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7295 (mm-30) REVERT: U 161 LYS cc_start: 0.8512 (ptmm) cc_final: 0.8009 (ptmm) REVERT: U 164 ASP cc_start: 0.7637 (t70) cc_final: 0.7345 (t0) REVERT: U 175 MET cc_start: 0.7747 (tpp) cc_final: 0.7502 (tpp) REVERT: U 180 THR cc_start: 0.8579 (m) cc_final: 0.8338 (p) REVERT: U 183 LYS cc_start: 0.8828 (mttm) cc_final: 0.8617 (mttp) REVERT: U 193 ASP cc_start: 0.8021 (t0) cc_final: 0.7612 (t70) REVERT: U 194 LYS cc_start: 0.8469 (ttpt) cc_final: 0.8174 (ttpp) REVERT: U 198 LYS cc_start: 0.8550 (tttm) cc_final: 0.8126 (tttm) REVERT: U 199 ILE cc_start: 0.8093 (mp) cc_final: 0.7702 (mt) REVERT: U 221 PHE cc_start: 0.7240 (m-80) cc_final: 0.6722 (m-80) REVERT: U 223 GLN cc_start: 0.7059 (pp30) cc_final: 0.6521 (pp30) REVERT: U 248 ASN cc_start: 0.8488 (t0) cc_final: 0.8133 (t0) REVERT: U 254 PHE cc_start: 0.8174 (p90) cc_final: 0.7702 (p90) REVERT: U 258 PHE cc_start: 0.8638 (m-80) cc_final: 0.7892 (m-80) REVERT: U 272 GLN cc_start: 0.7908 (tp40) cc_final: 0.7379 (tp40) REVERT: U 276 LYS cc_start: 0.8834 (tptt) cc_final: 0.8336 (tptm) REVERT: U 279 GLU cc_start: 0.7822 (pt0) cc_final: 0.7569 (pt0) REVERT: U 310 ASN cc_start: 0.8225 (m-40) cc_final: 0.7876 (m-40) REVERT: U 313 LEU cc_start: 0.8717 (mt) cc_final: 0.8353 (mp) REVERT: U 321 VAL cc_start: 0.8776 (t) cc_final: 0.8490 (p) REVERT: U 331 LYS cc_start: 0.8573 (pttm) cc_final: 0.8367 (pptt) REVERT: U 338 LYS cc_start: 0.8723 (mttt) cc_final: 0.8328 (mtpp) REVERT: U 339 SER cc_start: 0.8839 (m) cc_final: 0.8392 (p) REVERT: U 349 ASP cc_start: 0.8492 (t0) cc_final: 0.8018 (m-30) REVERT: U 365 LYS cc_start: 0.8778 (ttpt) cc_final: 0.8388 (tttp) REVERT: U 376 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7729 (mm-30) REVERT: U 398 TYR cc_start: 0.8820 (t80) cc_final: 0.8596 (t80) REVERT: U 400 SER cc_start: 0.8157 (t) cc_final: 0.7817 (m) REVERT: U 404 SER cc_start: 0.8748 (t) cc_final: 0.8448 (p) REVERT: U 413 ARG cc_start: 0.7485 (mtm110) cc_final: 0.7061 (ptt180) REVERT: U 419 GLU cc_start: 0.7503 (mm-30) cc_final: 0.6900 (mt-10) REVERT: U 428 LEU cc_start: 0.8405 (tp) cc_final: 0.7940 (pp) REVERT: U 438 LYS cc_start: 0.8385 (mtpp) cc_final: 0.8123 (mtpp) REVERT: V 30 ILE cc_start: 0.8307 (mt) cc_final: 0.8017 (mp) REVERT: V 31 LYS cc_start: 0.7838 (mmpt) cc_final: 0.7487 (mmtt) REVERT: V 37 GLU cc_start: 0.7628 (pm20) cc_final: 0.7065 (mp0) REVERT: V 52 ILE cc_start: 0.8297 (mp) cc_final: 0.7950 (mm) REVERT: V 55 ARG cc_start: 0.7787 (mtm180) cc_final: 0.7134 (mtt180) REVERT: V 68 LYS cc_start: 0.8071 (mtpt) cc_final: 0.7801 (mtmm) REVERT: V 95 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7403 (mt-10) REVERT: V 100 VAL cc_start: 0.8862 (t) cc_final: 0.8482 (p) REVERT: V 109 GLU cc_start: 0.8343 (mt-10) cc_final: 0.8057 (tt0) REVERT: V 114 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7429 (mt-10) REVERT: V 134 LYS cc_start: 0.8333 (mttp) cc_final: 0.7992 (ptpp) REVERT: V 136 THR cc_start: 0.8005 (p) cc_final: 0.7789 (t) REVERT: V 144 VAL cc_start: 0.8313 (t) cc_final: 0.7879 (m) REVERT: V 148 THR cc_start: 0.8859 (t) cc_final: 0.8519 (p) REVERT: V 167 ILE cc_start: 0.8584 (mt) cc_final: 0.8289 (mp) REVERT: V 180 ARG cc_start: 0.7817 (ttm-80) cc_final: 0.7520 (tpt-90) REVERT: V 186 TYR cc_start: 0.8438 (t80) cc_final: 0.8098 (t80) REVERT: V 187 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7481 (mt-10) REVERT: V 203 GLU cc_start: 0.7535 (tt0) cc_final: 0.7210 (tt0) REVERT: V 218 TYR cc_start: 0.8395 (m-80) cc_final: 0.8142 (m-80) REVERT: V 221 GLU cc_start: 0.7640 (pm20) cc_final: 0.7368 (tm-30) REVERT: V 222 PHE cc_start: 0.8016 (m-80) cc_final: 0.7569 (m-10) REVERT: V 253 ASP cc_start: 0.7329 (m-30) cc_final: 0.7029 (m-30) REVERT: V 254 VAL cc_start: 0.8681 (t) cc_final: 0.8410 (m) REVERT: V 274 LYS cc_start: 0.8319 (tttp) cc_final: 0.8104 (tttp) REVERT: V 287 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7615 (mm-30) REVERT: V 290 LYS cc_start: 0.8292 (mtpp) cc_final: 0.7947 (mtpp) REVERT: V 294 LYS cc_start: 0.8519 (tppt) cc_final: 0.8305 (tppt) REVERT: V 302 GLU cc_start: 0.8045 (pt0) cc_final: 0.7516 (pm20) REVERT: V 314 ASN cc_start: 0.8882 (p0) cc_final: 0.8419 (p0) REVERT: V 318 ILE cc_start: 0.8612 (tp) cc_final: 0.8295 (tt) REVERT: V 325 ASN cc_start: 0.8154 (t0) cc_final: 0.7850 (t0) REVERT: V 326 LYS cc_start: 0.8285 (tmmt) cc_final: 0.8050 (tttt) REVERT: V 329 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7297 (mt-10) REVERT: V 379 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8288 (mt-10) REVERT: V 385 GLU cc_start: 0.8112 (tt0) cc_final: 0.7727 (pp20) REVERT: V 403 LEU cc_start: 0.8573 (mt) cc_final: 0.8222 (mp) REVERT: V 418 LEU cc_start: 0.8873 (tp) cc_final: 0.8545 (tp) REVERT: V 427 GLN cc_start: 0.8111 (pt0) cc_final: 0.7868 (pt0) REVERT: V 432 LYS cc_start: 0.7426 (tptt) cc_final: 0.7056 (tptt) REVERT: V 437 ASN cc_start: 0.8119 (m-40) cc_final: 0.7904 (m-40) REVERT: V 439 VAL cc_start: 0.8174 (p) cc_final: 0.7908 (t) REVERT: V 440 ASN cc_start: 0.7583 (m-40) cc_final: 0.7088 (m-40) REVERT: V 450 LYS cc_start: 0.7749 (mtmt) cc_final: 0.7058 (mttm) REVERT: V 453 THR cc_start: 0.8448 (m) cc_final: 0.8048 (p) REVERT: V 454 LYS cc_start: 0.8620 (mptt) cc_final: 0.8140 (mmtt) REVERT: W 26 ILE cc_start: 0.8718 (mt) cc_final: 0.8478 (mm) REVERT: W 81 LYS cc_start: 0.8716 (mtmm) cc_final: 0.8477 (ptpp) REVERT: W 86 MET cc_start: 0.7029 (mmm) cc_final: 0.6694 (mmm) REVERT: W 90 GLN cc_start: 0.8474 (mm-40) cc_final: 0.8229 (mm-40) REVERT: W 105 GLU cc_start: 0.7778 (mp0) cc_final: 0.7462 (mp0) REVERT: W 109 LEU cc_start: 0.8588 (mt) cc_final: 0.8249 (mt) REVERT: W 113 LYS cc_start: 0.8502 (mttp) cc_final: 0.8204 (mttp) REVERT: W 115 GLU cc_start: 0.7891 (tp30) cc_final: 0.7407 (mm-30) REVERT: W 133 THR cc_start: 0.8122 (m) cc_final: 0.7783 (p) REVERT: W 146 ASP cc_start: 0.7735 (m-30) cc_final: 0.7260 (m-30) REVERT: W 147 ARG cc_start: 0.7951 (mtm110) cc_final: 0.7664 (ptm160) REVERT: W 157 LYS cc_start: 0.8439 (mttm) cc_final: 0.8108 (mttm) REVERT: W 158 LEU cc_start: 0.8525 (tt) cc_final: 0.8057 (tp) REVERT: W 159 THR cc_start: 0.8356 (m) cc_final: 0.7890 (p) REVERT: W 160 ILE cc_start: 0.8785 (tt) cc_final: 0.8559 (mm) REVERT: W 188 ASP cc_start: 0.7381 (m-30) cc_final: 0.6668 (m-30) REVERT: W 191 SER cc_start: 0.7897 (t) cc_final: 0.6886 (p) REVERT: W 200 THR cc_start: 0.7947 (m) cc_final: 0.6854 (p) REVERT: W 231 LYS cc_start: 0.8098 (mttm) cc_final: 0.7884 (mmmm) REVERT: W 246 VAL cc_start: 0.8507 (t) cc_final: 0.8232 (m) REVERT: W 264 GLU cc_start: 0.7448 (mt-10) cc_final: 0.6442 (mt-10) REVERT: W 267 SER cc_start: 0.8231 (p) cc_final: 0.7880 (m) REVERT: W 271 ASP cc_start: 0.7573 (m-30) cc_final: 0.7212 (m-30) REVERT: W 272 GLN cc_start: 0.8259 (mt0) cc_final: 0.7974 (mt0) REVERT: W 281 LYS cc_start: 0.8822 (tttm) cc_final: 0.8304 (tppt) REVERT: W 302 ASP cc_start: 0.8428 (t0) cc_final: 0.7734 (t70) REVERT: W 304 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7851 (mt-10) REVERT: W 306 PHE cc_start: 0.8358 (m-80) cc_final: 0.7826 (m-80) REVERT: W 310 ASN cc_start: 0.8041 (m-40) cc_final: 0.7625 (m-40) REVERT: W 315 ASP cc_start: 0.8417 (t0) cc_final: 0.8040 (t0) REVERT: W 339 SER cc_start: 0.8246 (m) cc_final: 0.7993 (p) REVERT: W 341 HIS cc_start: 0.8190 (m-70) cc_final: 0.7835 (m-70) REVERT: W 371 ARG cc_start: 0.8225 (mmm160) cc_final: 0.7632 (mmm160) REVERT: W 373 GLN cc_start: 0.8169 (mm-40) cc_final: 0.7823 (mm-40) REVERT: W 375 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7002 (mt-10) REVERT: W 389 LYS cc_start: 0.8614 (tppt) cc_final: 0.7987 (tppt) REVERT: W 390 THR cc_start: 0.8220 (m) cc_final: 0.8003 (p) REVERT: W 393 GLU cc_start: 0.8110 (mt-10) cc_final: 0.7727 (mt-10) REVERT: W 424 LYS cc_start: 0.8439 (mtmm) cc_final: 0.7984 (mmmm) REVERT: W 430 PHE cc_start: 0.7597 (m-80) cc_final: 0.7239 (m-10) REVERT: W 437 VAL cc_start: 0.8813 (t) cc_final: 0.8602 (t) REVERT: W 440 VAL cc_start: 0.8553 (t) cc_final: 0.8217 (p) REVERT: W 448 ILE cc_start: 0.7870 (mt) cc_final: 0.7597 (mp) REVERT: X 33 LEU cc_start: 0.8535 (mt) cc_final: 0.8060 (mm) REVERT: X 88 LEU cc_start: 0.8663 (mt) cc_final: 0.8233 (tt) REVERT: X 95 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7793 (mm-30) REVERT: X 99 LYS cc_start: 0.7736 (pttm) cc_final: 0.7104 (ptpp) REVERT: X 116 LYS cc_start: 0.8293 (pttt) cc_final: 0.8039 (ptpp) REVERT: X 119 GLU cc_start: 0.7589 (tp30) cc_final: 0.7080 (tp30) REVERT: X 123 GLU cc_start: 0.8158 (pt0) cc_final: 0.7416 (pp20) REVERT: X 141 GLU cc_start: 0.7404 (pm20) cc_final: 0.6834 (pm20) REVERT: X 185 ILE cc_start: 0.7590 (tp) cc_final: 0.7360 (tp) REVERT: X 188 SER cc_start: 0.8138 (m) cc_final: 0.7774 (p) REVERT: X 189 ILE cc_start: 0.9186 (mm) cc_final: 0.8912 (mt) REVERT: X 190 GLN cc_start: 0.8071 (mt0) cc_final: 0.7835 (mt0) REVERT: X 191 ARG cc_start: 0.7326 (ttp-110) cc_final: 0.6792 (ttp-110) REVERT: X 198 ASP cc_start: 0.7059 (m-30) cc_final: 0.6199 (m-30) REVERT: X 201 TYR cc_start: 0.7076 (t80) cc_final: 0.6842 (t80) REVERT: X 211 ARG cc_start: 0.7951 (ttt-90) cc_final: 0.6783 (ttt-90) REVERT: X 212 VAL cc_start: 0.8673 (t) cc_final: 0.8369 (m) REVERT: X 229 TYR cc_start: 0.7485 (m-80) cc_final: 0.7025 (m-80) REVERT: X 239 LYS cc_start: 0.7993 (ptpt) cc_final: 0.7668 (ptpp) REVERT: X 277 LYS cc_start: 0.8488 (ttmm) cc_final: 0.8127 (mtmt) REVERT: X 282 GLU cc_start: 0.7303 (tm-30) cc_final: 0.6231 (tp30) REVERT: X 286 GLN cc_start: 0.7982 (tp-100) cc_final: 0.7607 (mm-40) REVERT: X 289 ASN cc_start: 0.8279 (m-40) cc_final: 0.8062 (m-40) REVERT: X 290 LYS cc_start: 0.8355 (tppt) cc_final: 0.7975 (tppt) REVERT: X 291 VAL cc_start: 0.8873 (p) cc_final: 0.8571 (m) REVERT: X 292 VAL cc_start: 0.8823 (t) cc_final: 0.8591 (p) REVERT: X 315 MET cc_start: 0.7699 (mtp) cc_final: 0.7496 (mtp) REVERT: X 328 LEU cc_start: 0.8470 (mt) cc_final: 0.8216 (mm) REVERT: X 341 ASN cc_start: 0.8578 (p0) cc_final: 0.8065 (p0) REVERT: X 344 MET cc_start: 0.7810 (mmm) cc_final: 0.7543 (mmt) REVERT: X 365 ASP cc_start: 0.8256 (t0) cc_final: 0.7910 (t0) REVERT: X 377 LYS cc_start: 0.8035 (ttpp) cc_final: 0.7482 (ttpp) REVERT: X 378 ASP cc_start: 0.7912 (p0) cc_final: 0.7255 (t70) REVERT: X 380 ILE cc_start: 0.8562 (mt) cc_final: 0.8344 (tt) REVERT: X 385 GLU cc_start: 0.8188 (pp20) cc_final: 0.7776 (pp20) REVERT: X 391 GLU cc_start: 0.8601 (tt0) cc_final: 0.7613 (tp30) REVERT: X 392 ARG cc_start: 0.8591 (mtm110) cc_final: 0.8283 (mpp80) REVERT: X 401 ASP cc_start: 0.8061 (m-30) cc_final: 0.7724 (m-30) REVERT: X 402 LEU cc_start: 0.8620 (tp) cc_final: 0.8303 (tt) REVERT: X 409 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7288 (mp0) REVERT: X 414 TYR cc_start: 0.8426 (t80) cc_final: 0.8070 (t80) REVERT: X 424 ILE cc_start: 0.8932 (mm) cc_final: 0.8720 (mm) REVERT: X 432 LYS cc_start: 0.8144 (tttt) cc_final: 0.7866 (tmtt) REVERT: X 443 LYS cc_start: 0.8456 (tmmt) cc_final: 0.8015 (ttmt) REVERT: X 446 PHE cc_start: 0.8293 (m-80) cc_final: 0.8074 (m-10) REVERT: X 448 ASP cc_start: 0.8280 (t0) cc_final: 0.7812 (t70) REVERT: X 454 LYS cc_start: 0.8708 (tmmt) cc_final: 0.8056 (tmmt) REVERT: X 458 THR cc_start: 0.8829 (m) cc_final: 0.8410 (t) REVERT: Y 52 ARG cc_start: 0.8482 (ttt90) cc_final: 0.8240 (tpt170) REVERT: Y 59 LYS cc_start: 0.8290 (mmmt) cc_final: 0.8082 (tptp) REVERT: Y 78 SER cc_start: 0.8267 (t) cc_final: 0.7893 (m) REVERT: Y 94 LYS cc_start: 0.7807 (tptm) cc_final: 0.7545 (tptm) REVERT: Y 105 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7491 (mm-30) REVERT: Y 136 ILE cc_start: 0.8582 (mt) cc_final: 0.8350 (tp) REVERT: Y 164 ASP cc_start: 0.8105 (m-30) cc_final: 0.7820 (m-30) REVERT: Y 166 GLU cc_start: 0.6524 (tm-30) cc_final: 0.6206 (tm-30) REVERT: Y 173 ASN cc_start: 0.7660 (p0) cc_final: 0.6571 (m-40) REVERT: Y 175 MET cc_start: 0.9064 (tpp) cc_final: 0.8221 (tpp) REVERT: Y 185 LEU cc_start: 0.7554 (mt) cc_final: 0.7261 (mt) REVERT: Y 213 ASP cc_start: 0.8039 (t0) cc_final: 0.7816 (t0) REVERT: Y 254 PHE cc_start: 0.8103 (p90) cc_final: 0.7824 (p90) REVERT: Y 271 ASP cc_start: 0.8111 (t0) cc_final: 0.7682 (t0) REVERT: Y 272 GLN cc_start: 0.8329 (mt0) cc_final: 0.8076 (tt0) REVERT: Y 273 ILE cc_start: 0.8624 (mt) cc_final: 0.8309 (tt) REVERT: Y 274 ASN cc_start: 0.8312 (m-40) cc_final: 0.7929 (m110) REVERT: Y 277 VAL cc_start: 0.8361 (t) cc_final: 0.8092 (p) REVERT: Y 279 GLU cc_start: 0.7686 (pp20) cc_final: 0.7284 (pp20) REVERT: Y 296 ASP cc_start: 0.8311 (t0) cc_final: 0.8060 (t70) REVERT: Y 310 ASN cc_start: 0.8042 (m-40) cc_final: 0.7487 (m-40) REVERT: Y 320 ILE cc_start: 0.8637 (mm) cc_final: 0.8191 (tp) REVERT: Y 333 ARG cc_start: 0.8374 (mtp-110) cc_final: 0.8045 (mtm180) REVERT: Y 349 ASP cc_start: 0.8026 (t0) cc_final: 0.7665 (t0) REVERT: Y 370 ILE cc_start: 0.9075 (mt) cc_final: 0.8647 (tt) REVERT: Y 374 GLU cc_start: 0.8072 (tp30) cc_final: 0.6932 (mm-30) REVERT: Y 384 LEU cc_start: 0.8803 (tp) cc_final: 0.8549 (tt) REVERT: Y 389 LYS cc_start: 0.8632 (ttpt) cc_final: 0.7927 (mmmm) REVERT: Y 393 GLU cc_start: 0.8270 (mt-10) cc_final: 0.7562 (mt-10) REVERT: Y 405 VAL cc_start: 0.8767 (m) cc_final: 0.8322 (p) REVERT: Y 407 GLN cc_start: 0.8389 (tt0) cc_final: 0.8055 (tp40) REVERT: Y 411 MET cc_start: 0.8435 (mtp) cc_final: 0.8130 (mtp) REVERT: Y 412 LYS cc_start: 0.8808 (mmmt) cc_final: 0.8581 (mmmt) REVERT: Y 419 GLU cc_start: 0.8234 (mm-30) cc_final: 0.7772 (mm-30) REVERT: Y 420 VAL cc_start: 0.8950 (m) cc_final: 0.8246 (p) REVERT: Y 424 LYS cc_start: 0.8421 (mtmm) cc_final: 0.8177 (mtmm) REVERT: Y 427 TYR cc_start: 0.8394 (t80) cc_final: 0.7872 (t80) REVERT: Y 441 GLN cc_start: 0.8355 (mm110) cc_final: 0.7807 (mt0) REVERT: Y 444 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7079 (mp0) REVERT: Y 453 ASN cc_start: 0.8094 (m110) cc_final: 0.7821 (m110) REVERT: Y 456 ILE cc_start: 0.8654 (mt) cc_final: 0.8126 (mt) REVERT: Z 310 ARG cc_start: 0.7706 (mtt-85) cc_final: 0.7019 (mtp85) outliers start: 1 outliers final: 0 residues processed: 1309 average time/residue: 0.4777 time to fit residues: 929.2174 Evaluate side-chains 1161 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1161 time to evaluate : 3.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 305 optimal weight: 2.9990 chunk 274 optimal weight: 0.9990 chunk 152 optimal weight: 4.9990 chunk 93 optimal weight: 0.6980 chunk 185 optimal weight: 0.7980 chunk 146 optimal weight: 1.9990 chunk 283 optimal weight: 1.9990 chunk 109 optimal weight: 0.9980 chunk 172 optimal weight: 0.9990 chunk 211 optimal weight: 1.9990 chunk 328 optimal weight: 5.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1207 GLN Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 177 ASN ** R 607 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 635 GLN T 27 HIS T 29 HIS T 124 ASN T 205 ASN T 289 ASN T 437 ASN U 62 GLN U 63 ASN ** U 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 401 ASN V 263 GLN V 341 ASN W 63 ASN W 144 GLN W 248 ASN W 401 ASN W 443 ASN W 446 GLN ** X 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN X 331 ASN X 440 ASN Y 23 HIS Y 119 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7776 moved from start: 0.2221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 29139 Z= 0.241 Angle : 0.648 18.813 39425 Z= 0.324 Chirality : 0.045 0.214 4626 Planarity : 0.005 0.110 5049 Dihedral : 8.221 163.320 4012 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 12.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 3.51 % Allowed : 22.69 % Favored : 73.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.13), residues: 3626 helix: -0.07 (0.13), residues: 1513 sheet: -0.00 (0.20), residues: 613 loop : -0.85 (0.15), residues: 1500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP Q1361 HIS 0.007 0.001 HIS Q1228 PHE 0.026 0.002 PHE X 102 TYR 0.027 0.002 TYR T 201 ARG 0.010 0.001 ARG R 719 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1310 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1199 time to evaluate : 3.559 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 1005 MET cc_start: 0.6696 (mmp) cc_final: 0.6070 (mmp) REVERT: Q 1023 ASP cc_start: 0.7443 (t0) cc_final: 0.6815 (t0) REVERT: Q 1027 SER cc_start: 0.8722 (m) cc_final: 0.8204 (p) REVERT: Q 1112 LYS cc_start: 0.8900 (mttp) cc_final: 0.8385 (ttmm) REVERT: Q 1123 GLU cc_start: 0.7770 (mp0) cc_final: 0.7552 (mp0) REVERT: Q 1127 PHE cc_start: 0.8629 (t80) cc_final: 0.8379 (t80) REVERT: Q 1134 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7853 (mm-30) REVERT: Q 1142 ARG cc_start: 0.8099 (mtm-85) cc_final: 0.7765 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8373 (tt) cc_final: 0.7652 (mp) REVERT: Q 1150 LYS cc_start: 0.8517 (tttm) cc_final: 0.7807 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7120 (OUTLIER) cc_final: 0.6773 (mp0) REVERT: Q 1170 ILE cc_start: 0.7855 (mm) cc_final: 0.7619 (tp) REVERT: Q 1195 LYS cc_start: 0.8047 (tppt) cc_final: 0.7251 (tppt) REVERT: Q 1208 ARG cc_start: 0.8565 (ttm170) cc_final: 0.8029 (mtp85) REVERT: Q 1230 THR cc_start: 0.8733 (m) cc_final: 0.8309 (p) REVERT: Q 1231 ASN cc_start: 0.8570 (t0) cc_final: 0.8319 (m-40) REVERT: Q 1239 ASP cc_start: 0.8423 (t70) cc_final: 0.7890 (t70) REVERT: Q 1241 LEU cc_start: 0.9043 (tp) cc_final: 0.8781 (tp) REVERT: Q 1242 ILE cc_start: 0.9061 (mt) cc_final: 0.8611 (tt) REVERT: Q 1243 SER cc_start: 0.8850 (m) cc_final: 0.8430 (p) REVERT: Q 1248 ASP cc_start: 0.6818 (t70) cc_final: 0.6374 (t0) REVERT: Q 1252 ILE cc_start: 0.8461 (mm) cc_final: 0.7975 (mt) REVERT: Q 1256 ASN cc_start: 0.8335 (m-40) cc_final: 0.8082 (m-40) REVERT: Q 1267 ASP cc_start: 0.8489 (m-30) cc_final: 0.8070 (m-30) REVERT: Q 1276 GLU cc_start: 0.8145 (tp30) cc_final: 0.7915 (tp30) REVERT: Q 1293 ARG cc_start: 0.7474 (mmm-85) cc_final: 0.6856 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8067 (mt) cc_final: 0.7543 (tt) REVERT: Q 1302 ARG cc_start: 0.7980 (ttt180) cc_final: 0.7351 (mtp85) REVERT: Q 1305 ASP cc_start: 0.8746 (m-30) cc_final: 0.8396 (m-30) REVERT: Q 1331 MET cc_start: 0.7872 (tpp) cc_final: 0.7498 (tpp) REVERT: Q 1337 TYR cc_start: 0.7168 (t80) cc_final: 0.6946 (t80) REVERT: R 17 ASP cc_start: 0.7354 (m-30) cc_final: 0.6946 (m-30) REVERT: R 29 ASP cc_start: 0.7730 (p0) cc_final: 0.6946 (m-30) REVERT: R 55 ASN cc_start: 0.8553 (p0) cc_final: 0.8334 (p0) REVERT: R 182 LYS cc_start: 0.8958 (mmmm) cc_final: 0.8629 (mmmm) REVERT: R 183 THR cc_start: 0.7590 (m) cc_final: 0.7364 (m) REVERT: R 211 ARG cc_start: 0.7626 (ttp-110) cc_final: 0.7076 (ttp-110) REVERT: R 218 GLN cc_start: 0.8138 (mp10) cc_final: 0.7743 (mp10) REVERT: R 230 LYS cc_start: 0.8568 (tttt) cc_final: 0.8193 (tttt) REVERT: R 242 GLN cc_start: 0.8287 (mt0) cc_final: 0.7885 (mm-40) REVERT: R 246 MET cc_start: 0.8493 (ttp) cc_final: 0.8206 (ttp) REVERT: R 252 TYR cc_start: 0.8152 (p90) cc_final: 0.7822 (p90) REVERT: R 260 ASP cc_start: 0.7626 (m-30) cc_final: 0.7208 (p0) REVERT: R 262 GLU cc_start: 0.8374 (mm-30) cc_final: 0.7805 (mm-30) REVERT: R 592 HIS cc_start: 0.8356 (t-90) cc_final: 0.7330 (t-90) REVERT: R 612 MET cc_start: 0.7727 (tpp) cc_final: 0.7426 (tpp) REVERT: R 620 ARG cc_start: 0.7883 (ttt180) cc_final: 0.7636 (mmm-85) REVERT: R 627 GLN cc_start: 0.8079 (pt0) cc_final: 0.7714 (pt0) REVERT: R 640 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7717 (mt-10) REVERT: R 643 GLU cc_start: 0.7905 (mm-30) cc_final: 0.6937 (mm-30) REVERT: R 647 LEU cc_start: 0.8126 (mp) cc_final: 0.7806 (mp) REVERT: R 648 LYS cc_start: 0.8185 (mttp) cc_final: 0.7901 (mtpp) REVERT: R 661 SER cc_start: 0.8691 (m) cc_final: 0.8286 (p) REVERT: R 664 MET cc_start: 0.8559 (mtm) cc_final: 0.8082 (mtp) REVERT: R 681 LYS cc_start: 0.8902 (tptt) cc_final: 0.8451 (tptt) REVERT: R 721 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7955 (tp30) REVERT: R 728 VAL cc_start: 0.8875 (t) cc_final: 0.8631 (m) REVERT: R 729 ILE cc_start: 0.6582 (OUTLIER) cc_final: 0.6355 (tt) REVERT: R 737 TYR cc_start: 0.7587 (m-80) cc_final: 0.7315 (m-80) REVERT: S 32 PHE cc_start: 0.8395 (m-10) cc_final: 0.8163 (m-10) REVERT: S 65 GLN cc_start: 0.7551 (tp-100) cc_final: 0.7188 (tp-100) REVERT: S 73 ARG cc_start: 0.8384 (ttp-110) cc_final: 0.8182 (tmm-80) REVERT: S 122 LYS cc_start: 0.8269 (mmmm) cc_final: 0.7762 (mtpp) REVERT: S 140 TYR cc_start: 0.8665 (t80) cc_final: 0.8032 (t80) REVERT: S 145 LYS cc_start: 0.8561 (tppp) cc_final: 0.8104 (tppp) REVERT: T 49 VAL cc_start: 0.8623 (p) cc_final: 0.8392 (m) REVERT: T 95 GLU cc_start: 0.8475 (mm-30) cc_final: 0.7992 (mm-30) REVERT: T 108 SER cc_start: 0.8622 (m) cc_final: 0.8324 (m) REVERT: T 134 LYS cc_start: 0.8155 (mmmt) cc_final: 0.7920 (mmmt) REVERT: T 165 HIS cc_start: 0.7656 (p-80) cc_final: 0.7365 (p-80) REVERT: T 177 LYS cc_start: 0.8270 (tttt) cc_final: 0.7637 (mtpp) REVERT: T 178 THR cc_start: 0.8824 (m) cc_final: 0.8559 (t) REVERT: T 193 LYS cc_start: 0.8277 (mmmt) cc_final: 0.7854 (mmmt) REVERT: T 201 TYR cc_start: 0.8120 (t80) cc_final: 0.7910 (t80) REVERT: T 229 TYR cc_start: 0.8675 (m-80) cc_final: 0.8115 (m-80) REVERT: T 240 LYS cc_start: 0.8265 (ttmt) cc_final: 0.7999 (ttmt) REVERT: T 251 ASP cc_start: 0.7911 (m-30) cc_final: 0.7455 (m-30) REVERT: T 269 MET cc_start: 0.7277 (mtt) cc_final: 0.7035 (mtt) REVERT: T 279 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7281 (pt0) REVERT: T 294 LYS cc_start: 0.8757 (mtpt) cc_final: 0.8502 (ttpp) REVERT: T 295 TYR cc_start: 0.8529 (m-80) cc_final: 0.7961 (m-80) REVERT: T 323 TYR cc_start: 0.8376 (t80) cc_final: 0.8115 (t80) REVERT: T 325 ASN cc_start: 0.8258 (t0) cc_final: 0.7952 (t0) REVERT: T 381 ARG cc_start: 0.8464 (ttt-90) cc_final: 0.8105 (ttm-80) REVERT: T 382 THR cc_start: 0.8501 (p) cc_final: 0.8152 (m) REVERT: T 385 GLU cc_start: 0.8248 (pt0) cc_final: 0.7597 (pp20) REVERT: T 395 VAL cc_start: 0.8070 (t) cc_final: 0.7766 (p) REVERT: T 401 ASP cc_start: 0.8390 (m-30) cc_final: 0.7713 (m-30) REVERT: T 417 GLN cc_start: 0.7850 (mt0) cc_final: 0.7556 (mt0) REVERT: T 418 LEU cc_start: 0.8581 (tp) cc_final: 0.8346 (tp) REVERT: T 431 ARG cc_start: 0.7693 (mtm180) cc_final: 0.6972 (mtm180) REVERT: T 438 ASP cc_start: 0.8186 (m-30) cc_final: 0.7586 (m-30) REVERT: T 448 ASP cc_start: 0.7810 (p0) cc_final: 0.7552 (p0) REVERT: T 450 LYS cc_start: 0.8556 (mttm) cc_final: 0.8258 (mtmm) REVERT: U 29 LEU cc_start: 0.7818 (OUTLIER) cc_final: 0.7589 (mp) REVERT: U 38 ARG cc_start: 0.7829 (mtt90) cc_final: 0.7509 (mpp80) REVERT: U 42 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7569 (mt-10) REVERT: U 45 VAL cc_start: 0.8180 (OUTLIER) cc_final: 0.7969 (p) REVERT: U 86 MET cc_start: 0.8062 (mmm) cc_final: 0.7458 (mmm) REVERT: U 94 LYS cc_start: 0.8685 (tppt) cc_final: 0.8169 (tptp) REVERT: U 110 GLU cc_start: 0.7781 (pp20) cc_final: 0.7419 (pp20) REVERT: U 111 LEU cc_start: 0.8603 (mt) cc_final: 0.8252 (mt) REVERT: U 115 GLU cc_start: 0.8069 (tm-30) cc_final: 0.7838 (tm-30) REVERT: U 123 LYS cc_start: 0.8356 (mttt) cc_final: 0.8079 (mttp) REVERT: U 128 LYS cc_start: 0.8680 (ttpt) cc_final: 0.8433 (ttmt) REVERT: U 130 LYS cc_start: 0.8348 (mtmm) cc_final: 0.8147 (mtmm) REVERT: U 139 GLU cc_start: 0.7363 (tp30) cc_final: 0.6682 (tp30) REVERT: U 161 LYS cc_start: 0.8571 (ptmm) cc_final: 0.8042 (ptmm) REVERT: U 164 ASP cc_start: 0.7758 (t70) cc_final: 0.7539 (t0) REVERT: U 176 ILE cc_start: 0.8289 (mt) cc_final: 0.8071 (mt) REVERT: U 180 THR cc_start: 0.8589 (m) cc_final: 0.8355 (p) REVERT: U 193 ASP cc_start: 0.7916 (t0) cc_final: 0.7540 (t0) REVERT: U 194 LYS cc_start: 0.8395 (ttpt) cc_final: 0.8142 (ttpp) REVERT: U 198 LYS cc_start: 0.8515 (tttm) cc_final: 0.8143 (tttm) REVERT: U 199 ILE cc_start: 0.7915 (mp) cc_final: 0.7703 (mt) REVERT: U 221 PHE cc_start: 0.7042 (m-80) cc_final: 0.6683 (m-80) REVERT: U 223 GLN cc_start: 0.6957 (pp30) cc_final: 0.6302 (pp30) REVERT: U 238 THR cc_start: 0.8384 (m) cc_final: 0.8121 (t) REVERT: U 254 PHE cc_start: 0.8212 (p90) cc_final: 0.7832 (p90) REVERT: U 258 PHE cc_start: 0.8663 (m-80) cc_final: 0.8174 (m-80) REVERT: U 272 GLN cc_start: 0.7932 (tp40) cc_final: 0.7442 (tp40) REVERT: U 276 LYS cc_start: 0.8855 (tptt) cc_final: 0.8400 (tptm) REVERT: U 313 LEU cc_start: 0.8743 (mt) cc_final: 0.8461 (mp) REVERT: U 321 VAL cc_start: 0.8711 (t) cc_final: 0.8395 (p) REVERT: U 338 LYS cc_start: 0.8787 (mttt) cc_final: 0.8415 (mtpp) REVERT: U 339 SER cc_start: 0.8870 (m) cc_final: 0.8466 (t) REVERT: U 349 ASP cc_start: 0.8559 (t0) cc_final: 0.8191 (m-30) REVERT: U 362 GLN cc_start: 0.7819 (tt0) cc_final: 0.7570 (tp40) REVERT: U 365 LYS cc_start: 0.8812 (ttpt) cc_final: 0.8465 (ttmt) REVERT: U 374 GLU cc_start: 0.7806 (tt0) cc_final: 0.7365 (mm-30) REVERT: U 376 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7719 (mm-30) REVERT: U 399 SER cc_start: 0.8186 (m) cc_final: 0.7582 (p) REVERT: U 400 SER cc_start: 0.8211 (t) cc_final: 0.7698 (m) REVERT: U 404 SER cc_start: 0.8846 (t) cc_final: 0.8615 (m) REVERT: U 411 MET cc_start: 0.6972 (OUTLIER) cc_final: 0.6634 (mpt) REVERT: U 421 GLU cc_start: 0.7091 (tp30) cc_final: 0.6810 (tp30) REVERT: U 438 LYS cc_start: 0.8396 (mtpp) cc_final: 0.8168 (mtpp) REVERT: U 444 GLU cc_start: 0.7793 (tp30) cc_final: 0.7236 (tp30) REVERT: V 28 THR cc_start: 0.7781 (OUTLIER) cc_final: 0.7545 (m) REVERT: V 30 ILE cc_start: 0.8385 (mt) cc_final: 0.7682 (mt) REVERT: V 31 LYS cc_start: 0.7952 (mmpt) cc_final: 0.7371 (mmtt) REVERT: V 37 GLU cc_start: 0.7740 (pm20) cc_final: 0.7146 (mp0) REVERT: V 52 ILE cc_start: 0.8365 (mp) cc_final: 0.7986 (mm) REVERT: V 56 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7546 (mt-10) REVERT: V 68 LYS cc_start: 0.8042 (mtpt) cc_final: 0.7662 (mtmm) REVERT: V 99 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.7956 (mtpp) REVERT: V 100 VAL cc_start: 0.8817 (t) cc_final: 0.8379 (p) REVERT: V 109 GLU cc_start: 0.8311 (mt-10) cc_final: 0.8035 (tt0) REVERT: V 114 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7407 (mt-10) REVERT: V 132 ARG cc_start: 0.8009 (tpp80) cc_final: 0.7533 (ttm-80) REVERT: V 144 VAL cc_start: 0.8218 (t) cc_final: 0.7867 (m) REVERT: V 148 THR cc_start: 0.8559 (OUTLIER) cc_final: 0.8216 (p) REVERT: V 167 ILE cc_start: 0.8495 (mt) cc_final: 0.8231 (mp) REVERT: V 180 ARG cc_start: 0.7875 (ttm-80) cc_final: 0.7488 (tpt-90) REVERT: V 186 TYR cc_start: 0.8618 (t80) cc_final: 0.8165 (t80) REVERT: V 187 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7552 (mt-10) REVERT: V 192 GLU cc_start: 0.6960 (tp30) cc_final: 0.6715 (tp30) REVERT: V 203 GLU cc_start: 0.7613 (tt0) cc_final: 0.7175 (tt0) REVERT: V 218 TYR cc_start: 0.8492 (m-80) cc_final: 0.8068 (m-80) REVERT: V 222 PHE cc_start: 0.8014 (m-80) cc_final: 0.7410 (m-10) REVERT: V 253 ASP cc_start: 0.7304 (m-30) cc_final: 0.7043 (m-30) REVERT: V 254 VAL cc_start: 0.8707 (t) cc_final: 0.8431 (m) REVERT: V 264 ASP cc_start: 0.8460 (p0) cc_final: 0.8201 (p0) REVERT: V 274 LYS cc_start: 0.8511 (tttp) cc_final: 0.8179 (tttp) REVERT: V 286 GLN cc_start: 0.8105 (mm-40) cc_final: 0.7866 (mm-40) REVERT: V 287 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7450 (mm-30) REVERT: V 292 VAL cc_start: 0.8417 (t) cc_final: 0.8091 (m) REVERT: V 294 LYS cc_start: 0.8524 (tppt) cc_final: 0.8298 (tppt) REVERT: V 318 ILE cc_start: 0.8557 (tp) cc_final: 0.8258 (tt) REVERT: V 325 ASN cc_start: 0.8287 (t0) cc_final: 0.7948 (t0) REVERT: V 326 LYS cc_start: 0.8458 (tmmt) cc_final: 0.8197 (tttt) REVERT: V 329 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7340 (mm-30) REVERT: V 344 MET cc_start: 0.8671 (mmt) cc_final: 0.8349 (mmm) REVERT: V 379 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8263 (mt-10) REVERT: V 403 LEU cc_start: 0.8629 (mt) cc_final: 0.8299 (mm) REVERT: V 418 LEU cc_start: 0.8910 (tp) cc_final: 0.8323 (tt) REVERT: V 432 LYS cc_start: 0.7421 (tptt) cc_final: 0.7085 (tptt) REVERT: V 440 ASN cc_start: 0.7919 (m-40) cc_final: 0.7586 (m-40) REVERT: V 443 LYS cc_start: 0.8445 (mtpt) cc_final: 0.8200 (mtmm) REVERT: V 450 LYS cc_start: 0.7739 (mtmt) cc_final: 0.7141 (mttm) REVERT: V 454 LYS cc_start: 0.8687 (mptt) cc_final: 0.8283 (mmtt) REVERT: W 42 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7579 (mt-10) REVERT: W 47 GLN cc_start: 0.7817 (mm110) cc_final: 0.7567 (tp40) REVERT: W 86 MET cc_start: 0.7262 (mmm) cc_final: 0.6929 (mmm) REVERT: W 109 LEU cc_start: 0.8578 (mt) cc_final: 0.8295 (mt) REVERT: W 113 LYS cc_start: 0.8566 (mttp) cc_final: 0.8321 (mttp) REVERT: W 146 ASP cc_start: 0.7784 (m-30) cc_final: 0.7481 (m-30) REVERT: W 154 LYS cc_start: 0.8320 (mtmm) cc_final: 0.8041 (mtpt) REVERT: W 157 LYS cc_start: 0.8404 (mttm) cc_final: 0.8107 (mttp) REVERT: W 158 LEU cc_start: 0.8557 (tt) cc_final: 0.8351 (tt) REVERT: W 159 THR cc_start: 0.8182 (m) cc_final: 0.7777 (p) REVERT: W 160 ILE cc_start: 0.8731 (tt) cc_final: 0.8423 (tp) REVERT: W 164 ASP cc_start: 0.8582 (OUTLIER) cc_final: 0.8227 (t0) REVERT: W 179 LEU cc_start: 0.8671 (mt) cc_final: 0.8468 (mm) REVERT: W 181 LYS cc_start: 0.7973 (mmmm) cc_final: 0.7648 (mmtp) REVERT: W 191 SER cc_start: 0.8139 (t) cc_final: 0.7578 (p) REVERT: W 229 LEU cc_start: 0.8743 (tp) cc_final: 0.8515 (tp) REVERT: W 231 LYS cc_start: 0.8226 (mttm) cc_final: 0.8010 (mmmm) REVERT: W 233 LYS cc_start: 0.8631 (pttm) cc_final: 0.8225 (pttt) REVERT: W 246 VAL cc_start: 0.8647 (t) cc_final: 0.8339 (m) REVERT: W 264 GLU cc_start: 0.7531 (mt-10) cc_final: 0.6570 (mt-10) REVERT: W 267 SER cc_start: 0.8497 (p) cc_final: 0.7983 (m) REVERT: W 268 GLU cc_start: 0.8070 (mp0) cc_final: 0.7531 (mp0) REVERT: W 271 ASP cc_start: 0.7745 (m-30) cc_final: 0.7338 (m-30) REVERT: W 275 THR cc_start: 0.8656 (t) cc_final: 0.8410 (p) REVERT: W 281 LYS cc_start: 0.8856 (tttm) cc_final: 0.8472 (tptt) REVERT: W 302 ASP cc_start: 0.8425 (t0) cc_final: 0.8188 (t0) REVERT: W 326 ASN cc_start: 0.8553 (p0) cc_final: 0.8301 (p0) REVERT: W 339 SER cc_start: 0.8281 (m) cc_final: 0.7932 (t) REVERT: W 341 HIS cc_start: 0.8206 (m-70) cc_final: 0.7907 (m-70) REVERT: W 362 GLN cc_start: 0.8461 (mm-40) cc_final: 0.7849 (mm-40) REVERT: W 367 ILE cc_start: 0.8643 (mt) cc_final: 0.8249 (tt) REVERT: W 375 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7273 (mt-10) REVERT: W 386 LEU cc_start: 0.8534 (tp) cc_final: 0.8275 (tt) REVERT: W 390 THR cc_start: 0.8370 (m) cc_final: 0.8107 (p) REVERT: W 393 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7763 (mt-10) REVERT: W 414 LYS cc_start: 0.8774 (mttt) cc_final: 0.8435 (mmtt) REVERT: W 430 PHE cc_start: 0.7577 (m-80) cc_final: 0.7202 (m-10) REVERT: W 441 GLN cc_start: 0.8500 (mm-40) cc_final: 0.8263 (mt0) REVERT: W 442 GLU cc_start: 0.8519 (mt-10) cc_final: 0.8273 (mt-10) REVERT: W 444 GLU cc_start: 0.8034 (tp30) cc_final: 0.7683 (mm-30) REVERT: W 446 GLN cc_start: 0.8612 (mt0) cc_final: 0.8308 (mt0) REVERT: X 31 LYS cc_start: 0.8346 (mmtm) cc_final: 0.8117 (mmtt) REVERT: X 33 LEU cc_start: 0.8662 (mt) cc_final: 0.8269 (mm) REVERT: X 49 VAL cc_start: 0.8039 (t) cc_final: 0.7660 (p) REVERT: X 88 LEU cc_start: 0.8706 (mt) cc_final: 0.8391 (tt) REVERT: X 95 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7962 (mm-30) REVERT: X 99 LYS cc_start: 0.7743 (pttm) cc_final: 0.7107 (ptpp) REVERT: X 106 VAL cc_start: 0.7925 (OUTLIER) cc_final: 0.7648 (p) REVERT: X 117 LYS cc_start: 0.8170 (ptpt) cc_final: 0.7926 (ptpt) REVERT: X 123 GLU cc_start: 0.8254 (pt0) cc_final: 0.7396 (pp20) REVERT: X 125 PHE cc_start: 0.7850 (m-80) cc_final: 0.7526 (t80) REVERT: X 141 GLU cc_start: 0.7585 (pm20) cc_final: 0.6757 (pm20) REVERT: X 171 LYS cc_start: 0.8346 (ptmt) cc_final: 0.8004 (ptmt) REVERT: X 188 SER cc_start: 0.8169 (m) cc_final: 0.7827 (p) REVERT: X 189 ILE cc_start: 0.9238 (mm) cc_final: 0.8923 (mm) REVERT: X 191 ARG cc_start: 0.7196 (ttp-110) cc_final: 0.6775 (ttp-110) REVERT: X 198 ASP cc_start: 0.7103 (m-30) cc_final: 0.5090 (m-30) REVERT: X 201 TYR cc_start: 0.7270 (t80) cc_final: 0.6897 (t80) REVERT: X 211 ARG cc_start: 0.7789 (ttt-90) cc_final: 0.7382 (ptm160) REVERT: X 212 VAL cc_start: 0.8569 (t) cc_final: 0.8367 (m) REVERT: X 239 LYS cc_start: 0.8257 (ptpt) cc_final: 0.7935 (ptpp) REVERT: X 245 GLN cc_start: 0.7758 (tp40) cc_final: 0.7489 (tp40) REVERT: X 251 ASP cc_start: 0.7822 (m-30) cc_final: 0.7424 (m-30) REVERT: X 274 LYS cc_start: 0.7807 (tmmt) cc_final: 0.7562 (ttmt) REVERT: X 277 LYS cc_start: 0.8553 (ttmm) cc_final: 0.8175 (mtmt) REVERT: X 282 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6733 (tp30) REVERT: X 285 ARG cc_start: 0.8109 (mtt90) cc_final: 0.7640 (mtm-85) REVERT: X 286 GLN cc_start: 0.8013 (tp-100) cc_final: 0.7807 (tp-100) REVERT: X 289 ASN cc_start: 0.8309 (m-40) cc_final: 0.8062 (m-40) REVERT: X 290 LYS cc_start: 0.8361 (tppt) cc_final: 0.7868 (tppt) REVERT: X 292 VAL cc_start: 0.8834 (t) cc_final: 0.8521 (m) REVERT: X 310 ILE cc_start: 0.8577 (OUTLIER) cc_final: 0.8303 (mt) REVERT: X 311 ASP cc_start: 0.7676 (m-30) cc_final: 0.7290 (m-30) REVERT: X 328 LEU cc_start: 0.8705 (mt) cc_final: 0.8351 (mm) REVERT: X 341 ASN cc_start: 0.8630 (p0) cc_final: 0.8273 (p0) REVERT: X 344 MET cc_start: 0.7919 (mmm) cc_final: 0.7561 (mpp) REVERT: X 363 LEU cc_start: 0.8260 (tp) cc_final: 0.8049 (tp) REVERT: X 365 ASP cc_start: 0.8415 (t0) cc_final: 0.8108 (t0) REVERT: X 377 LYS cc_start: 0.8127 (ttpp) cc_final: 0.7721 (mmpt) REVERT: X 378 ASP cc_start: 0.7935 (p0) cc_final: 0.7244 (t0) REVERT: X 380 ILE cc_start: 0.8658 (mt) cc_final: 0.8415 (tt) REVERT: X 385 GLU cc_start: 0.8236 (pp20) cc_final: 0.7848 (pp20) REVERT: X 391 GLU cc_start: 0.8690 (tt0) cc_final: 0.7797 (tp30) REVERT: X 392 ARG cc_start: 0.8703 (mtm110) cc_final: 0.8409 (mpp80) REVERT: X 402 LEU cc_start: 0.8555 (tp) cc_final: 0.8302 (tt) REVERT: X 409 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7532 (mm-30) REVERT: X 414 TYR cc_start: 0.8497 (t80) cc_final: 0.8098 (t80) REVERT: X 418 LEU cc_start: 0.8845 (tp) cc_final: 0.8531 (mp) REVERT: X 424 ILE cc_start: 0.8933 (mm) cc_final: 0.8710 (mm) REVERT: X 443 LYS cc_start: 0.8382 (tmmt) cc_final: 0.8069 (ttmt) REVERT: X 448 ASP cc_start: 0.8204 (t0) cc_final: 0.7744 (t70) REVERT: X 454 LYS cc_start: 0.8384 (tmmt) cc_final: 0.7882 (tmmt) REVERT: X 458 THR cc_start: 0.8195 (m) cc_final: 0.7872 (p) REVERT: Y 59 LYS cc_start: 0.8363 (mmmt) cc_final: 0.7968 (tptp) REVERT: Y 128 LYS cc_start: 0.8334 (mtmm) cc_final: 0.7571 (ttpp) REVERT: Y 130 LYS cc_start: 0.7994 (ttmm) cc_final: 0.7784 (mtmm) REVERT: Y 136 ILE cc_start: 0.8363 (OUTLIER) cc_final: 0.8057 (tp) REVERT: Y 164 ASP cc_start: 0.8083 (m-30) cc_final: 0.7838 (m-30) REVERT: Y 166 GLU cc_start: 0.6289 (tm-30) cc_final: 0.5900 (tm-30) REVERT: Y 173 ASN cc_start: 0.7737 (p0) cc_final: 0.7468 (p0) REVERT: Y 174 LYS cc_start: 0.8553 (mmtt) cc_final: 0.8263 (mmtm) REVERT: Y 175 MET cc_start: 0.9125 (tpp) cc_final: 0.8329 (tpp) REVERT: Y 182 GLU cc_start: 0.8054 (pt0) cc_final: 0.7560 (tm-30) REVERT: Y 188 ASP cc_start: 0.7803 (m-30) cc_final: 0.7508 (m-30) REVERT: Y 213 ASP cc_start: 0.7972 (t0) cc_final: 0.7735 (t0) REVERT: Y 243 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7796 (mt-10) REVERT: Y 254 PHE cc_start: 0.7993 (p90) cc_final: 0.7667 (p90) REVERT: Y 271 ASP cc_start: 0.8142 (t0) cc_final: 0.7755 (t0) REVERT: Y 272 GLN cc_start: 0.8327 (mt0) cc_final: 0.8095 (tt0) REVERT: Y 273 ILE cc_start: 0.8574 (mt) cc_final: 0.8182 (mt) REVERT: Y 274 ASN cc_start: 0.8505 (m-40) cc_final: 0.8040 (m-40) REVERT: Y 277 VAL cc_start: 0.8330 (t) cc_final: 0.8068 (p) REVERT: Y 287 GLU cc_start: 0.7894 (pm20) cc_final: 0.6885 (pm20) REVERT: Y 300 MET cc_start: 0.8502 (mmp) cc_final: 0.8283 (mmm) REVERT: Y 310 ASN cc_start: 0.8093 (m-40) cc_final: 0.7715 (m-40) REVERT: Y 327 ARG cc_start: 0.7675 (ttm-80) cc_final: 0.7362 (ttm-80) REVERT: Y 349 ASP cc_start: 0.8129 (t0) cc_final: 0.7789 (t0) REVERT: Y 370 ILE cc_start: 0.9091 (mt) cc_final: 0.8781 (mt) REVERT: Y 374 GLU cc_start: 0.8095 (tp30) cc_final: 0.7030 (mm-30) REVERT: Y 384 LEU cc_start: 0.8938 (tp) cc_final: 0.8614 (tt) REVERT: Y 389 LYS cc_start: 0.8709 (ttpt) cc_final: 0.8169 (mmmm) REVERT: Y 393 GLU cc_start: 0.8267 (mt-10) cc_final: 0.7803 (mt-10) REVERT: Y 405 VAL cc_start: 0.8814 (m) cc_final: 0.8582 (p) REVERT: Y 407 GLN cc_start: 0.8393 (tt0) cc_final: 0.8124 (tp40) REVERT: Y 409 ILE cc_start: 0.8904 (mt) cc_final: 0.8606 (mt) REVERT: Y 411 MET cc_start: 0.8517 (mtp) cc_final: 0.8271 (mtp) REVERT: Y 412 LYS cc_start: 0.8964 (mmmt) cc_final: 0.8653 (tptm) REVERT: Y 420 VAL cc_start: 0.8822 (OUTLIER) cc_final: 0.8339 (m) REVERT: Y 424 LYS cc_start: 0.8435 (mtmm) cc_final: 0.8125 (mtmm) REVERT: Y 441 GLN cc_start: 0.8366 (mm110) cc_final: 0.8000 (mt0) REVERT: Y 444 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7283 (mm-30) REVERT: Y 456 ILE cc_start: 0.8788 (mt) cc_final: 0.8259 (mt) REVERT: Z 297 ARG cc_start: 0.8263 (tpp80) cc_final: 0.7980 (tpp80) REVERT: Z 310 ARG cc_start: 0.7861 (mtt-85) cc_final: 0.6998 (mmm-85) outliers start: 111 outliers final: 56 residues processed: 1246 average time/residue: 0.5011 time to fit residues: 948.3729 Evaluate side-chains 1190 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1119 time to evaluate : 3.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1160 LYS Chi-restraints excluded: chain Q residue 1189 SER Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 277 VAL Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain T residue 52 ILE Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 230 VAL Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 304 ILE Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 45 VAL Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain V residue 27 HIS Chi-restraints excluded: chain V residue 28 THR Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 395 VAL Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 134 GLU Chi-restraints excluded: chain W residue 164 ASP Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 382 ASP Chi-restraints excluded: chain W residue 387 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 310 ILE Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 417 GLN Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 167 THR Chi-restraints excluded: chain Y residue 234 THR Chi-restraints excluded: chain Y residue 236 VAL Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 420 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 182 optimal weight: 0.8980 chunk 102 optimal weight: 0.0370 chunk 273 optimal weight: 2.9990 chunk 223 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 chunk 329 optimal weight: 0.7980 chunk 355 optimal weight: 0.9980 chunk 293 optimal weight: 0.0470 chunk 326 optimal weight: 0.9990 chunk 112 optimal weight: 0.8980 chunk 264 optimal weight: 4.9990 overall best weight: 0.5356 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** R 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN T 271 GLN T 289 ASN U 119 GLN U 401 ASN V 190 GLN V 263 GLN V 341 ASN W 63 ASN W 90 GLN W 144 GLN W 155 GLN W 299 HIS W 373 GLN W 443 ASN ** X 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 165 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7770 moved from start: 0.2760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 29139 Z= 0.175 Angle : 0.598 16.410 39425 Z= 0.292 Chirality : 0.043 0.192 4626 Planarity : 0.004 0.083 5049 Dihedral : 7.795 163.529 4012 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 3.77 % Allowed : 25.06 % Favored : 71.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.14), residues: 3626 helix: 0.50 (0.13), residues: 1517 sheet: 0.13 (0.21), residues: 602 loop : -0.72 (0.16), residues: 1507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP Q1361 HIS 0.004 0.001 HIS X 165 PHE 0.018 0.001 PHE X 102 TYR 0.022 0.001 TYR R 734 ARG 0.013 0.000 ARG Y 69 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1275 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1156 time to evaluate : 3.625 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 1005 MET cc_start: 0.6694 (mmp) cc_final: 0.6016 (mmp) REVERT: Q 1023 ASP cc_start: 0.7467 (t0) cc_final: 0.6883 (t0) REVERT: Q 1027 SER cc_start: 0.8717 (m) cc_final: 0.8178 (p) REVERT: Q 1102 VAL cc_start: 0.8164 (OUTLIER) cc_final: 0.7892 (m) REVERT: Q 1112 LYS cc_start: 0.8902 (mttp) cc_final: 0.8182 (ttmm) REVERT: Q 1127 PHE cc_start: 0.8631 (t80) cc_final: 0.8341 (t80) REVERT: Q 1134 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7913 (mm-30) REVERT: Q 1148 LEU cc_start: 0.8346 (tt) cc_final: 0.7644 (mp) REVERT: Q 1150 LYS cc_start: 0.8510 (tttm) cc_final: 0.7728 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7105 (OUTLIER) cc_final: 0.6724 (mp0) REVERT: Q 1173 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7364 (mt-10) REVERT: Q 1186 VAL cc_start: 0.8826 (p) cc_final: 0.8485 (t) REVERT: Q 1195 LYS cc_start: 0.7993 (tppt) cc_final: 0.7131 (tppt) REVERT: Q 1208 ARG cc_start: 0.8623 (ttm170) cc_final: 0.7951 (mtp85) REVERT: Q 1222 GLU cc_start: 0.7883 (tm-30) cc_final: 0.7431 (tm-30) REVERT: Q 1230 THR cc_start: 0.8619 (m) cc_final: 0.8256 (p) REVERT: Q 1231 ASN cc_start: 0.8565 (t0) cc_final: 0.8324 (m-40) REVERT: Q 1239 ASP cc_start: 0.8377 (t70) cc_final: 0.8134 (t70) REVERT: Q 1241 LEU cc_start: 0.9032 (tp) cc_final: 0.8760 (tp) REVERT: Q 1242 ILE cc_start: 0.9027 (mt) cc_final: 0.8669 (tt) REVERT: Q 1248 ASP cc_start: 0.6859 (t70) cc_final: 0.6386 (t0) REVERT: Q 1252 ILE cc_start: 0.8415 (mm) cc_final: 0.7936 (mt) REVERT: Q 1256 ASN cc_start: 0.8288 (m-40) cc_final: 0.7966 (m-40) REVERT: Q 1261 LYS cc_start: 0.8525 (mttt) cc_final: 0.8130 (mtmm) REVERT: Q 1267 ASP cc_start: 0.8517 (m-30) cc_final: 0.8097 (m-30) REVERT: Q 1276 GLU cc_start: 0.8168 (tp30) cc_final: 0.7880 (tp30) REVERT: Q 1280 LYS cc_start: 0.8373 (pttm) cc_final: 0.7918 (pttt) REVERT: Q 1293 ARG cc_start: 0.7430 (mmm-85) cc_final: 0.6772 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8006 (mt) cc_final: 0.7311 (tp) REVERT: Q 1302 ARG cc_start: 0.7959 (ttt180) cc_final: 0.7405 (mtp85) REVERT: Q 1305 ASP cc_start: 0.8750 (m-30) cc_final: 0.8295 (m-30) REVERT: Q 1331 MET cc_start: 0.7867 (tpp) cc_final: 0.7595 (tpp) REVERT: Q 1334 TYR cc_start: 0.7863 (p90) cc_final: 0.7317 (p90) REVERT: Q 1337 TYR cc_start: 0.7170 (t80) cc_final: 0.6960 (t80) REVERT: Q 1430 GLU cc_start: 0.7076 (pp20) cc_final: 0.6541 (mp0) REVERT: R 17 ASP cc_start: 0.7362 (m-30) cc_final: 0.6950 (m-30) REVERT: R 29 ASP cc_start: 0.7257 (p0) cc_final: 0.6752 (m-30) REVERT: R 55 ASN cc_start: 0.8563 (p0) cc_final: 0.8248 (p0) REVERT: R 182 LYS cc_start: 0.8917 (mmmm) cc_final: 0.8558 (mmmm) REVERT: R 183 THR cc_start: 0.7449 (m) cc_final: 0.7238 (m) REVERT: R 193 ASP cc_start: 0.7238 (m-30) cc_final: 0.6820 (m-30) REVERT: R 208 ASP cc_start: 0.8064 (t0) cc_final: 0.7813 (t0) REVERT: R 211 ARG cc_start: 0.7499 (ttp-110) cc_final: 0.6752 (ttp80) REVERT: R 218 GLN cc_start: 0.8078 (mp10) cc_final: 0.7675 (mp10) REVERT: R 230 LYS cc_start: 0.8637 (tttt) cc_final: 0.8128 (tttt) REVERT: R 244 GLU cc_start: 0.7655 (OUTLIER) cc_final: 0.7288 (mp0) REVERT: R 246 MET cc_start: 0.8471 (ttp) cc_final: 0.8165 (ttp) REVERT: R 252 TYR cc_start: 0.8013 (p90) cc_final: 0.7759 (p90) REVERT: R 260 ASP cc_start: 0.7615 (m-30) cc_final: 0.7414 (p0) REVERT: R 592 HIS cc_start: 0.8211 (t-90) cc_final: 0.7127 (t-90) REVERT: R 612 MET cc_start: 0.7791 (tpp) cc_final: 0.7431 (tpp) REVERT: R 613 HIS cc_start: 0.6148 (OUTLIER) cc_final: 0.5452 (t-170) REVERT: R 627 GLN cc_start: 0.8177 (pt0) cc_final: 0.7938 (pt0) REVERT: R 643 GLU cc_start: 0.7888 (mm-30) cc_final: 0.6896 (mm-30) REVERT: R 647 LEU cc_start: 0.8135 (mp) cc_final: 0.7811 (mp) REVERT: R 648 LYS cc_start: 0.8209 (mttp) cc_final: 0.7924 (mtpp) REVERT: R 661 SER cc_start: 0.8645 (m) cc_final: 0.8228 (p) REVERT: R 664 MET cc_start: 0.8535 (mtm) cc_final: 0.8045 (mtp) REVERT: R 681 LYS cc_start: 0.8912 (tptt) cc_final: 0.8500 (tptt) REVERT: R 699 THR cc_start: 0.7858 (OUTLIER) cc_final: 0.7548 (p) REVERT: R 717 LEU cc_start: 0.8548 (tp) cc_final: 0.8298 (mm) REVERT: R 721 GLU cc_start: 0.8382 (tm-30) cc_final: 0.7858 (tp30) REVERT: R 724 TYR cc_start: 0.8649 (t80) cc_final: 0.7859 (t80) REVERT: R 728 VAL cc_start: 0.8894 (t) cc_final: 0.8642 (m) REVERT: R 729 ILE cc_start: 0.6518 (OUTLIER) cc_final: 0.5760 (tp) REVERT: R 733 GLU cc_start: 0.8522 (mt-10) cc_final: 0.7896 (mt-10) REVERT: S 65 GLN cc_start: 0.7668 (tp-100) cc_final: 0.7277 (tp-100) REVERT: S 100 TYR cc_start: 0.7489 (t80) cc_final: 0.7194 (t80) REVERT: S 122 LYS cc_start: 0.8285 (mmmm) cc_final: 0.8010 (mtpp) REVERT: S 140 TYR cc_start: 0.8511 (t80) cc_final: 0.8018 (t80) REVERT: S 145 LYS cc_start: 0.8555 (tppp) cc_final: 0.8119 (tppp) REVERT: T 95 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8082 (mm-30) REVERT: T 108 SER cc_start: 0.8571 (m) cc_final: 0.8367 (m) REVERT: T 134 LYS cc_start: 0.8201 (mmmt) cc_final: 0.7926 (mmmt) REVERT: T 165 HIS cc_start: 0.7688 (p-80) cc_final: 0.7447 (p-80) REVERT: T 177 LYS cc_start: 0.8255 (tttt) cc_final: 0.7731 (mtpp) REVERT: T 178 THR cc_start: 0.8826 (m) cc_final: 0.8556 (t) REVERT: T 193 LYS cc_start: 0.8278 (mmmt) cc_final: 0.7885 (mmmt) REVERT: T 224 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8340 (tp) REVERT: T 229 TYR cc_start: 0.8649 (m-80) cc_final: 0.7968 (m-80) REVERT: T 240 LYS cc_start: 0.8240 (ttmt) cc_final: 0.7980 (ttmt) REVERT: T 269 MET cc_start: 0.7230 (mtt) cc_final: 0.7003 (mtt) REVERT: T 279 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7257 (pt0) REVERT: T 294 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8517 (ttpp) REVERT: T 295 TYR cc_start: 0.8525 (m-80) cc_final: 0.7984 (m-80) REVERT: T 315 MET cc_start: 0.8433 (mtp) cc_final: 0.8224 (mtp) REVERT: T 331 ASN cc_start: 0.8195 (OUTLIER) cc_final: 0.7907 (p0) REVERT: T 381 ARG cc_start: 0.8444 (ttt-90) cc_final: 0.8098 (ttm-80) REVERT: T 382 THR cc_start: 0.8434 (p) cc_final: 0.8095 (m) REVERT: T 385 GLU cc_start: 0.8239 (pt0) cc_final: 0.7530 (pp20) REVERT: T 391 GLU cc_start: 0.8230 (tp30) cc_final: 0.7840 (mm-30) REVERT: T 395 VAL cc_start: 0.8084 (t) cc_final: 0.7784 (p) REVERT: T 401 ASP cc_start: 0.8326 (m-30) cc_final: 0.7457 (m-30) REVERT: T 417 GLN cc_start: 0.7864 (mt0) cc_final: 0.7570 (mt0) REVERT: T 431 ARG cc_start: 0.7648 (mtm180) cc_final: 0.6902 (mtm180) REVERT: T 438 ASP cc_start: 0.8183 (m-30) cc_final: 0.7591 (m-30) REVERT: U 26 ILE cc_start: 0.8305 (mt) cc_final: 0.8045 (mm) REVERT: U 29 LEU cc_start: 0.7806 (OUTLIER) cc_final: 0.7435 (mp) REVERT: U 38 ARG cc_start: 0.7837 (mtt90) cc_final: 0.7386 (mpt180) REVERT: U 42 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7402 (mt-10) REVERT: U 86 MET cc_start: 0.7996 (mmm) cc_final: 0.7365 (mmm) REVERT: U 94 LYS cc_start: 0.8686 (tppt) cc_final: 0.8178 (tptp) REVERT: U 110 GLU cc_start: 0.7801 (pp20) cc_final: 0.7435 (pp20) REVERT: U 128 LYS cc_start: 0.8688 (ttpt) cc_final: 0.8476 (ttmt) REVERT: U 139 GLU cc_start: 0.7441 (tp30) cc_final: 0.6727 (tp30) REVERT: U 161 LYS cc_start: 0.8547 (ptmm) cc_final: 0.8021 (ptmm) REVERT: U 164 ASP cc_start: 0.7855 (t70) cc_final: 0.7515 (t70) REVERT: U 176 ILE cc_start: 0.8268 (mt) cc_final: 0.7996 (mm) REVERT: U 180 THR cc_start: 0.8494 (m) cc_final: 0.8254 (p) REVERT: U 193 ASP cc_start: 0.7921 (t0) cc_final: 0.7471 (t0) REVERT: U 194 LYS cc_start: 0.8362 (ttpt) cc_final: 0.8157 (ttpp) REVERT: U 198 LYS cc_start: 0.8523 (tttm) cc_final: 0.8146 (tttm) REVERT: U 199 ILE cc_start: 0.7891 (mp) cc_final: 0.7653 (mt) REVERT: U 221 PHE cc_start: 0.7194 (m-80) cc_final: 0.6657 (m-80) REVERT: U 238 THR cc_start: 0.8424 (m) cc_final: 0.8144 (t) REVERT: U 254 PHE cc_start: 0.8186 (p90) cc_final: 0.7804 (p90) REVERT: U 258 PHE cc_start: 0.8639 (m-80) cc_final: 0.8203 (m-80) REVERT: U 272 GLN cc_start: 0.7869 (tp40) cc_final: 0.7361 (tp40) REVERT: U 276 LYS cc_start: 0.8891 (tptt) cc_final: 0.8404 (tptm) REVERT: U 287 GLU cc_start: 0.8331 (tp30) cc_final: 0.8126 (tt0) REVERT: U 313 LEU cc_start: 0.8725 (mt) cc_final: 0.8436 (mp) REVERT: U 321 VAL cc_start: 0.8762 (t) cc_final: 0.8432 (p) REVERT: U 338 LYS cc_start: 0.8773 (mttt) cc_final: 0.8378 (mtpp) REVERT: U 339 SER cc_start: 0.8877 (m) cc_final: 0.8497 (t) REVERT: U 349 ASP cc_start: 0.8559 (t0) cc_final: 0.8185 (m-30) REVERT: U 362 GLN cc_start: 0.7784 (tt0) cc_final: 0.7481 (tp-100) REVERT: U 365 LYS cc_start: 0.8803 (ttpt) cc_final: 0.8473 (ttmt) REVERT: U 374 GLU cc_start: 0.7745 (tt0) cc_final: 0.7457 (mm-30) REVERT: U 376 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7729 (mm-30) REVERT: U 389 LYS cc_start: 0.8852 (mmmt) cc_final: 0.8635 (mmmt) REVERT: U 399 SER cc_start: 0.8135 (m) cc_final: 0.7725 (p) REVERT: U 400 SER cc_start: 0.8198 (t) cc_final: 0.7777 (m) REVERT: U 404 SER cc_start: 0.8872 (t) cc_final: 0.8600 (m) REVERT: U 411 MET cc_start: 0.6959 (OUTLIER) cc_final: 0.6647 (mpt) REVERT: U 438 LYS cc_start: 0.8386 (mtpp) cc_final: 0.8177 (mtpp) REVERT: U 444 GLU cc_start: 0.7794 (tp30) cc_final: 0.7222 (tp30) REVERT: V 30 ILE cc_start: 0.8424 (mt) cc_final: 0.7875 (mt) REVERT: V 31 LYS cc_start: 0.8047 (mmpt) cc_final: 0.7597 (mmtt) REVERT: V 37 GLU cc_start: 0.7736 (pm20) cc_final: 0.7111 (mp0) REVERT: V 52 ILE cc_start: 0.8447 (mp) cc_final: 0.8055 (mm) REVERT: V 95 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7307 (mt-10) REVERT: V 99 LYS cc_start: 0.8370 (mtpt) cc_final: 0.7955 (mtpp) REVERT: V 109 GLU cc_start: 0.8265 (mt-10) cc_final: 0.8047 (tt0) REVERT: V 114 GLU cc_start: 0.7852 (mt-10) cc_final: 0.6845 (mt-10) REVERT: V 132 ARG cc_start: 0.8063 (tpp80) cc_final: 0.7859 (tpp80) REVERT: V 144 VAL cc_start: 0.8283 (t) cc_final: 0.7947 (m) REVERT: V 148 THR cc_start: 0.8529 (t) cc_final: 0.8177 (p) REVERT: V 167 ILE cc_start: 0.8489 (mt) cc_final: 0.8226 (mp) REVERT: V 187 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7450 (mt-10) REVERT: V 192 GLU cc_start: 0.7011 (tp30) cc_final: 0.6784 (tp30) REVERT: V 203 GLU cc_start: 0.7570 (tt0) cc_final: 0.7134 (tt0) REVERT: V 218 TYR cc_start: 0.8507 (m-80) cc_final: 0.8073 (m-80) REVERT: V 222 PHE cc_start: 0.7980 (m-80) cc_final: 0.7620 (m-10) REVERT: V 253 ASP cc_start: 0.7301 (m-30) cc_final: 0.7069 (m-30) REVERT: V 254 VAL cc_start: 0.8669 (t) cc_final: 0.8387 (m) REVERT: V 264 ASP cc_start: 0.8372 (p0) cc_final: 0.8115 (p0) REVERT: V 268 MET cc_start: 0.8244 (mmm) cc_final: 0.7878 (mmm) REVERT: V 274 LYS cc_start: 0.8525 (tttp) cc_final: 0.8187 (tttp) REVERT: V 286 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7799 (mm-40) REVERT: V 294 LYS cc_start: 0.8557 (tppt) cc_final: 0.8335 (tppt) REVERT: V 318 ILE cc_start: 0.8526 (tp) cc_final: 0.8237 (tt) REVERT: V 325 ASN cc_start: 0.8283 (t0) cc_final: 0.7819 (t0) REVERT: V 326 LYS cc_start: 0.8455 (tmmt) cc_final: 0.8235 (tttt) REVERT: V 329 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7328 (mm-30) REVERT: V 344 MET cc_start: 0.8640 (mmt) cc_final: 0.8310 (mmm) REVERT: V 379 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8230 (mt-10) REVERT: V 403 LEU cc_start: 0.8643 (mt) cc_final: 0.8290 (mm) REVERT: V 418 LEU cc_start: 0.8847 (tp) cc_final: 0.8397 (tt) REVERT: V 432 LYS cc_start: 0.7469 (tptt) cc_final: 0.7230 (tptt) REVERT: V 440 ASN cc_start: 0.7894 (m-40) cc_final: 0.7562 (m-40) REVERT: V 450 LYS cc_start: 0.7546 (mtmt) cc_final: 0.6906 (mttm) REVERT: V 453 THR cc_start: 0.8516 (m) cc_final: 0.8154 (p) REVERT: V 454 LYS cc_start: 0.8699 (mptt) cc_final: 0.8222 (mmtt) REVERT: W 42 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7382 (mt-10) REVERT: W 86 MET cc_start: 0.7272 (mmm) cc_final: 0.6961 (mmm) REVERT: W 109 LEU cc_start: 0.8578 (mt) cc_final: 0.8287 (mt) REVERT: W 113 LYS cc_start: 0.8502 (mttp) cc_final: 0.8259 (mttp) REVERT: W 146 ASP cc_start: 0.7776 (m-30) cc_final: 0.7456 (m-30) REVERT: W 154 LYS cc_start: 0.8299 (mtmm) cc_final: 0.8084 (mtpt) REVERT: W 157 LYS cc_start: 0.8433 (mttm) cc_final: 0.8121 (mttp) REVERT: W 159 THR cc_start: 0.8233 (m) cc_final: 0.7860 (p) REVERT: W 164 ASP cc_start: 0.8582 (OUTLIER) cc_final: 0.8185 (t0) REVERT: W 191 SER cc_start: 0.8202 (t) cc_final: 0.7690 (p) REVERT: W 192 ILE cc_start: 0.8110 (mt) cc_final: 0.7655 (tp) REVERT: W 229 LEU cc_start: 0.8716 (tp) cc_final: 0.8514 (tp) REVERT: W 231 LYS cc_start: 0.8281 (mttm) cc_final: 0.8023 (mmmm) REVERT: W 233 LYS cc_start: 0.8467 (pttm) cc_final: 0.8262 (pttt) REVERT: W 246 VAL cc_start: 0.8610 (t) cc_final: 0.8272 (m) REVERT: W 264 GLU cc_start: 0.7582 (mt-10) cc_final: 0.6301 (mt-10) REVERT: W 267 SER cc_start: 0.8523 (p) cc_final: 0.8036 (m) REVERT: W 268 GLU cc_start: 0.8073 (mp0) cc_final: 0.7528 (mp0) REVERT: W 271 ASP cc_start: 0.7721 (m-30) cc_final: 0.7325 (m-30) REVERT: W 275 THR cc_start: 0.8622 (t) cc_final: 0.8376 (p) REVERT: W 281 LYS cc_start: 0.8832 (tttm) cc_final: 0.8347 (tppt) REVERT: W 302 ASP cc_start: 0.8360 (t0) cc_final: 0.8080 (t0) REVERT: W 310 ASN cc_start: 0.7934 (m-40) cc_final: 0.7553 (m-40) REVERT: W 317 PHE cc_start: 0.8294 (m-80) cc_final: 0.8070 (m-10) REVERT: W 326 ASN cc_start: 0.8541 (p0) cc_final: 0.8275 (p0) REVERT: W 339 SER cc_start: 0.8296 (m) cc_final: 0.7889 (t) REVERT: W 346 ASP cc_start: 0.8598 (OUTLIER) cc_final: 0.8354 (m-30) REVERT: W 365 LYS cc_start: 0.9062 (tmmt) cc_final: 0.8812 (tmmt) REVERT: W 375 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7426 (mt-10) REVERT: W 386 LEU cc_start: 0.8477 (tp) cc_final: 0.7993 (tt) REVERT: W 389 LYS cc_start: 0.8627 (tppt) cc_final: 0.7609 (mttt) REVERT: W 393 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7801 (mm-30) REVERT: W 414 LYS cc_start: 0.8775 (mttt) cc_final: 0.8470 (mmtt) REVERT: W 424 LYS cc_start: 0.8627 (ptpt) cc_final: 0.8333 (ptpt) REVERT: W 438 LYS cc_start: 0.8783 (pttt) cc_final: 0.8492 (pttt) REVERT: W 440 VAL cc_start: 0.8895 (t) cc_final: 0.8417 (p) REVERT: W 441 GLN cc_start: 0.8496 (mm-40) cc_final: 0.8221 (mt0) REVERT: W 442 GLU cc_start: 0.8606 (mt-10) cc_final: 0.8296 (mt-10) REVERT: W 444 GLU cc_start: 0.8001 (tp30) cc_final: 0.7698 (mm-30) REVERT: X 33 LEU cc_start: 0.8705 (mt) cc_final: 0.8309 (mm) REVERT: X 88 LEU cc_start: 0.8711 (mt) cc_final: 0.8475 (tp) REVERT: X 95 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7963 (mm-30) REVERT: X 99 LYS cc_start: 0.7755 (pttm) cc_final: 0.7369 (ptpp) REVERT: X 125 PHE cc_start: 0.7837 (m-80) cc_final: 0.7554 (t80) REVERT: X 141 GLU cc_start: 0.7481 (pm20) cc_final: 0.6702 (pm20) REVERT: X 171 LYS cc_start: 0.8309 (ptmt) cc_final: 0.8038 (ptmt) REVERT: X 186 TYR cc_start: 0.8364 (t80) cc_final: 0.8045 (t80) REVERT: X 188 SER cc_start: 0.8288 (m) cc_final: 0.7767 (p) REVERT: X 189 ILE cc_start: 0.9142 (mm) cc_final: 0.8875 (mm) REVERT: X 190 GLN cc_start: 0.8311 (mt0) cc_final: 0.8073 (mt0) REVERT: X 191 ARG cc_start: 0.7295 (ttp-110) cc_final: 0.6778 (ttp-110) REVERT: X 192 GLU cc_start: 0.7478 (mm-30) cc_final: 0.6373 (mm-30) REVERT: X 201 TYR cc_start: 0.7307 (t80) cc_final: 0.6913 (t80) REVERT: X 211 ARG cc_start: 0.7804 (ttt-90) cc_final: 0.7428 (ttt-90) REVERT: X 212 VAL cc_start: 0.8592 (t) cc_final: 0.8311 (m) REVERT: X 228 GLU cc_start: 0.7151 (pm20) cc_final: 0.6730 (pm20) REVERT: X 239 LYS cc_start: 0.8220 (ptpt) cc_final: 0.7891 (ptpp) REVERT: X 245 GLN cc_start: 0.7746 (tp40) cc_final: 0.7392 (tp40) REVERT: X 251 ASP cc_start: 0.7808 (m-30) cc_final: 0.7360 (m-30) REVERT: X 274 LYS cc_start: 0.7793 (tmmt) cc_final: 0.7546 (ttmt) REVERT: X 277 LYS cc_start: 0.8593 (ttmm) cc_final: 0.8288 (mtmt) REVERT: X 282 GLU cc_start: 0.7325 (tm-30) cc_final: 0.6724 (tp30) REVERT: X 285 ARG cc_start: 0.8053 (mtt90) cc_final: 0.7612 (mtm-85) REVERT: X 286 GLN cc_start: 0.8002 (tp-100) cc_final: 0.7784 (tp-100) REVERT: X 290 LYS cc_start: 0.8374 (tppt) cc_final: 0.7635 (tppt) REVERT: X 310 ILE cc_start: 0.8548 (OUTLIER) cc_final: 0.8257 (mt) REVERT: X 328 LEU cc_start: 0.8715 (mt) cc_final: 0.8360 (mm) REVERT: X 329 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7466 (mm-30) REVERT: X 341 ASN cc_start: 0.8597 (p0) cc_final: 0.8234 (p0) REVERT: X 344 MET cc_start: 0.7730 (mmm) cc_final: 0.7425 (tpp) REVERT: X 365 ASP cc_start: 0.8370 (t0) cc_final: 0.8112 (t70) REVERT: X 376 ASP cc_start: 0.7899 (m-30) cc_final: 0.7686 (m-30) REVERT: X 377 LYS cc_start: 0.8151 (ttpp) cc_final: 0.7738 (tttp) REVERT: X 378 ASP cc_start: 0.7918 (p0) cc_final: 0.7361 (t70) REVERT: X 380 ILE cc_start: 0.8625 (mt) cc_final: 0.8418 (tt) REVERT: X 385 GLU cc_start: 0.8207 (pp20) cc_final: 0.7862 (pp20) REVERT: X 392 ARG cc_start: 0.8687 (mtm110) cc_final: 0.8413 (mpp80) REVERT: X 396 GLU cc_start: 0.7235 (mt-10) cc_final: 0.6996 (mt-10) REVERT: X 401 ASP cc_start: 0.8031 (m-30) cc_final: 0.7630 (m-30) REVERT: X 409 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7466 (mm-30) REVERT: X 418 LEU cc_start: 0.8869 (tp) cc_final: 0.8590 (mm) REVERT: X 425 LEU cc_start: 0.8943 (mt) cc_final: 0.8679 (mm) REVERT: X 443 LYS cc_start: 0.8380 (tmmt) cc_final: 0.8032 (ttmm) REVERT: X 448 ASP cc_start: 0.8176 (t0) cc_final: 0.7817 (t0) REVERT: X 454 LYS cc_start: 0.8369 (tmmt) cc_final: 0.7278 (tmmt) REVERT: X 457 GLU cc_start: 0.7728 (pp20) cc_final: 0.7436 (pp20) REVERT: X 458 THR cc_start: 0.8195 (m) cc_final: 0.7504 (p) REVERT: Y 59 LYS cc_start: 0.8350 (mmmt) cc_final: 0.8044 (tptp) REVERT: Y 66 ILE cc_start: 0.8764 (mp) cc_final: 0.8440 (mp) REVERT: Y 136 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8139 (tp) REVERT: Y 164 ASP cc_start: 0.8052 (m-30) cc_final: 0.7817 (m-30) REVERT: Y 174 LYS cc_start: 0.8586 (mmtt) cc_final: 0.7970 (mtmm) REVERT: Y 175 MET cc_start: 0.9119 (tpp) cc_final: 0.8268 (tpp) REVERT: Y 182 GLU cc_start: 0.8011 (pt0) cc_final: 0.7572 (tm-30) REVERT: Y 201 LYS cc_start: 0.8529 (tttm) cc_final: 0.8297 (ttpp) REVERT: Y 208 ARG cc_start: 0.7912 (mmm-85) cc_final: 0.7498 (mmm-85) REVERT: Y 237 HIS cc_start: 0.7622 (m170) cc_final: 0.7316 (m170) REVERT: Y 254 PHE cc_start: 0.7941 (p90) cc_final: 0.7648 (p90) REVERT: Y 271 ASP cc_start: 0.8143 (t0) cc_final: 0.7764 (t0) REVERT: Y 272 GLN cc_start: 0.8304 (mt0) cc_final: 0.8096 (tt0) REVERT: Y 273 ILE cc_start: 0.8544 (mt) cc_final: 0.8283 (tt) REVERT: Y 274 ASN cc_start: 0.8519 (m-40) cc_final: 0.7844 (m-40) REVERT: Y 277 VAL cc_start: 0.8311 (t) cc_final: 0.8038 (p) REVERT: Y 287 GLU cc_start: 0.7845 (pm20) cc_final: 0.7627 (pm20) REVERT: Y 310 ASN cc_start: 0.8293 (m-40) cc_final: 0.7653 (m-40) REVERT: Y 349 ASP cc_start: 0.8102 (t0) cc_final: 0.7772 (t0) REVERT: Y 370 ILE cc_start: 0.9071 (mt) cc_final: 0.8837 (mt) REVERT: Y 384 LEU cc_start: 0.8916 (tp) cc_final: 0.8598 (tt) REVERT: Y 389 LYS cc_start: 0.8733 (ttpt) cc_final: 0.8262 (mmmm) REVERT: Y 393 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7832 (mt-10) REVERT: Y 405 VAL cc_start: 0.8821 (m) cc_final: 0.8577 (p) REVERT: Y 407 GLN cc_start: 0.8447 (tt0) cc_final: 0.8144 (tp40) REVERT: Y 411 MET cc_start: 0.8489 (mtp) cc_final: 0.8235 (mtp) REVERT: Y 412 LYS cc_start: 0.8942 (mmmt) cc_final: 0.8662 (tptm) REVERT: Y 424 LYS cc_start: 0.8417 (mtmm) cc_final: 0.8127 (mtmm) REVERT: Y 441 GLN cc_start: 0.8350 (mm110) cc_final: 0.8008 (mt0) REVERT: Y 444 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7296 (mm-30) REVERT: Y 456 ILE cc_start: 0.8769 (mt) cc_final: 0.8234 (mt) REVERT: Z 310 ARG cc_start: 0.7825 (mtt-85) cc_final: 0.6945 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7558 (ttm110) cc_final: 0.7169 (ttm110) outliers start: 119 outliers final: 68 residues processed: 1208 average time/residue: 0.4900 time to fit residues: 898.1691 Evaluate side-chains 1188 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 1105 time to evaluate : 3.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 1102 VAL Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1281 ASN Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 200 VAL Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 613 HIS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 630 MET Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 677 VAL Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 142 LEU Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 224 LEU Chi-restraints excluded: chain T residue 230 VAL Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 271 GLN Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 395 VAL Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain W residue 44 MET Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 133 THR Chi-restraints excluded: chain W residue 164 ASP Chi-restraints excluded: chain W residue 346 ASP Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 387 LEU Chi-restraints excluded: chain W residue 395 SER Chi-restraints excluded: chain W residue 429 LEU Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 230 VAL Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 304 ILE Chi-restraints excluded: chain X residue 310 ILE Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 71 VAL Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 167 THR Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 445 SER Chi-restraints excluded: chain Y residue 449 ASP Chi-restraints excluded: chain Z residue 302 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 325 optimal weight: 2.9990 chunk 247 optimal weight: 0.0670 chunk 170 optimal weight: 0.8980 chunk 36 optimal weight: 4.9990 chunk 157 optimal weight: 2.9990 chunk 221 optimal weight: 1.9990 chunk 330 optimal weight: 1.9990 chunk 349 optimal weight: 0.6980 chunk 172 optimal weight: 2.9990 chunk 313 optimal weight: 0.9980 chunk 94 optimal weight: 0.9990 overall best weight: 0.7320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 613 HIS T 27 HIS T 29 HIS T 124 ASN ** T 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 289 ASN T 394 GLN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 271 GLN V 341 ASN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 GLN W 373 GLN ** X 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 165 HIS Y 63 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.3149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 29139 Z= 0.202 Angle : 0.599 16.758 39425 Z= 0.294 Chirality : 0.043 0.176 4626 Planarity : 0.004 0.072 5049 Dihedral : 7.582 162.432 4012 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.20 % Favored : 96.80 % Rotamer: Outliers : 4.56 % Allowed : 25.13 % Favored : 70.32 % 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: 0.07 (0.14), residues: 3626 helix: 0.75 (0.14), residues: 1515 sheet: 0.12 (0.20), residues: 603 loop : -0.61 (0.16), residues: 1508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP Q1361 HIS 0.004 0.001 HIS R 745 PHE 0.025 0.001 PHE X 102 TYR 0.023 0.002 TYR R 734 ARG 0.008 0.000 ARG X 258 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1277 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1133 time to evaluate : 3.649 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: 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: 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: Q 1005 MET cc_start: 0.6750 (mmp) cc_final: 0.6058 (mmp) REVERT: Q 1023 ASP cc_start: 0.7498 (t0) cc_final: 0.6941 (t0) REVERT: Q 1027 SER cc_start: 0.8695 (m) cc_final: 0.8139 (p) REVERT: Q 1102 VAL cc_start: 0.8184 (OUTLIER) cc_final: 0.7934 (m) REVERT: Q 1112 LYS cc_start: 0.8900 (mttp) cc_final: 0.8242 (ttmm) REVERT: Q 1127 PHE cc_start: 0.8641 (t80) cc_final: 0.8411 (t80) REVERT: Q 1148 LEU cc_start: 0.8456 (tt) cc_final: 0.7743 (mp) REVERT: Q 1150 LYS cc_start: 0.8541 (tttm) cc_final: 0.7712 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6783 (mp0) REVERT: Q 1173 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7117 (mp0) REVERT: Q 1179 ARG cc_start: 0.6648 (tpp80) cc_final: 0.6394 (tpp80) REVERT: Q 1186 VAL cc_start: 0.8871 (p) cc_final: 0.8550 (t) REVERT: Q 1195 LYS cc_start: 0.8000 (tppt) cc_final: 0.7146 (tppt) REVERT: Q 1208 ARG cc_start: 0.8646 (ttm170) cc_final: 0.7946 (mtp85) REVERT: Q 1230 THR cc_start: 0.8598 (m) cc_final: 0.8236 (p) REVERT: Q 1231 ASN cc_start: 0.8563 (t0) cc_final: 0.8242 (t0) REVERT: Q 1239 ASP cc_start: 0.8391 (t70) cc_final: 0.8160 (t70) REVERT: Q 1241 LEU cc_start: 0.9077 (tp) cc_final: 0.8782 (tp) REVERT: Q 1242 ILE cc_start: 0.8979 (mt) cc_final: 0.8705 (tp) REVERT: Q 1248 ASP cc_start: 0.7044 (t70) cc_final: 0.6481 (t0) REVERT: Q 1256 ASN cc_start: 0.8350 (m-40) cc_final: 0.8051 (m-40) REVERT: Q 1261 LYS cc_start: 0.8566 (mttt) cc_final: 0.8224 (mtmm) REVERT: Q 1267 ASP cc_start: 0.8512 (m-30) cc_final: 0.8093 (m-30) REVERT: Q 1276 GLU cc_start: 0.8190 (tp30) cc_final: 0.7908 (tp30) REVERT: Q 1280 LYS cc_start: 0.8414 (pttm) cc_final: 0.7987 (pttt) REVERT: Q 1293 ARG cc_start: 0.7432 (mmm-85) cc_final: 0.6792 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8045 (mt) cc_final: 0.7507 (mm) REVERT: Q 1302 ARG cc_start: 0.8015 (ttt180) cc_final: 0.7523 (mtp-110) REVERT: Q 1305 ASP cc_start: 0.8762 (m-30) cc_final: 0.8509 (m-30) REVERT: Q 1314 GLU cc_start: 0.4308 (OUTLIER) cc_final: 0.2745 (mm-30) REVERT: Q 1331 MET cc_start: 0.7854 (tpp) cc_final: 0.7332 (tpp) REVERT: Q 1334 TYR cc_start: 0.7813 (p90) cc_final: 0.7045 (p90) REVERT: Q 1335 LEU cc_start: 0.8129 (OUTLIER) cc_final: 0.7731 (mp) REVERT: Q 1337 TYR cc_start: 0.7204 (t80) cc_final: 0.6971 (t80) REVERT: R 17 ASP cc_start: 0.7442 (m-30) cc_final: 0.7023 (m-30) REVERT: R 55 ASN cc_start: 0.8547 (p0) cc_final: 0.8252 (p0) REVERT: R 154 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7975 (mm) REVERT: R 182 LYS cc_start: 0.8975 (mmmm) cc_final: 0.8609 (mmmm) REVERT: R 183 THR cc_start: 0.7480 (m) cc_final: 0.7270 (m) REVERT: R 211 ARG cc_start: 0.7489 (ttp-110) cc_final: 0.7281 (ttp-110) REVERT: R 214 TRP cc_start: 0.7096 (t-100) cc_final: 0.6292 (t-100) REVERT: R 218 GLN cc_start: 0.8106 (mp10) cc_final: 0.7630 (mp10) REVERT: R 230 LYS cc_start: 0.8633 (tttt) cc_final: 0.8027 (tttt) REVERT: R 231 TYR cc_start: 0.8218 (m-80) cc_final: 0.8013 (m-80) REVERT: R 244 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7150 (mp0) REVERT: R 246 MET cc_start: 0.8471 (ttp) cc_final: 0.8064 (ttp) REVERT: R 251 CYS cc_start: 0.7320 (OUTLIER) cc_final: 0.6498 (m) REVERT: R 260 ASP cc_start: 0.7717 (m-30) cc_final: 0.7472 (p0) REVERT: R 270 LEU cc_start: 0.9059 (mm) cc_final: 0.8847 (pp) REVERT: R 592 HIS cc_start: 0.8157 (t-90) cc_final: 0.7042 (t-90) REVERT: R 612 MET cc_start: 0.7763 (tpp) cc_final: 0.7379 (tpp) REVERT: R 613 HIS cc_start: 0.6192 (OUTLIER) cc_final: 0.5713 (t70) REVERT: R 627 GLN cc_start: 0.8174 (pt0) cc_final: 0.7926 (pt0) REVERT: R 640 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7550 (mm-30) REVERT: R 643 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7302 (mm-30) REVERT: R 647 LEU cc_start: 0.8161 (mp) cc_final: 0.7792 (mp) REVERT: R 648 LYS cc_start: 0.8213 (mttp) cc_final: 0.7931 (mtpp) REVERT: R 661 SER cc_start: 0.8675 (m) cc_final: 0.8278 (p) REVERT: R 663 ASP cc_start: 0.8205 (m-30) cc_final: 0.7716 (m-30) REVERT: R 664 MET cc_start: 0.8534 (mtm) cc_final: 0.8062 (mtp) REVERT: R 681 LYS cc_start: 0.8930 (tptt) cc_final: 0.8505 (tptt) REVERT: R 699 THR cc_start: 0.7894 (OUTLIER) cc_final: 0.7535 (p) REVERT: R 717 LEU cc_start: 0.8542 (tp) cc_final: 0.8262 (mm) REVERT: R 721 GLU cc_start: 0.8292 (tm-30) cc_final: 0.7836 (tp30) REVERT: R 722 GLU cc_start: 0.7980 (pp20) cc_final: 0.7534 (pp20) REVERT: R 723 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7632 (mm-40) REVERT: R 724 TYR cc_start: 0.8695 (t80) cc_final: 0.7873 (t80) REVERT: R 728 VAL cc_start: 0.8885 (t) cc_final: 0.8658 (m) REVERT: R 729 ILE cc_start: 0.6555 (OUTLIER) cc_final: 0.6258 (tp) REVERT: S 65 GLN cc_start: 0.7653 (tp-100) cc_final: 0.7251 (tp-100) REVERT: S 100 TYR cc_start: 0.7559 (t80) cc_final: 0.7249 (t80) REVERT: S 110 ARG cc_start: 0.7950 (ptt-90) cc_final: 0.7548 (mtm-85) REVERT: S 122 LYS cc_start: 0.8272 (mmmm) cc_final: 0.8040 (mtpp) REVERT: S 140 TYR cc_start: 0.8578 (t80) cc_final: 0.8089 (t80) REVERT: S 145 LYS cc_start: 0.8588 (tppp) cc_final: 0.8143 (tppp) REVERT: T 95 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7998 (mm-30) REVERT: T 108 SER cc_start: 0.8579 (m) cc_final: 0.8306 (m) REVERT: T 122 MET cc_start: 0.8146 (tpp) cc_final: 0.7757 (tpp) REVERT: T 134 LYS cc_start: 0.8215 (mmmt) cc_final: 0.7951 (mmmt) REVERT: T 177 LYS cc_start: 0.8262 (tttt) cc_final: 0.7749 (mtpp) REVERT: T 178 THR cc_start: 0.8855 (m) cc_final: 0.8575 (t) REVERT: T 193 LYS cc_start: 0.8293 (mmmt) cc_final: 0.7888 (mmmt) REVERT: T 211 ARG cc_start: 0.8412 (ttt-90) cc_final: 0.8168 (ttt-90) REVERT: T 224 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8325 (tp) REVERT: T 229 TYR cc_start: 0.8657 (m-80) cc_final: 0.7814 (m-80) REVERT: T 230 VAL cc_start: 0.8931 (p) cc_final: 0.8656 (m) REVERT: T 240 LYS cc_start: 0.8246 (ttmt) cc_final: 0.7998 (ttmt) REVERT: T 279 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7260 (pt0) REVERT: T 294 LYS cc_start: 0.8807 (mtpt) cc_final: 0.8574 (ttpp) REVERT: T 295 TYR cc_start: 0.8528 (m-80) cc_final: 0.8049 (m-80) REVERT: T 315 MET cc_start: 0.8498 (mtp) cc_final: 0.8226 (mtp) REVERT: T 331 ASN cc_start: 0.8240 (OUTLIER) cc_final: 0.7912 (p0) REVERT: T 371 ARG cc_start: 0.7833 (mtp-110) cc_final: 0.7621 (ptm160) REVERT: T 381 ARG cc_start: 0.8466 (ttt-90) cc_final: 0.8064 (ttm-80) REVERT: T 382 THR cc_start: 0.8507 (p) cc_final: 0.8160 (m) REVERT: T 385 GLU cc_start: 0.8284 (pt0) cc_final: 0.7569 (pp20) REVERT: T 391 GLU cc_start: 0.8283 (tp30) cc_final: 0.7973 (mm-30) REVERT: T 395 VAL cc_start: 0.8164 (t) cc_final: 0.7827 (p) REVERT: T 401 ASP cc_start: 0.8331 (m-30) cc_final: 0.7371 (m-30) REVERT: T 417 GLN cc_start: 0.7894 (mt0) cc_final: 0.7555 (mt0) REVERT: T 431 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7087 (mtm110) REVERT: T 438 ASP cc_start: 0.8191 (m-30) cc_final: 0.7671 (m-30) REVERT: U 26 ILE cc_start: 0.8329 (mt) cc_final: 0.8088 (mm) REVERT: U 86 MET cc_start: 0.7966 (mmm) cc_final: 0.7362 (mmm) REVERT: U 94 LYS cc_start: 0.8712 (tppt) cc_final: 0.8204 (tptp) REVERT: U 110 GLU cc_start: 0.7840 (pp20) cc_final: 0.7449 (pp20) REVERT: U 115 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7927 (tm-30) REVERT: U 139 GLU cc_start: 0.7459 (tp30) cc_final: 0.6567 (tp30) REVERT: U 161 LYS cc_start: 0.8566 (ptmm) cc_final: 0.7415 (ptmm) REVERT: U 164 ASP cc_start: 0.7858 (t70) cc_final: 0.7528 (t70) REVERT: U 166 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.7033 (tp30) REVERT: U 176 ILE cc_start: 0.8265 (mt) cc_final: 0.8015 (mt) REVERT: U 180 THR cc_start: 0.8505 (m) cc_final: 0.8293 (p) REVERT: U 193 ASP cc_start: 0.7917 (t0) cc_final: 0.7402 (t0) REVERT: U 198 LYS cc_start: 0.8529 (tttm) cc_final: 0.8153 (tttm) REVERT: U 199 ILE cc_start: 0.7918 (mp) cc_final: 0.7674 (mt) REVERT: U 221 PHE cc_start: 0.7155 (m-80) cc_final: 0.6620 (m-80) REVERT: U 238 THR cc_start: 0.8487 (m) cc_final: 0.8209 (t) REVERT: U 245 ASP cc_start: 0.8381 (m-30) cc_final: 0.8149 (t0) REVERT: U 254 PHE cc_start: 0.8199 (p90) cc_final: 0.7883 (p90) REVERT: U 258 PHE cc_start: 0.8644 (m-80) cc_final: 0.8193 (m-80) REVERT: U 265 ILE cc_start: 0.8765 (mp) cc_final: 0.8528 (mm) REVERT: U 272 GLN cc_start: 0.7901 (tp40) cc_final: 0.7395 (tp40) REVERT: U 276 LYS cc_start: 0.8921 (tptt) cc_final: 0.8447 (tptm) REVERT: U 313 LEU cc_start: 0.8731 (mt) cc_final: 0.8459 (mp) REVERT: U 321 VAL cc_start: 0.8739 (t) cc_final: 0.8427 (p) REVERT: U 338 LYS cc_start: 0.8767 (mttt) cc_final: 0.8424 (mtpp) REVERT: U 339 SER cc_start: 0.8849 (m) cc_final: 0.8449 (t) REVERT: U 349 ASP cc_start: 0.8578 (t0) cc_final: 0.8220 (m-30) REVERT: U 362 GLN cc_start: 0.7798 (tt0) cc_final: 0.7545 (tp-100) REVERT: U 365 LYS cc_start: 0.8815 (ttpt) cc_final: 0.8478 (ttmt) REVERT: U 376 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7840 (mm-30) REVERT: U 389 LYS cc_start: 0.8867 (mmmt) cc_final: 0.8654 (mmmt) REVERT: U 399 SER cc_start: 0.8232 (m) cc_final: 0.7915 (p) REVERT: U 400 SER cc_start: 0.8310 (t) cc_final: 0.7883 (m) REVERT: U 404 SER cc_start: 0.8877 (t) cc_final: 0.8614 (m) REVERT: U 411 MET cc_start: 0.6979 (OUTLIER) cc_final: 0.6658 (mpt) REVERT: U 438 LYS cc_start: 0.8393 (mtpp) cc_final: 0.8177 (mtpp) REVERT: U 439 TYR cc_start: 0.7531 (m-10) cc_final: 0.7128 (m-10) REVERT: U 444 GLU cc_start: 0.7824 (tp30) cc_final: 0.7245 (tp30) REVERT: V 30 ILE cc_start: 0.8400 (mt) cc_final: 0.7939 (mt) REVERT: V 31 LYS cc_start: 0.8080 (mmpt) cc_final: 0.7649 (mmtm) REVERT: V 35 LEU cc_start: 0.8240 (mp) cc_final: 0.8018 (mm) REVERT: V 37 GLU cc_start: 0.7760 (pm20) cc_final: 0.7180 (mp0) REVERT: V 52 ILE cc_start: 0.8547 (mp) cc_final: 0.8097 (mm) REVERT: V 69 LYS cc_start: 0.7751 (mtmm) cc_final: 0.7492 (mtmm) REVERT: V 95 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7293 (mt-10) REVERT: V 99 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.7799 (mtpp) REVERT: V 109 GLU cc_start: 0.8288 (mt-10) cc_final: 0.8060 (tt0) REVERT: V 114 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7259 (mt-10) REVERT: V 132 ARG cc_start: 0.8059 (tpp80) cc_final: 0.7530 (ttm170) REVERT: V 144 VAL cc_start: 0.8342 (t) cc_final: 0.8018 (m) REVERT: V 148 THR cc_start: 0.8515 (t) cc_final: 0.8174 (p) REVERT: V 167 ILE cc_start: 0.8497 (mt) cc_final: 0.8237 (mp) REVERT: V 187 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7462 (mt-10) REVERT: V 203 GLU cc_start: 0.7587 (tt0) cc_final: 0.7119 (tt0) REVERT: V 218 TYR cc_start: 0.8548 (m-80) cc_final: 0.8127 (m-80) REVERT: V 222 PHE cc_start: 0.7990 (m-80) cc_final: 0.7739 (m-10) REVERT: V 253 ASP cc_start: 0.7317 (m-30) cc_final: 0.7098 (m-30) REVERT: V 254 VAL cc_start: 0.8696 (t) cc_final: 0.8411 (m) REVERT: V 264 ASP cc_start: 0.8346 (p0) cc_final: 0.8092 (p0) REVERT: V 268 MET cc_start: 0.8132 (mmm) cc_final: 0.7787 (mmm) REVERT: V 294 LYS cc_start: 0.8508 (tppt) cc_final: 0.8306 (tppt) REVERT: V 312 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7563 (mp0) REVERT: V 318 ILE cc_start: 0.8556 (tp) cc_final: 0.8265 (tt) REVERT: V 325 ASN cc_start: 0.8277 (t0) cc_final: 0.7710 (t0) REVERT: V 326 LYS cc_start: 0.8498 (tmmt) cc_final: 0.8290 (tttt) REVERT: V 329 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7343 (mm-30) REVERT: V 379 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8192 (mt-10) REVERT: V 403 LEU cc_start: 0.8642 (mt) cc_final: 0.8346 (mm) REVERT: V 418 LEU cc_start: 0.8824 (tp) cc_final: 0.8393 (tt) REVERT: V 432 LYS cc_start: 0.7664 (tptt) cc_final: 0.7383 (tptt) REVERT: V 440 ASN cc_start: 0.7902 (m-40) cc_final: 0.7138 (m-40) REVERT: V 443 LYS cc_start: 0.8249 (mtmm) cc_final: 0.7917 (mtmt) REVERT: V 447 LEU cc_start: 0.8567 (mp) cc_final: 0.8252 (mm) REVERT: V 450 LYS cc_start: 0.7565 (mtmt) cc_final: 0.6936 (mttm) REVERT: V 453 THR cc_start: 0.8534 (m) cc_final: 0.8186 (p) REVERT: V 454 LYS cc_start: 0.8736 (mptt) cc_final: 0.8258 (mmtt) REVERT: W 42 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7339 (mt-10) REVERT: W 47 GLN cc_start: 0.7866 (mm110) cc_final: 0.7557 (tp40) REVERT: W 66 ILE cc_start: 0.8655 (OUTLIER) cc_final: 0.8393 (mm) REVERT: W 86 MET cc_start: 0.7380 (mmm) cc_final: 0.7109 (mmm) REVERT: W 109 LEU cc_start: 0.8555 (mt) cc_final: 0.8246 (mt) REVERT: W 113 LYS cc_start: 0.8521 (mttp) cc_final: 0.8277 (mttp) REVERT: W 146 ASP cc_start: 0.7809 (m-30) cc_final: 0.7470 (m-30) REVERT: W 154 LYS cc_start: 0.8308 (mtmm) cc_final: 0.8095 (mtpt) REVERT: W 157 LYS cc_start: 0.8426 (mttm) cc_final: 0.8090 (mttp) REVERT: W 159 THR cc_start: 0.8283 (m) cc_final: 0.7767 (p) REVERT: W 191 SER cc_start: 0.8279 (t) cc_final: 0.7873 (p) REVERT: W 229 LEU cc_start: 0.8707 (tp) cc_final: 0.8475 (tp) REVERT: W 231 LYS cc_start: 0.8286 (mttm) cc_final: 0.8070 (mmmm) REVERT: W 233 LYS cc_start: 0.8555 (pttm) cc_final: 0.8329 (pttt) REVERT: W 246 VAL cc_start: 0.8628 (t) cc_final: 0.8289 (m) REVERT: W 261 ASP cc_start: 0.7992 (t0) cc_final: 0.7476 (t0) REVERT: W 264 GLU cc_start: 0.7593 (mt-10) cc_final: 0.6727 (mt-10) REVERT: W 271 ASP cc_start: 0.7736 (m-30) cc_final: 0.7392 (m-30) REVERT: W 275 THR cc_start: 0.8637 (t) cc_final: 0.8382 (p) REVERT: W 281 LYS cc_start: 0.8814 (tttm) cc_final: 0.8333 (tppt) REVERT: W 302 ASP cc_start: 0.8260 (t0) cc_final: 0.7975 (t0) REVERT: W 306 PHE cc_start: 0.8259 (m-80) cc_final: 0.7920 (m-80) REVERT: W 310 ASN cc_start: 0.7955 (m-40) cc_final: 0.7552 (m-40) REVERT: W 311 ARG cc_start: 0.7546 (mmm160) cc_final: 0.6531 (mmm160) REVERT: W 326 ASN cc_start: 0.8628 (p0) cc_final: 0.8336 (p0) REVERT: W 365 LYS cc_start: 0.9053 (tmmt) cc_final: 0.8705 (ttpt) REVERT: W 367 ILE cc_start: 0.8543 (mt) cc_final: 0.8295 (tt) REVERT: W 393 GLU cc_start: 0.8157 (mt-10) cc_final: 0.7784 (mm-30) REVERT: W 414 LYS cc_start: 0.8855 (mttt) cc_final: 0.8441 (mmtt) REVERT: W 424 LYS cc_start: 0.8630 (ptpt) cc_final: 0.8312 (ptpt) REVERT: W 438 LYS cc_start: 0.8857 (pttt) cc_final: 0.8462 (pttt) REVERT: W 440 VAL cc_start: 0.8957 (t) cc_final: 0.8629 (p) REVERT: W 441 GLN cc_start: 0.8500 (mm-40) cc_final: 0.8244 (mt0) REVERT: W 442 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8285 (mt-10) REVERT: W 444 GLU cc_start: 0.8131 (tp30) cc_final: 0.7916 (mm-30) REVERT: X 95 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7958 (mm-30) REVERT: X 99 LYS cc_start: 0.7705 (pttm) cc_final: 0.7451 (mtmm) REVERT: X 125 PHE cc_start: 0.7855 (m-80) cc_final: 0.7598 (t80) REVERT: X 141 GLU cc_start: 0.7390 (pm20) cc_final: 0.6793 (pm20) REVERT: X 165 HIS cc_start: 0.7838 (p90) cc_final: 0.7298 (p-80) REVERT: X 171 LYS cc_start: 0.8293 (ptmt) cc_final: 0.8029 (ptmt) REVERT: X 180 ARG cc_start: 0.7597 (mtp180) cc_final: 0.7325 (ttt-90) REVERT: X 186 TYR cc_start: 0.8397 (t80) cc_final: 0.8026 (t80) REVERT: X 189 ILE cc_start: 0.9121 (mm) cc_final: 0.8872 (mt) REVERT: X 190 GLN cc_start: 0.8317 (mt0) cc_final: 0.8027 (mt0) REVERT: X 198 ASP cc_start: 0.7340 (m-30) cc_final: 0.6884 (m-30) REVERT: X 201 TYR cc_start: 0.7324 (t80) cc_final: 0.6886 (t80) REVERT: X 211 ARG cc_start: 0.7731 (ttt-90) cc_final: 0.7437 (ttt-90) REVERT: X 212 VAL cc_start: 0.8612 (t) cc_final: 0.8321 (m) REVERT: X 228 GLU cc_start: 0.7337 (pm20) cc_final: 0.6993 (pm20) REVERT: X 239 LYS cc_start: 0.8196 (ptpt) cc_final: 0.7891 (ptpp) REVERT: X 245 GLN cc_start: 0.7776 (tp40) cc_final: 0.7397 (tp40) REVERT: X 251 ASP cc_start: 0.7809 (m-30) cc_final: 0.7376 (m-30) REVERT: X 258 ARG cc_start: 0.7083 (mmm160) cc_final: 0.6795 (mmm160) REVERT: X 263 GLN cc_start: 0.7026 (tm-30) cc_final: 0.6400 (tm-30) REVERT: X 274 LYS cc_start: 0.7841 (tmmt) cc_final: 0.7588 (ttmt) REVERT: X 277 LYS cc_start: 0.8624 (ttmm) cc_final: 0.8332 (mtmt) REVERT: X 282 GLU cc_start: 0.7365 (tm-30) cc_final: 0.6745 (tp30) REVERT: X 285 ARG cc_start: 0.8027 (mtt90) cc_final: 0.7641 (mtm-85) REVERT: X 286 GLN cc_start: 0.8024 (tp-100) cc_final: 0.7748 (tp-100) REVERT: X 290 LYS cc_start: 0.8428 (tppt) cc_final: 0.7703 (tppt) REVERT: X 328 LEU cc_start: 0.8757 (mt) cc_final: 0.8448 (mm) REVERT: X 329 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7647 (mm-30) REVERT: X 341 ASN cc_start: 0.8558 (p0) cc_final: 0.8320 (p0) REVERT: X 362 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7324 (p0) REVERT: X 365 ASP cc_start: 0.8407 (t0) cc_final: 0.8109 (t0) REVERT: X 376 ASP cc_start: 0.7890 (m-30) cc_final: 0.7678 (m-30) REVERT: X 378 ASP cc_start: 0.7932 (p0) cc_final: 0.7322 (t0) REVERT: X 380 ILE cc_start: 0.8713 (mt) cc_final: 0.8490 (tt) REVERT: X 385 GLU cc_start: 0.8228 (pp20) cc_final: 0.7885 (pp20) REVERT: X 391 GLU cc_start: 0.8738 (tt0) cc_final: 0.7982 (tp30) REVERT: X 392 ARG cc_start: 0.8651 (mtm110) cc_final: 0.8341 (mpp80) REVERT: X 396 GLU cc_start: 0.7255 (mt-10) cc_final: 0.7052 (mt-10) REVERT: X 401 ASP cc_start: 0.8032 (m-30) cc_final: 0.7615 (m-30) REVERT: X 406 MET cc_start: 0.8341 (mtp) cc_final: 0.7890 (mtp) REVERT: X 409 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7549 (mm-30) REVERT: X 416 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8814 (mm) REVERT: X 418 LEU cc_start: 0.8894 (tp) cc_final: 0.8591 (mm) REVERT: X 425 LEU cc_start: 0.8977 (mt) cc_final: 0.8720 (mm) REVERT: X 431 ARG cc_start: 0.7759 (ttp-110) cc_final: 0.7372 (ttp-110) REVERT: X 443 LYS cc_start: 0.8391 (tmmt) cc_final: 0.8005 (ttmt) REVERT: X 454 LYS cc_start: 0.8375 (tmmt) cc_final: 0.7335 (tmmt) REVERT: X 457 GLU cc_start: 0.7754 (pp20) cc_final: 0.7486 (pp20) REVERT: X 458 THR cc_start: 0.8216 (m) cc_final: 0.7524 (p) REVERT: Y 59 LYS cc_start: 0.8382 (mmmt) cc_final: 0.8085 (tptp) REVERT: Y 105 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7437 (mp0) REVERT: Y 136 ILE cc_start: 0.8466 (OUTLIER) cc_final: 0.8188 (tp) REVERT: Y 139 GLU cc_start: 0.7028 (tt0) cc_final: 0.6699 (tt0) REVERT: Y 162 THR cc_start: 0.8495 (p) cc_final: 0.8002 (t) REVERT: Y 164 ASP cc_start: 0.8000 (m-30) cc_final: 0.7756 (m-30) REVERT: Y 174 LYS cc_start: 0.8563 (mmtt) cc_final: 0.8343 (mmtm) REVERT: Y 175 MET cc_start: 0.9049 (tpp) cc_final: 0.8165 (tpp) REVERT: Y 182 GLU cc_start: 0.8070 (pt0) cc_final: 0.7645 (tm-30) REVERT: Y 201 LYS cc_start: 0.8588 (tttm) cc_final: 0.8349 (ttpp) REVERT: Y 208 ARG cc_start: 0.7955 (mmm-85) cc_final: 0.7536 (mmm-85) REVERT: Y 254 PHE cc_start: 0.7911 (p90) cc_final: 0.7668 (p90) REVERT: Y 271 ASP cc_start: 0.8137 (t0) cc_final: 0.7734 (t0) REVERT: Y 272 GLN cc_start: 0.8339 (mt0) cc_final: 0.8073 (tt0) REVERT: Y 273 ILE cc_start: 0.8569 (mt) cc_final: 0.8318 (tt) REVERT: Y 274 ASN cc_start: 0.8519 (m-40) cc_final: 0.8011 (m-40) REVERT: Y 277 VAL cc_start: 0.8312 (t) cc_final: 0.8052 (p) REVERT: Y 287 GLU cc_start: 0.7787 (pm20) cc_final: 0.7480 (pm20) REVERT: Y 349 ASP cc_start: 0.8106 (t0) cc_final: 0.7850 (t0) REVERT: Y 370 ILE cc_start: 0.9060 (mt) cc_final: 0.8813 (mt) REVERT: Y 374 GLU cc_start: 0.8062 (tp30) cc_final: 0.7777 (mm-30) REVERT: Y 384 LEU cc_start: 0.8955 (tp) cc_final: 0.8629 (tt) REVERT: Y 389 LYS cc_start: 0.8726 (ttpt) cc_final: 0.8193 (mmmm) REVERT: Y 393 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7823 (mt-10) REVERT: Y 407 GLN cc_start: 0.8469 (OUTLIER) cc_final: 0.8257 (tp40) REVERT: Y 411 MET cc_start: 0.8540 (mtp) cc_final: 0.8306 (mtp) REVERT: Y 412 LYS cc_start: 0.8946 (mmmt) cc_final: 0.8684 (mmmt) REVERT: Y 422 ASP cc_start: 0.8091 (m-30) cc_final: 0.7784 (t70) REVERT: Y 424 LYS cc_start: 0.8435 (mtmm) cc_final: 0.8140 (mtmm) REVERT: Y 425 ARG cc_start: 0.8744 (ttt90) cc_final: 0.8473 (ttt-90) REVERT: Y 441 GLN cc_start: 0.8366 (mm110) cc_final: 0.7937 (mt0) REVERT: Y 444 GLU cc_start: 0.7706 (mt-10) cc_final: 0.6913 (tm-30) REVERT: Y 456 ILE cc_start: 0.8804 (mt) cc_final: 0.8252 (mt) REVERT: Z 310 ARG cc_start: 0.7865 (mtt-85) cc_final: 0.7004 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7635 (ttm110) cc_final: 0.7268 (ttm110) outliers start: 144 outliers final: 87 residues processed: 1198 average time/residue: 0.4717 time to fit residues: 853.6418 Evaluate side-chains 1209 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1100 time to evaluate : 3.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1102 VAL Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1189 SER Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1281 ASN Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1389 VAL Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 205 ILE Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 613 HIS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 630 MET Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain S residue 142 LEU Chi-restraints excluded: chain S residue 151 VAL Chi-restraints excluded: chain T residue 52 ILE Chi-restraints excluded: chain T residue 224 LEU Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 246 ASP Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 406 MET Chi-restraints excluded: chain T residue 424 ILE Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 395 VAL Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 133 THR Chi-restraints excluded: chain W residue 164 ASP Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 374 GLU Chi-restraints excluded: chain W residue 432 ASP Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 304 ILE Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 416 LEU Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 445 SER Chi-restraints excluded: chain Y residue 449 ASP Chi-restraints excluded: chain Z residue 302 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 291 optimal weight: 5.9990 chunk 198 optimal weight: 0.1980 chunk 5 optimal weight: 3.9990 chunk 260 optimal weight: 3.9990 chunk 144 optimal weight: 0.0570 chunk 298 optimal weight: 1.9990 chunk 241 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 178 optimal weight: 0.9980 chunk 314 optimal weight: 2.9990 chunk 88 optimal weight: 4.9990 overall best weight: 1.2502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q 960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q1342 HIS ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 40 ASN T 27 HIS T 29 HIS T 124 ASN T 289 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 27 HIS V 271 GLN V 341 ASN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 GLN W 373 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 440 ASN ** Y 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 0.3627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 29139 Z= 0.291 Angle : 0.648 18.333 39425 Z= 0.324 Chirality : 0.045 0.179 4626 Planarity : 0.004 0.065 5049 Dihedral : 7.608 153.171 4012 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 14.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 5.51 % Allowed : 25.57 % Favored : 68.92 % 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: 0.04 (0.14), residues: 3626 helix: 0.72 (0.13), residues: 1521 sheet: 0.14 (0.21), residues: 594 loop : -0.65 (0.16), residues: 1511 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP Q1361 HIS 0.023 0.001 HIS R 613 PHE 0.025 0.002 PHE X 102 TYR 0.025 0.002 TYR Q1198 ARG 0.009 0.001 ARG T 392 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1151 time to evaluate : 3.393 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 1005 MET cc_start: 0.6785 (mmp) cc_final: 0.6091 (mmp) REVERT: Q 1023 ASP cc_start: 0.7551 (t0) cc_final: 0.6995 (t0) REVERT: Q 1027 SER cc_start: 0.8703 (m) cc_final: 0.8120 (p) REVERT: Q 1102 VAL cc_start: 0.8119 (OUTLIER) cc_final: 0.7902 (m) REVERT: Q 1112 LYS cc_start: 0.8904 (mttp) cc_final: 0.8509 (mttm) REVERT: Q 1127 PHE cc_start: 0.8662 (t80) cc_final: 0.8424 (t80) REVERT: Q 1142 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7621 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8515 (tt) cc_final: 0.7776 (mp) REVERT: Q 1150 LYS cc_start: 0.8553 (tttm) cc_final: 0.7729 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6788 (mp0) REVERT: Q 1173 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7096 (mp0) REVERT: Q 1195 LYS cc_start: 0.8016 (tppt) cc_final: 0.7164 (tppt) REVERT: Q 1208 ARG cc_start: 0.8717 (ttm170) cc_final: 0.8017 (mtp85) REVERT: Q 1230 THR cc_start: 0.8646 (m) cc_final: 0.8314 (p) REVERT: Q 1231 ASN cc_start: 0.8589 (t0) cc_final: 0.8242 (t0) REVERT: Q 1239 ASP cc_start: 0.8396 (t70) cc_final: 0.8143 (t70) REVERT: Q 1241 LEU cc_start: 0.9126 (tp) cc_final: 0.8836 (tp) REVERT: Q 1242 ILE cc_start: 0.8919 (mt) cc_final: 0.8671 (tp) REVERT: Q 1248 ASP cc_start: 0.7265 (t70) cc_final: 0.6709 (t0) REVERT: Q 1256 ASN cc_start: 0.8375 (m-40) cc_final: 0.8107 (m-40) REVERT: Q 1261 LYS cc_start: 0.8636 (mttt) cc_final: 0.8328 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7691 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8554 (m-30) cc_final: 0.7758 (m-30) REVERT: Q 1276 GLU cc_start: 0.8180 (tp30) cc_final: 0.7911 (tp30) REVERT: Q 1280 LYS cc_start: 0.8476 (pttm) cc_final: 0.8043 (pttt) REVERT: Q 1293 ARG cc_start: 0.7494 (mmm-85) cc_final: 0.6824 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8084 (mt) cc_final: 0.7586 (mm) REVERT: Q 1302 ARG cc_start: 0.8024 (ttt180) cc_final: 0.7535 (mtp-110) REVERT: Q 1305 ASP cc_start: 0.8802 (m-30) cc_final: 0.8527 (m-30) REVERT: Q 1324 MET cc_start: 0.6274 (mmm) cc_final: 0.5997 (mmm) REVERT: Q 1331 MET cc_start: 0.7833 (tpp) cc_final: 0.7119 (tpp) REVERT: Q 1335 LEU cc_start: 0.8187 (OUTLIER) cc_final: 0.7716 (mp) REVERT: Q 1337 TYR cc_start: 0.7286 (t80) cc_final: 0.7032 (t80) REVERT: R 17 ASP cc_start: 0.7463 (m-30) cc_final: 0.7048 (m-30) REVERT: R 35 ASN cc_start: 0.8845 (t0) cc_final: 0.8246 (t0) REVERT: R 55 ASN cc_start: 0.8552 (p0) cc_final: 0.8240 (p0) REVERT: R 112 GLU cc_start: 0.8735 (tm-30) cc_final: 0.8486 (tm-30) REVERT: R 138 GLU cc_start: 0.6772 (tt0) cc_final: 0.6564 (tt0) REVERT: R 154 LEU cc_start: 0.8211 (OUTLIER) cc_final: 0.8006 (mm) REVERT: R 182 LYS cc_start: 0.9081 (mmmm) cc_final: 0.8758 (mmmm) REVERT: R 193 ASP cc_start: 0.7199 (m-30) cc_final: 0.6904 (m-30) REVERT: R 214 TRP cc_start: 0.7133 (t-100) cc_final: 0.6391 (t-100) REVERT: R 218 GLN cc_start: 0.8151 (mp10) cc_final: 0.7798 (mp10) REVERT: R 230 LYS cc_start: 0.8574 (tttt) cc_final: 0.7942 (tttt) REVERT: R 231 TYR cc_start: 0.8321 (m-80) cc_final: 0.7896 (m-80) REVERT: R 242 GLN cc_start: 0.8343 (mt0) cc_final: 0.7768 (mt0) REVERT: R 244 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.6992 (mp0) REVERT: R 246 MET cc_start: 0.8503 (ttp) cc_final: 0.8085 (ttp) REVERT: R 251 CYS cc_start: 0.7592 (OUTLIER) cc_final: 0.6816 (m) REVERT: R 260 ASP cc_start: 0.7794 (m-30) cc_final: 0.7399 (p0) REVERT: R 270 LEU cc_start: 0.9074 (mm) cc_final: 0.8867 (pp) REVERT: R 592 HIS cc_start: 0.8145 (t-90) cc_final: 0.7022 (t-90) REVERT: R 610 HIS cc_start: 0.8397 (m90) cc_final: 0.7860 (m-70) REVERT: R 612 MET cc_start: 0.7652 (tpp) cc_final: 0.7218 (tpp) REVERT: R 627 GLN cc_start: 0.8237 (pt0) cc_final: 0.7981 (pt0) REVERT: R 640 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.7472 (mm-30) REVERT: R 643 GLU cc_start: 0.8090 (mm-30) cc_final: 0.7496 (mm-30) REVERT: R 647 LEU cc_start: 0.8345 (mp) cc_final: 0.7960 (mp) REVERT: R 648 LYS cc_start: 0.8300 (mttp) cc_final: 0.8011 (mtpp) REVERT: R 661 SER cc_start: 0.8752 (m) cc_final: 0.8356 (p) REVERT: R 663 ASP cc_start: 0.8183 (m-30) cc_final: 0.7675 (m-30) REVERT: R 664 MET cc_start: 0.8544 (mtm) cc_final: 0.8100 (mtp) REVERT: R 681 LYS cc_start: 0.8972 (tptt) cc_final: 0.8672 (tptt) REVERT: R 699 THR cc_start: 0.7907 (OUTLIER) cc_final: 0.7438 (p) REVERT: R 721 GLU cc_start: 0.8368 (tm-30) cc_final: 0.7923 (tp30) REVERT: R 722 GLU cc_start: 0.8045 (pp20) cc_final: 0.7530 (pp20) REVERT: R 723 GLN cc_start: 0.8348 (mm-40) cc_final: 0.7792 (mm-40) REVERT: R 724 TYR cc_start: 0.8719 (t80) cc_final: 0.7940 (t80) REVERT: R 728 VAL cc_start: 0.8895 (t) cc_final: 0.8659 (m) REVERT: R 729 ILE cc_start: 0.6530 (OUTLIER) cc_final: 0.6191 (tp) REVERT: R 744 GLU cc_start: 0.7205 (mp0) cc_final: 0.6791 (mp0) REVERT: R 751 LYS cc_start: 0.8329 (mmtt) cc_final: 0.8005 (mmtt) REVERT: S 110 ARG cc_start: 0.8107 (ptt-90) cc_final: 0.7648 (mtm-85) REVERT: S 140 TYR cc_start: 0.8577 (t80) cc_final: 0.8120 (t80) REVERT: S 145 LYS cc_start: 0.8636 (tppp) cc_final: 0.8191 (tppp) REVERT: S 147 MET cc_start: 0.7659 (tpp) cc_final: 0.7434 (ttt) REVERT: T 56 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7661 (mm-30) REVERT: T 95 GLU cc_start: 0.8407 (mm-30) cc_final: 0.7975 (mm-30) REVERT: T 108 SER cc_start: 0.8657 (m) cc_final: 0.8399 (m) REVERT: T 134 LYS cc_start: 0.8271 (mmmt) cc_final: 0.7963 (mmmt) REVERT: T 177 LYS cc_start: 0.8293 (tttt) cc_final: 0.7764 (mtpp) REVERT: T 178 THR cc_start: 0.8880 (m) cc_final: 0.8594 (t) REVERT: T 193 LYS cc_start: 0.8330 (mmmt) cc_final: 0.7948 (mmmt) REVERT: T 218 TYR cc_start: 0.7610 (m-80) cc_final: 0.6878 (m-80) REVERT: T 229 TYR cc_start: 0.8662 (m-80) cc_final: 0.7624 (m-80) REVERT: T 240 LYS cc_start: 0.8258 (ttmt) cc_final: 0.8015 (ttmt) REVERT: T 251 ASP cc_start: 0.7976 (m-30) cc_final: 0.7476 (m-30) REVERT: T 273 LEU cc_start: 0.7513 (tp) cc_final: 0.7303 (tt) REVERT: T 295 TYR cc_start: 0.8527 (m-80) cc_final: 0.8065 (m-80) REVERT: T 315 MET cc_start: 0.8437 (mtp) cc_final: 0.8236 (mtp) REVERT: T 331 ASN cc_start: 0.8326 (OUTLIER) cc_final: 0.8017 (p0) REVERT: T 371 ARG cc_start: 0.7827 (mtp-110) cc_final: 0.7529 (ptm-80) REVERT: T 381 ARG cc_start: 0.8496 (ttt-90) cc_final: 0.8031 (ttm-80) REVERT: T 382 THR cc_start: 0.8565 (p) cc_final: 0.7921 (p) REVERT: T 385 GLU cc_start: 0.8312 (pt0) cc_final: 0.7606 (pp20) REVERT: T 389 THR cc_start: 0.8531 (m) cc_final: 0.8259 (p) REVERT: T 391 GLU cc_start: 0.8334 (tp30) cc_final: 0.8003 (mm-30) REVERT: T 395 VAL cc_start: 0.8366 (t) cc_final: 0.8038 (p) REVERT: T 396 GLU cc_start: 0.7506 (pt0) cc_final: 0.7188 (pt0) REVERT: T 401 ASP cc_start: 0.8384 (m-30) cc_final: 0.7365 (m-30) REVERT: T 413 ARG cc_start: 0.7757 (mtp180) cc_final: 0.6356 (mtm-85) REVERT: T 417 GLN cc_start: 0.7999 (mt0) cc_final: 0.7673 (mt0) REVERT: T 431 ARG cc_start: 0.7603 (mtm180) cc_final: 0.7108 (mtm110) REVERT: T 434 ILE cc_start: 0.7467 (mt) cc_final: 0.6973 (mt) REVERT: T 438 ASP cc_start: 0.8122 (m-30) cc_final: 0.7631 (m-30) REVERT: T 441 GLU cc_start: 0.8143 (tp30) cc_final: 0.7849 (tp30) REVERT: T 448 ASP cc_start: 0.7723 (p0) cc_final: 0.7465 (p0) REVERT: T 456 LEU cc_start: 0.8931 (tp) cc_final: 0.8292 (mt) REVERT: T 457 GLU cc_start: 0.8304 (mt-10) cc_final: 0.7962 (mt-10) REVERT: U 26 ILE cc_start: 0.8371 (mt) cc_final: 0.8151 (mm) REVERT: U 29 LEU cc_start: 0.8009 (mp) cc_final: 0.7755 (mp) REVERT: U 32 ASP cc_start: 0.7531 (OUTLIER) cc_final: 0.7232 (m-30) REVERT: U 38 ARG cc_start: 0.7858 (mtt90) cc_final: 0.7463 (mpp80) REVERT: U 42 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7504 (mt-10) REVERT: U 86 MET cc_start: 0.7979 (mmm) cc_final: 0.7440 (mmm) REVERT: U 94 LYS cc_start: 0.8762 (tppt) cc_final: 0.8270 (tptp) REVERT: U 104 SER cc_start: 0.8655 (m) cc_final: 0.8365 (t) REVERT: U 105 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7058 (mt-10) REVERT: U 110 GLU cc_start: 0.7883 (pp20) cc_final: 0.7488 (pp20) REVERT: U 128 LYS cc_start: 0.8728 (ttpt) cc_final: 0.8525 (ttmt) REVERT: U 130 LYS cc_start: 0.8414 (mtmm) cc_final: 0.8204 (mtmm) REVERT: U 139 GLU cc_start: 0.7468 (tp30) cc_final: 0.6755 (tp30) REVERT: U 161 LYS cc_start: 0.8573 (ptmm) cc_final: 0.7982 (ptmm) REVERT: U 164 ASP cc_start: 0.7814 (t70) cc_final: 0.7442 (t70) REVERT: U 170 GLU cc_start: 0.7323 (pm20) cc_final: 0.6964 (pm20) REVERT: U 176 ILE cc_start: 0.8295 (mt) cc_final: 0.8030 (mt) REVERT: U 180 THR cc_start: 0.8549 (m) cc_final: 0.8245 (p) REVERT: U 193 ASP cc_start: 0.7891 (t0) cc_final: 0.7330 (t0) REVERT: U 198 LYS cc_start: 0.8527 (tttm) cc_final: 0.8154 (tttm) REVERT: U 221 PHE cc_start: 0.7183 (m-80) cc_final: 0.6665 (m-80) REVERT: U 238 THR cc_start: 0.8622 (m) cc_final: 0.8375 (t) REVERT: U 245 ASP cc_start: 0.8411 (m-30) cc_final: 0.8201 (t0) REVERT: U 254 PHE cc_start: 0.8129 (p90) cc_final: 0.7825 (p90) REVERT: U 265 ILE cc_start: 0.8818 (mp) cc_final: 0.8603 (mm) REVERT: U 272 GLN cc_start: 0.7985 (tp40) cc_final: 0.7509 (tp40) REVERT: U 276 LYS cc_start: 0.8935 (tptt) cc_final: 0.8452 (tptm) REVERT: U 285 LYS cc_start: 0.8306 (mttp) cc_final: 0.7569 (mttp) REVERT: U 313 LEU cc_start: 0.8715 (mt) cc_final: 0.8472 (mp) REVERT: U 315 ASP cc_start: 0.8181 (t0) cc_final: 0.7884 (t0) REVERT: U 321 VAL cc_start: 0.8744 (t) cc_final: 0.8460 (p) REVERT: U 338 LYS cc_start: 0.8779 (mttt) cc_final: 0.8502 (mtpp) REVERT: U 339 SER cc_start: 0.8940 (m) cc_final: 0.8485 (t) REVERT: U 349 ASP cc_start: 0.8585 (t0) cc_final: 0.8215 (m-30) REVERT: U 362 GLN cc_start: 0.7833 (tt0) cc_final: 0.7549 (tp-100) REVERT: U 365 LYS cc_start: 0.8808 (ttpt) cc_final: 0.8465 (ttmt) REVERT: U 376 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7850 (mm-30) REVERT: U 389 LYS cc_start: 0.8850 (mmmt) cc_final: 0.8630 (mmmt) REVERT: U 399 SER cc_start: 0.8259 (m) cc_final: 0.7910 (p) REVERT: U 400 SER cc_start: 0.8351 (t) cc_final: 0.7858 (m) REVERT: U 404 SER cc_start: 0.8866 (t) cc_final: 0.8549 (m) REVERT: U 411 MET cc_start: 0.7023 (OUTLIER) cc_final: 0.6729 (mpt) REVERT: U 438 LYS cc_start: 0.8440 (mtpp) cc_final: 0.8195 (mtpp) REVERT: U 444 GLU cc_start: 0.7861 (tp30) cc_final: 0.7271 (tp30) REVERT: V 30 ILE cc_start: 0.8487 (mt) cc_final: 0.8158 (mm) REVERT: V 31 LYS cc_start: 0.8200 (mmpt) cc_final: 0.7737 (mmtm) REVERT: V 35 LEU cc_start: 0.8335 (mp) cc_final: 0.7841 (mm) REVERT: V 37 GLU cc_start: 0.7876 (pm20) cc_final: 0.7300 (mp0) REVERT: V 52 ILE cc_start: 0.8616 (mp) cc_final: 0.8250 (mm) REVERT: V 56 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7344 (mm-30) REVERT: V 69 LYS cc_start: 0.7783 (mtmm) cc_final: 0.7531 (mtmm) REVERT: V 95 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7594 (mt-10) REVERT: V 99 LYS cc_start: 0.8384 (OUTLIER) cc_final: 0.8000 (mtpp) REVERT: V 109 GLU cc_start: 0.8301 (mt-10) cc_final: 0.8080 (tt0) REVERT: V 114 GLU cc_start: 0.7805 (mt-10) cc_final: 0.6120 (mt-10) REVERT: V 127 ARG cc_start: 0.8158 (ttp-170) cc_final: 0.7952 (ttm170) REVERT: V 132 ARG cc_start: 0.8082 (tpp80) cc_final: 0.7811 (ttp80) REVERT: V 144 VAL cc_start: 0.8376 (t) cc_final: 0.8048 (m) REVERT: V 148 THR cc_start: 0.8580 (t) cc_final: 0.8247 (p) REVERT: V 167 ILE cc_start: 0.8520 (mt) cc_final: 0.8284 (mp) REVERT: V 187 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7523 (mt-10) REVERT: V 194 VAL cc_start: 0.8380 (OUTLIER) cc_final: 0.7664 (t) REVERT: V 203 GLU cc_start: 0.7665 (tt0) cc_final: 0.7191 (tt0) REVERT: V 218 TYR cc_start: 0.8598 (m-80) cc_final: 0.8157 (m-80) REVERT: V 222 PHE cc_start: 0.8021 (m-80) cc_final: 0.7714 (m-10) REVERT: V 253 ASP cc_start: 0.7312 (m-30) cc_final: 0.7035 (m-30) REVERT: V 264 ASP cc_start: 0.8335 (p0) cc_final: 0.8055 (p0) REVERT: V 266 ILE cc_start: 0.8669 (mt) cc_final: 0.8434 (mt) REVERT: V 268 MET cc_start: 0.7988 (mmm) cc_final: 0.7655 (mmm) REVERT: V 312 GLU cc_start: 0.8235 (mm-30) cc_final: 0.7654 (mm-30) REVERT: V 318 ILE cc_start: 0.8569 (tp) cc_final: 0.8285 (tt) REVERT: V 325 ASN cc_start: 0.8336 (t0) cc_final: 0.7678 (t0) REVERT: V 326 LYS cc_start: 0.8528 (tmmt) cc_final: 0.8301 (tttt) REVERT: V 329 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7394 (mm-30) REVERT: V 336 VAL cc_start: 0.8178 (m) cc_final: 0.7342 (t) REVERT: V 379 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8216 (mt-10) REVERT: V 418 LEU cc_start: 0.8823 (tp) cc_final: 0.8421 (tt) REVERT: V 440 ASN cc_start: 0.7944 (m-40) cc_final: 0.7697 (m-40) REVERT: V 450 LYS cc_start: 0.7648 (mtmt) cc_final: 0.7020 (mttm) REVERT: V 453 THR cc_start: 0.8590 (m) cc_final: 0.8238 (p) REVERT: V 454 LYS cc_start: 0.8754 (mptt) cc_final: 0.8271 (mmtt) REVERT: W 42 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7340 (mt-10) REVERT: W 52 ARG cc_start: 0.8117 (ttt90) cc_final: 0.7800 (ttt90) REVERT: W 66 ILE cc_start: 0.8606 (OUTLIER) cc_final: 0.8361 (mm) REVERT: W 86 MET cc_start: 0.7510 (mmm) cc_final: 0.7234 (mmm) REVERT: W 113 LYS cc_start: 0.8563 (mttp) cc_final: 0.8040 (mtpp) REVERT: W 131 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6915 (mt-10) REVERT: W 146 ASP cc_start: 0.7833 (m-30) cc_final: 0.7578 (m-30) REVERT: W 157 LYS cc_start: 0.8441 (mttm) cc_final: 0.8118 (mttp) REVERT: W 159 THR cc_start: 0.8467 (m) cc_final: 0.7940 (p) REVERT: W 191 SER cc_start: 0.8354 (t) cc_final: 0.8053 (p) REVERT: W 193 ASP cc_start: 0.7922 (t0) cc_final: 0.7573 (t0) REVERT: W 229 LEU cc_start: 0.8686 (tp) cc_final: 0.8436 (tp) REVERT: W 231 LYS cc_start: 0.8321 (mttm) cc_final: 0.8082 (mmmm) REVERT: W 261 ASP cc_start: 0.7957 (t0) cc_final: 0.7452 (t0) REVERT: W 264 GLU cc_start: 0.7674 (mt-10) cc_final: 0.6479 (mt-10) REVERT: W 271 ASP cc_start: 0.7712 (m-30) cc_final: 0.7421 (m-30) REVERT: W 273 ILE cc_start: 0.8739 (tp) cc_final: 0.8533 (tp) REVERT: W 275 THR cc_start: 0.8664 (t) cc_final: 0.8417 (p) REVERT: W 281 LYS cc_start: 0.8867 (tttm) cc_final: 0.8368 (tppt) REVERT: W 296 ASP cc_start: 0.8454 (t0) cc_final: 0.8109 (t0) REVERT: W 302 ASP cc_start: 0.8257 (t0) cc_final: 0.8009 (t0) REVERT: W 306 PHE cc_start: 0.8299 (m-80) cc_final: 0.7953 (m-80) REVERT: W 310 ASN cc_start: 0.7926 (m-40) cc_final: 0.7672 (m-40) REVERT: W 326 ASN cc_start: 0.8631 (p0) cc_final: 0.8399 (p0) REVERT: W 338 LYS cc_start: 0.8364 (mtpp) cc_final: 0.8125 (mttm) REVERT: W 365 LYS cc_start: 0.9054 (tmmt) cc_final: 0.8739 (tmmt) REVERT: W 367 ILE cc_start: 0.8530 (mt) cc_final: 0.8192 (tt) REVERT: W 375 GLU cc_start: 0.8045 (tp30) cc_final: 0.7589 (tp30) REVERT: W 376 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7852 (tp30) REVERT: W 393 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7851 (mm-30) REVERT: W 414 LYS cc_start: 0.8821 (mttt) cc_final: 0.8496 (mmtt) REVERT: W 424 LYS cc_start: 0.8651 (ptpt) cc_final: 0.8435 (ptpt) REVERT: W 438 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8524 (pttt) REVERT: W 440 VAL cc_start: 0.9021 (t) cc_final: 0.8587 (p) REVERT: W 441 GLN cc_start: 0.8559 (mm-40) cc_final: 0.8313 (mt0) REVERT: W 444 GLU cc_start: 0.8301 (tp30) cc_final: 0.7992 (mm-30) REVERT: X 95 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7829 (mm-30) REVERT: X 99 LYS cc_start: 0.7697 (pttm) cc_final: 0.7262 (mtmm) REVERT: X 123 GLU cc_start: 0.8247 (pt0) cc_final: 0.7811 (tt0) REVERT: X 125 PHE cc_start: 0.7891 (m-80) cc_final: 0.7635 (t80) REVERT: X 141 GLU cc_start: 0.7410 (pm20) cc_final: 0.6838 (pm20) REVERT: X 171 LYS cc_start: 0.8325 (ptmt) cc_final: 0.8053 (ptmt) REVERT: X 186 TYR cc_start: 0.8456 (t80) cc_final: 0.8196 (t80) REVERT: X 189 ILE cc_start: 0.9113 (mm) cc_final: 0.8856 (mt) REVERT: X 191 ARG cc_start: 0.7759 (ttp-110) cc_final: 0.7550 (ttm-80) REVERT: X 198 ASP cc_start: 0.7423 (m-30) cc_final: 0.6950 (m-30) REVERT: X 201 TYR cc_start: 0.7390 (t80) cc_final: 0.6935 (t80) REVERT: X 205 ASN cc_start: 0.8290 (m-40) cc_final: 0.8067 (m-40) REVERT: X 211 ARG cc_start: 0.7841 (ttt-90) cc_final: 0.7512 (ttt-90) REVERT: X 212 VAL cc_start: 0.8629 (t) cc_final: 0.8223 (t) REVERT: X 228 GLU cc_start: 0.7338 (pm20) cc_final: 0.6833 (pm20) REVERT: X 239 LYS cc_start: 0.8202 (ptpt) cc_final: 0.7943 (ptpp) REVERT: X 245 GLN cc_start: 0.7813 (tp40) cc_final: 0.7441 (tp40) REVERT: X 251 ASP cc_start: 0.7831 (m-30) cc_final: 0.7398 (m-30) REVERT: X 258 ARG cc_start: 0.7143 (mmm160) cc_final: 0.6779 (mmm160) REVERT: X 263 GLN cc_start: 0.7059 (tm-30) cc_final: 0.6457 (tm-30) REVERT: X 274 LYS cc_start: 0.7896 (tmmt) cc_final: 0.7619 (ttmt) REVERT: X 277 LYS cc_start: 0.8689 (ttmm) cc_final: 0.8390 (mtmt) REVERT: X 282 GLU cc_start: 0.7335 (tm-30) cc_final: 0.6713 (tp30) REVERT: X 285 ARG cc_start: 0.8034 (mtt90) cc_final: 0.7693 (mtm-85) REVERT: X 290 LYS cc_start: 0.8476 (tppt) cc_final: 0.7753 (tppt) REVERT: X 328 LEU cc_start: 0.8810 (mt) cc_final: 0.8536 (mm) REVERT: X 341 ASN cc_start: 0.8528 (p0) cc_final: 0.8231 (p0) REVERT: X 362 ASP cc_start: 0.7817 (OUTLIER) cc_final: 0.7444 (p0) REVERT: X 365 ASP cc_start: 0.8486 (t0) cc_final: 0.8132 (t0) REVERT: X 378 ASP cc_start: 0.8013 (p0) cc_final: 0.7481 (t0) REVERT: X 380 ILE cc_start: 0.8739 (mt) cc_final: 0.8509 (tt) REVERT: X 385 GLU cc_start: 0.8273 (pp20) cc_final: 0.7892 (pp20) REVERT: X 391 GLU cc_start: 0.8784 (tt0) cc_final: 0.8029 (tp30) REVERT: X 392 ARG cc_start: 0.8656 (mtm110) cc_final: 0.8411 (mpp80) REVERT: X 401 ASP cc_start: 0.8004 (m-30) cc_final: 0.7751 (m-30) REVERT: X 409 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7633 (mm-30) REVERT: X 418 LEU cc_start: 0.8892 (tp) cc_final: 0.8691 (mp) REVERT: X 443 LYS cc_start: 0.8398 (tmmt) cc_final: 0.7992 (ttmm) REVERT: X 454 LYS cc_start: 0.8392 (tmmt) cc_final: 0.7375 (tmmt) REVERT: X 457 GLU cc_start: 0.7751 (pp20) cc_final: 0.7467 (pp20) REVERT: X 458 THR cc_start: 0.8195 (m) cc_final: 0.7571 (p) REVERT: Y 59 LYS cc_start: 0.8455 (mmmt) cc_final: 0.8152 (tptp) REVERT: Y 66 ILE cc_start: 0.8804 (mp) cc_final: 0.8601 (mp) REVERT: Y 99 THR cc_start: 0.8172 (m) cc_final: 0.7952 (t) REVERT: Y 111 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7587 (tp) REVERT: Y 113 LYS cc_start: 0.8394 (OUTLIER) cc_final: 0.7606 (mtmm) REVERT: Y 128 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.7994 (ttpp) REVERT: Y 136 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.8092 (tp) REVERT: Y 139 GLU cc_start: 0.6983 (tt0) cc_final: 0.6690 (tt0) REVERT: Y 162 THR cc_start: 0.8461 (p) cc_final: 0.7899 (t) REVERT: Y 164 ASP cc_start: 0.7999 (m-30) cc_final: 0.7730 (m-30) REVERT: Y 166 GLU cc_start: 0.6436 (tm-30) cc_final: 0.6112 (tm-30) REVERT: Y 167 THR cc_start: 0.7309 (OUTLIER) cc_final: 0.5806 (p) REVERT: Y 174 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8392 (mmtm) REVERT: Y 175 MET cc_start: 0.9046 (tpp) cc_final: 0.8269 (tpp) REVERT: Y 182 GLU cc_start: 0.8157 (pt0) cc_final: 0.7741 (tm-30) REVERT: Y 254 PHE cc_start: 0.7936 (p90) cc_final: 0.7664 (p90) REVERT: Y 266 ARG cc_start: 0.7116 (mtm-85) cc_final: 0.6856 (mtm-85) REVERT: Y 271 ASP cc_start: 0.8131 (t0) cc_final: 0.7734 (t0) REVERT: Y 272 GLN cc_start: 0.8335 (mt0) cc_final: 0.8096 (tt0) REVERT: Y 273 ILE cc_start: 0.8579 (mt) cc_final: 0.8178 (mt) REVERT: Y 274 ASN cc_start: 0.8515 (m-40) cc_final: 0.7988 (m-40) REVERT: Y 277 VAL cc_start: 0.8342 (t) cc_final: 0.8062 (p) REVERT: Y 287 GLU cc_start: 0.7800 (pm20) cc_final: 0.7353 (pm20) REVERT: Y 302 ASP cc_start: 0.7722 (m-30) cc_final: 0.7193 (p0) REVERT: Y 322 MET cc_start: 0.8704 (mtp) cc_final: 0.8434 (mtt) REVERT: Y 327 ARG cc_start: 0.7694 (ttm-80) cc_final: 0.7412 (ttm-80) REVERT: Y 339 SER cc_start: 0.8287 (t) cc_final: 0.7868 (p) REVERT: Y 349 ASP cc_start: 0.8202 (t0) cc_final: 0.7984 (t0) REVERT: Y 370 ILE cc_start: 0.9059 (mt) cc_final: 0.8819 (mt) REVERT: Y 373 GLN cc_start: 0.8794 (tt0) cc_final: 0.8412 (mm-40) REVERT: Y 389 LYS cc_start: 0.8789 (ttpt) cc_final: 0.8243 (mmmm) REVERT: Y 390 THR cc_start: 0.8737 (p) cc_final: 0.8530 (p) REVERT: Y 393 GLU cc_start: 0.8281 (mt-10) cc_final: 0.7871 (mt-10) REVERT: Y 407 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.8298 (tp40) REVERT: Y 411 MET cc_start: 0.8609 (mtp) cc_final: 0.8333 (mtp) REVERT: Y 412 LYS cc_start: 0.8959 (mmmt) cc_final: 0.8694 (tptm) REVERT: Y 424 LYS cc_start: 0.8518 (mtmm) cc_final: 0.8212 (mtmm) REVERT: Y 441 GLN cc_start: 0.8389 (mm110) cc_final: 0.7971 (mt0) REVERT: Y 444 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7033 (tm-30) REVERT: Y 455 GLN cc_start: 0.8062 (tt0) cc_final: 0.7720 (mt0) REVERT: Y 456 ILE cc_start: 0.8837 (mt) cc_final: 0.8273 (mt) REVERT: Z 310 ARG cc_start: 0.7928 (mtt-85) cc_final: 0.7077 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7788 (ttm110) cc_final: 0.7441 (ttm110) outliers start: 174 outliers final: 104 residues processed: 1229 average time/residue: 0.4711 time to fit residues: 873.5569 Evaluate side-chains 1256 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1127 time to evaluate : 3.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1102 VAL Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1189 SER Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain Q residue 1430 GLU Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain R residue 212 ILE Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 630 MET Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 71 ASN Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain S residue 151 VAL Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 406 MET Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 32 ASP Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain U residue 432 ASP Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 164 SER Chi-restraints excluded: chain V residue 194 VAL Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain W residue 26 ILE Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 133 THR Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 220 ARG Chi-restraints excluded: chain W residue 232 ARG Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 387 LEU Chi-restraints excluded: chain W residue 438 LYS Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 230 VAL Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 304 ILE Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 448 ASP Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 95 ASP Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 113 LYS Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 167 THR Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Chi-restraints excluded: chain Y residue 445 SER Chi-restraints excluded: chain Y residue 449 ASP Chi-restraints excluded: chain Z residue 294 VAL Chi-restraints excluded: chain Z residue 302 SER Chi-restraints excluded: chain Z residue 305 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 117 optimal weight: 2.9990 chunk 315 optimal weight: 0.9980 chunk 69 optimal weight: 0.9990 chunk 205 optimal weight: 1.9990 chunk 86 optimal weight: 1.9990 chunk 350 optimal weight: 1.9990 chunk 290 optimal weight: 0.8980 chunk 162 optimal weight: 0.8980 chunk 29 optimal weight: 0.6980 chunk 115 optimal weight: 2.9990 chunk 183 optimal weight: 0.7980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1079 ASN Q1110 ASN Q1180 ASN Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 613 HIS ** R 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 248 ASN V 341 ASN W 47 GLN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 373 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7815 moved from start: 0.3868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 29139 Z= 0.225 Angle : 0.628 16.077 39425 Z= 0.309 Chirality : 0.044 0.174 4626 Planarity : 0.004 0.075 5049 Dihedral : 7.445 154.841 4012 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 13.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 5.19 % Allowed : 26.74 % Favored : 68.07 % 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: 0.14 (0.14), residues: 3626 helix: 0.81 (0.14), residues: 1516 sheet: 0.16 (0.21), residues: 595 loop : -0.57 (0.16), residues: 1515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP Q1361 HIS 0.005 0.001 HIS X 357 PHE 0.022 0.001 PHE X 102 TYR 0.026 0.002 TYR Q1198 ARG 0.009 0.001 ARG T 413 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1306 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1142 time to evaluate : 3.196 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 960 GLN cc_start: 0.8331 (mm-40) cc_final: 0.8012 (mm-40) REVERT: Q 1005 MET cc_start: 0.6782 (mmp) cc_final: 0.6087 (mmp) REVERT: Q 1023 ASP cc_start: 0.7595 (t0) cc_final: 0.7050 (t0) REVERT: Q 1027 SER cc_start: 0.8695 (m) cc_final: 0.8133 (p) REVERT: Q 1112 LYS cc_start: 0.8882 (mttp) cc_final: 0.8517 (mttm) REVERT: Q 1142 ARG cc_start: 0.8134 (mtm-85) cc_final: 0.7599 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8489 (tt) cc_final: 0.7741 (mp) REVERT: Q 1150 LYS cc_start: 0.8508 (tttm) cc_final: 0.7635 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6750 (mp0) REVERT: Q 1173 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7131 (mp0) REVERT: Q 1195 LYS cc_start: 0.7975 (tppt) cc_final: 0.7115 (tppt) REVERT: Q 1208 ARG cc_start: 0.8716 (ttm170) cc_final: 0.7534 (mtp180) REVERT: Q 1222 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7402 (tm-30) REVERT: Q 1230 THR cc_start: 0.8608 (m) cc_final: 0.8307 (p) REVERT: Q 1231 ASN cc_start: 0.8573 (t0) cc_final: 0.8232 (t0) REVERT: Q 1239 ASP cc_start: 0.8337 (t70) cc_final: 0.8135 (t70) REVERT: Q 1241 LEU cc_start: 0.9106 (tp) cc_final: 0.8801 (tp) REVERT: Q 1242 ILE cc_start: 0.8877 (mt) cc_final: 0.8650 (tp) REVERT: Q 1248 ASP cc_start: 0.7283 (t70) cc_final: 0.6737 (t0) REVERT: Q 1256 ASN cc_start: 0.8321 (m-40) cc_final: 0.7991 (m-40) REVERT: Q 1261 LYS cc_start: 0.8601 (mttt) cc_final: 0.8267 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7708 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8555 (m-30) cc_final: 0.7791 (m-30) REVERT: Q 1276 GLU cc_start: 0.8234 (tp30) cc_final: 0.7970 (tp30) REVERT: Q 1291 MET cc_start: 0.7971 (tpt) cc_final: 0.7693 (tpt) REVERT: Q 1293 ARG cc_start: 0.7450 (mmm-85) cc_final: 0.6760 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8043 (mt) cc_final: 0.7575 (mm) REVERT: Q 1302 ARG cc_start: 0.8010 (ttt180) cc_final: 0.7515 (mtp-110) REVERT: Q 1305 ASP cc_start: 0.8797 (m-30) cc_final: 0.8500 (m-30) REVERT: Q 1314 GLU cc_start: 0.4448 (OUTLIER) cc_final: 0.2946 (mm-30) REVERT: Q 1324 MET cc_start: 0.6255 (mmm) cc_final: 0.5983 (mmm) REVERT: Q 1331 MET cc_start: 0.7846 (tpp) cc_final: 0.7314 (tpp) REVERT: Q 1334 TYR cc_start: 0.7791 (p90) cc_final: 0.7009 (p90) REVERT: Q 1335 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7820 (mp) REVERT: Q 1337 TYR cc_start: 0.7224 (t80) cc_final: 0.6846 (t80) REVERT: R 35 ASN cc_start: 0.8846 (t0) cc_final: 0.8619 (m-40) REVERT: R 55 ASN cc_start: 0.8546 (p0) cc_final: 0.8309 (p0) REVERT: R 70 PHE cc_start: 0.7691 (t80) cc_final: 0.7464 (t80) REVERT: R 112 GLU cc_start: 0.8738 (tm-30) cc_final: 0.8463 (tm-30) REVERT: R 138 GLU cc_start: 0.6848 (tt0) cc_final: 0.6616 (pp20) REVERT: R 156 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7650 (pm20) REVERT: R 182 LYS cc_start: 0.9065 (mmmm) cc_final: 0.8766 (mmmm) REVERT: R 193 ASP cc_start: 0.7214 (m-30) cc_final: 0.6795 (m-30) REVERT: R 218 GLN cc_start: 0.8124 (mp10) cc_final: 0.7676 (mp10) REVERT: R 230 LYS cc_start: 0.8494 (tttt) cc_final: 0.7851 (tttt) REVERT: R 231 TYR cc_start: 0.8317 (m-80) cc_final: 0.7889 (m-80) REVERT: R 238 MET cc_start: 0.7634 (tpp) cc_final: 0.7275 (tpt) REVERT: R 244 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.6957 (mp0) REVERT: R 246 MET cc_start: 0.8480 (ttp) cc_final: 0.8010 (ttp) REVERT: R 251 CYS cc_start: 0.7598 (OUTLIER) cc_final: 0.6827 (m) REVERT: R 260 ASP cc_start: 0.7814 (m-30) cc_final: 0.7523 (p0) REVERT: R 270 LEU cc_start: 0.9071 (mm) cc_final: 0.8865 (pp) REVERT: R 592 HIS cc_start: 0.8134 (t-90) cc_final: 0.7126 (t-90) REVERT: R 610 HIS cc_start: 0.8323 (m90) cc_final: 0.7821 (m-70) REVERT: R 612 MET cc_start: 0.7675 (tpp) cc_final: 0.7256 (tpp) REVERT: R 617 GLU cc_start: 0.7765 (mm-30) cc_final: 0.7513 (mt-10) REVERT: R 627 GLN cc_start: 0.8239 (pt0) cc_final: 0.7980 (pt0) REVERT: R 643 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7466 (mm-30) REVERT: R 647 LEU cc_start: 0.8326 (mp) cc_final: 0.7948 (mp) REVERT: R 648 LYS cc_start: 0.8292 (mttp) cc_final: 0.8009 (mtpp) REVERT: R 661 SER cc_start: 0.8752 (m) cc_final: 0.8322 (p) REVERT: R 664 MET cc_start: 0.8525 (mtm) cc_final: 0.8097 (mtp) REVERT: R 681 LYS cc_start: 0.8945 (tptt) cc_final: 0.8684 (tttt) REVERT: R 699 THR cc_start: 0.7930 (OUTLIER) cc_final: 0.7445 (p) REVERT: R 721 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7893 (tp30) REVERT: R 722 GLU cc_start: 0.8087 (pp20) cc_final: 0.7559 (pp20) REVERT: R 723 GLN cc_start: 0.8382 (mm-40) cc_final: 0.7821 (mm-40) REVERT: R 724 TYR cc_start: 0.8702 (t80) cc_final: 0.7924 (t80) REVERT: R 728 VAL cc_start: 0.8891 (t) cc_final: 0.8674 (m) REVERT: R 729 ILE cc_start: 0.6560 (OUTLIER) cc_final: 0.6218 (tp) REVERT: S 72 LYS cc_start: 0.8808 (mttp) cc_final: 0.8581 (mttp) REVERT: S 140 TYR cc_start: 0.8562 (t80) cc_final: 0.8055 (t80) REVERT: S 145 LYS cc_start: 0.8646 (tppp) cc_final: 0.8206 (tppp) REVERT: T 56 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7624 (mm-30) REVERT: T 95 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7963 (mm-30) REVERT: T 108 SER cc_start: 0.8557 (m) cc_final: 0.8127 (m) REVERT: T 122 MET cc_start: 0.8037 (tpp) cc_final: 0.7674 (tpp) REVERT: T 134 LYS cc_start: 0.8284 (mmmt) cc_final: 0.7969 (mmmt) REVERT: T 177 LYS cc_start: 0.8284 (tttt) cc_final: 0.7750 (mtpp) REVERT: T 178 THR cc_start: 0.8875 (m) cc_final: 0.8583 (t) REVERT: T 193 LYS cc_start: 0.8343 (mmmt) cc_final: 0.7957 (mmmt) REVERT: T 230 VAL cc_start: 0.8910 (p) cc_final: 0.8635 (m) REVERT: T 240 LYS cc_start: 0.8249 (ttmt) cc_final: 0.8009 (ttmt) REVERT: T 251 ASP cc_start: 0.7935 (m-30) cc_final: 0.7486 (m-30) REVERT: T 273 LEU cc_start: 0.7530 (tp) cc_final: 0.7306 (tt) REVERT: T 279 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7240 (pt0) REVERT: T 295 TYR cc_start: 0.8506 (m-80) cc_final: 0.8068 (m-80) REVERT: T 323 TYR cc_start: 0.8249 (t80) cc_final: 0.7980 (t80) REVERT: T 331 ASN cc_start: 0.8295 (OUTLIER) cc_final: 0.8018 (p0) REVERT: T 371 ARG cc_start: 0.7809 (mtp-110) cc_final: 0.7537 (ptm-80) REVERT: T 381 ARG cc_start: 0.8478 (ttt-90) cc_final: 0.8035 (ttm-80) REVERT: T 382 THR cc_start: 0.8559 (p) cc_final: 0.7918 (p) REVERT: T 385 GLU cc_start: 0.8282 (pt0) cc_final: 0.7582 (pp20) REVERT: T 389 THR cc_start: 0.8523 (m) cc_final: 0.8244 (p) REVERT: T 391 GLU cc_start: 0.8353 (tp30) cc_final: 0.8005 (mm-30) REVERT: T 395 VAL cc_start: 0.8381 (t) cc_final: 0.8002 (p) REVERT: T 396 GLU cc_start: 0.7521 (pt0) cc_final: 0.7315 (pt0) REVERT: T 401 ASP cc_start: 0.8347 (m-30) cc_final: 0.7273 (m-30) REVERT: T 417 GLN cc_start: 0.8011 (mt0) cc_final: 0.7666 (mt0) REVERT: T 431 ARG cc_start: 0.7563 (mtm180) cc_final: 0.7028 (mtm110) REVERT: T 434 ILE cc_start: 0.7475 (mt) cc_final: 0.6958 (mt) REVERT: T 438 ASP cc_start: 0.8111 (m-30) cc_final: 0.7589 (m-30) REVERT: T 441 GLU cc_start: 0.8066 (tp30) cc_final: 0.7765 (tp30) REVERT: T 456 LEU cc_start: 0.8944 (tp) cc_final: 0.8303 (mt) REVERT: T 457 GLU cc_start: 0.8320 (mt-10) cc_final: 0.7993 (mm-30) REVERT: U 26 ILE cc_start: 0.8346 (mt) cc_final: 0.8136 (mm) REVERT: U 29 LEU cc_start: 0.7953 (mp) cc_final: 0.7668 (mp) REVERT: U 38 ARG cc_start: 0.7871 (mtt90) cc_final: 0.7494 (mpp80) REVERT: U 42 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7475 (mt-10) REVERT: U 60 MET cc_start: 0.8535 (ttm) cc_final: 0.8213 (mtm) REVERT: U 86 MET cc_start: 0.7967 (mmm) cc_final: 0.7435 (mmm) REVERT: U 94 LYS cc_start: 0.8763 (tppt) cc_final: 0.8281 (tptp) REVERT: U 104 SER cc_start: 0.8679 (m) cc_final: 0.8273 (t) REVERT: U 105 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7092 (mt-10) REVERT: U 110 GLU cc_start: 0.7860 (pp20) cc_final: 0.7469 (pp20) REVERT: U 130 LYS cc_start: 0.8427 (mtmm) cc_final: 0.8183 (mtmm) REVERT: U 139 GLU cc_start: 0.7510 (tp30) cc_final: 0.6763 (tp30) REVERT: U 161 LYS cc_start: 0.8562 (ptmm) cc_final: 0.7346 (ptmm) REVERT: U 166 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.6958 (tp30) REVERT: U 176 ILE cc_start: 0.8267 (mt) cc_final: 0.8019 (mt) REVERT: U 180 THR cc_start: 0.8455 (m) cc_final: 0.8164 (p) REVERT: U 182 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7665 (tm-30) REVERT: U 188 ASP cc_start: 0.8041 (m-30) cc_final: 0.7557 (m-30) REVERT: U 193 ASP cc_start: 0.7857 (t0) cc_final: 0.7326 (t0) REVERT: U 198 LYS cc_start: 0.8459 (tttm) cc_final: 0.8147 (tttm) REVERT: U 221 PHE cc_start: 0.7160 (m-80) cc_final: 0.6628 (m-80) REVERT: U 238 THR cc_start: 0.8640 (m) cc_final: 0.8388 (t) REVERT: U 254 PHE cc_start: 0.8035 (p90) cc_final: 0.7722 (p90) REVERT: U 265 ILE cc_start: 0.8815 (mp) cc_final: 0.8562 (mm) REVERT: U 272 GLN cc_start: 0.7980 (tp40) cc_final: 0.7511 (tp40) REVERT: U 276 LYS cc_start: 0.8928 (tptt) cc_final: 0.8449 (tptm) REVERT: U 281 LYS cc_start: 0.8813 (tttm) cc_final: 0.8460 (ttmm) REVERT: U 285 LYS cc_start: 0.8298 (mttp) cc_final: 0.7588 (mttp) REVERT: U 313 LEU cc_start: 0.8732 (mt) cc_final: 0.8470 (mp) REVERT: U 315 ASP cc_start: 0.8187 (t0) cc_final: 0.7871 (t0) REVERT: U 321 VAL cc_start: 0.8743 (t) cc_final: 0.8472 (p) REVERT: U 338 LYS cc_start: 0.8770 (mttt) cc_final: 0.8500 (mtpp) REVERT: U 339 SER cc_start: 0.8940 (m) cc_final: 0.8476 (t) REVERT: U 349 ASP cc_start: 0.8585 (t0) cc_final: 0.8182 (m-30) REVERT: U 362 GLN cc_start: 0.7815 (tt0) cc_final: 0.7566 (tp-100) REVERT: U 365 LYS cc_start: 0.8796 (ttpt) cc_final: 0.8465 (ttmt) REVERT: U 376 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7886 (mm-30) REVERT: U 389 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8638 (mmmt) REVERT: U 399 SER cc_start: 0.8270 (m) cc_final: 0.8010 (p) REVERT: U 400 SER cc_start: 0.8361 (t) cc_final: 0.7933 (m) REVERT: U 404 SER cc_start: 0.8823 (t) cc_final: 0.8482 (m) REVERT: U 411 MET cc_start: 0.7007 (OUTLIER) cc_final: 0.6719 (mpt) REVERT: U 424 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7902 (mmtt) REVERT: U 438 LYS cc_start: 0.8436 (mtpp) cc_final: 0.8183 (mtpp) REVERT: U 439 TYR cc_start: 0.7522 (m-10) cc_final: 0.7102 (m-10) REVERT: U 444 GLU cc_start: 0.7864 (tp30) cc_final: 0.7284 (tp30) REVERT: U 455 GLN cc_start: 0.8056 (tp40) cc_final: 0.7812 (tp40) REVERT: V 30 ILE cc_start: 0.8418 (mt) cc_final: 0.8114 (mm) REVERT: V 31 LYS cc_start: 0.8155 (mmpt) cc_final: 0.7692 (mmtm) REVERT: V 35 LEU cc_start: 0.8315 (mp) cc_final: 0.7834 (mm) REVERT: V 37 GLU cc_start: 0.7891 (pm20) cc_final: 0.7323 (mp0) REVERT: V 52 ILE cc_start: 0.8636 (mp) cc_final: 0.8246 (mm) REVERT: V 56 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7305 (mm-30) REVERT: V 69 LYS cc_start: 0.7799 (mtmm) cc_final: 0.7566 (mtmm) REVERT: V 95 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7342 (mt-10) REVERT: V 99 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7856 (mtpp) REVERT: V 109 GLU cc_start: 0.8318 (mt-10) cc_final: 0.8101 (tt0) REVERT: V 114 GLU cc_start: 0.7783 (mt-10) cc_final: 0.7213 (mt-10) REVERT: V 127 ARG cc_start: 0.8106 (ttp-170) cc_final: 0.7814 (ttm110) REVERT: V 132 ARG cc_start: 0.8092 (tpp80) cc_final: 0.7750 (tpp80) REVERT: V 133 ILE cc_start: 0.8794 (mt) cc_final: 0.8465 (tt) REVERT: V 144 VAL cc_start: 0.8330 (t) cc_final: 0.7985 (m) REVERT: V 146 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7236 (pp20) REVERT: V 148 THR cc_start: 0.8582 (OUTLIER) cc_final: 0.8300 (p) REVERT: V 167 ILE cc_start: 0.8517 (mt) cc_final: 0.8046 (mp) REVERT: V 187 GLU cc_start: 0.7978 (mt-10) cc_final: 0.7443 (mt-10) REVERT: V 203 GLU cc_start: 0.7602 (tt0) cc_final: 0.7133 (tt0) REVERT: V 218 TYR cc_start: 0.8599 (m-80) cc_final: 0.8148 (m-80) REVERT: V 222 PHE cc_start: 0.8019 (m-80) cc_final: 0.7725 (m-10) REVERT: V 253 ASP cc_start: 0.7286 (m-30) cc_final: 0.6998 (m-30) REVERT: V 254 VAL cc_start: 0.8694 (t) cc_final: 0.8423 (m) REVERT: V 312 GLU cc_start: 0.8253 (mm-30) cc_final: 0.7709 (mm-30) REVERT: V 318 ILE cc_start: 0.8545 (tp) cc_final: 0.8271 (tt) REVERT: V 325 ASN cc_start: 0.8315 (t0) cc_final: 0.7640 (t0) REVERT: V 326 LYS cc_start: 0.8506 (tmmt) cc_final: 0.8261 (tttt) REVERT: V 329 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7351 (mm-30) REVERT: V 336 VAL cc_start: 0.8158 (m) cc_final: 0.7293 (t) REVERT: V 379 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8176 (mt-10) REVERT: V 403 LEU cc_start: 0.8807 (mt) cc_final: 0.8557 (mm) REVERT: V 418 LEU cc_start: 0.8810 (tp) cc_final: 0.8579 (tp) REVERT: V 443 LYS cc_start: 0.8270 (mtmm) cc_final: 0.7854 (mtmm) REVERT: V 450 LYS cc_start: 0.7657 (mtmt) cc_final: 0.7099 (mttm) REVERT: V 453 THR cc_start: 0.8609 (m) cc_final: 0.8244 (p) REVERT: V 454 LYS cc_start: 0.8768 (mptt) cc_final: 0.8281 (mmtt) REVERT: W 42 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7479 (mt-10) REVERT: W 45 VAL cc_start: 0.8626 (OUTLIER) cc_final: 0.8398 (p) REVERT: W 66 ILE cc_start: 0.8602 (OUTLIER) cc_final: 0.8369 (mm) REVERT: W 86 MET cc_start: 0.7513 (mmm) cc_final: 0.7221 (mmm) REVERT: W 113 LYS cc_start: 0.8544 (mttp) cc_final: 0.8028 (mtpp) REVERT: W 131 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6718 (mt-10) REVERT: W 146 ASP cc_start: 0.7824 (m-30) cc_final: 0.7580 (m-30) REVERT: W 157 LYS cc_start: 0.8412 (mttm) cc_final: 0.8120 (mttp) REVERT: W 159 THR cc_start: 0.8497 (m) cc_final: 0.7933 (p) REVERT: W 164 ASP cc_start: 0.8622 (t0) cc_final: 0.8323 (t0) REVERT: W 193 ASP cc_start: 0.7906 (t0) cc_final: 0.7656 (t0) REVERT: W 200 THR cc_start: 0.8472 (OUTLIER) cc_final: 0.7839 (p) REVERT: W 229 LEU cc_start: 0.8628 (tp) cc_final: 0.8348 (tp) REVERT: W 231 LYS cc_start: 0.8317 (mttm) cc_final: 0.8100 (mmmm) REVERT: W 235 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.8128 (m) REVERT: W 246 VAL cc_start: 0.8472 (p) cc_final: 0.8254 (m) REVERT: W 261 ASP cc_start: 0.7824 (t0) cc_final: 0.7363 (t0) REVERT: W 264 GLU cc_start: 0.7624 (mt-10) cc_final: 0.6840 (mt-10) REVERT: W 271 ASP cc_start: 0.7701 (m-30) cc_final: 0.7403 (m-30) REVERT: W 275 THR cc_start: 0.8689 (t) cc_final: 0.8442 (p) REVERT: W 281 LYS cc_start: 0.8854 (tttm) cc_final: 0.8366 (tppt) REVERT: W 302 ASP cc_start: 0.8245 (t0) cc_final: 0.7983 (t0) REVERT: W 306 PHE cc_start: 0.8289 (m-80) cc_final: 0.7940 (m-80) REVERT: W 310 ASN cc_start: 0.7907 (m-40) cc_final: 0.7668 (m-40) REVERT: W 326 ASN cc_start: 0.8633 (p0) cc_final: 0.8359 (p0) REVERT: W 338 LYS cc_start: 0.8393 (mtpp) cc_final: 0.8173 (mttm) REVERT: W 365 LYS cc_start: 0.9051 (tmmt) cc_final: 0.8737 (tmmt) REVERT: W 367 ILE cc_start: 0.8542 (mt) cc_final: 0.8189 (tt) REVERT: W 375 GLU cc_start: 0.8127 (tp30) cc_final: 0.7657 (tp30) REVERT: W 377 VAL cc_start: 0.8727 (t) cc_final: 0.8225 (m) REVERT: W 393 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7859 (mm-30) REVERT: W 414 LYS cc_start: 0.8799 (mttt) cc_final: 0.8503 (mmtt) REVERT: W 424 LYS cc_start: 0.8629 (ptpt) cc_final: 0.8399 (ptpt) REVERT: W 432 ASP cc_start: 0.6472 (p0) cc_final: 0.6157 (p0) REVERT: W 438 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8569 (pttt) REVERT: W 440 VAL cc_start: 0.9017 (t) cc_final: 0.8782 (p) REVERT: X 95 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7880 (mm-30) REVERT: X 123 GLU cc_start: 0.8261 (pt0) cc_final: 0.7845 (tt0) REVERT: X 125 PHE cc_start: 0.7875 (m-80) cc_final: 0.7641 (t80) REVERT: X 141 GLU cc_start: 0.7350 (pm20) cc_final: 0.6950 (pm20) REVERT: X 171 LYS cc_start: 0.8298 (ptmt) cc_final: 0.8017 (ptmt) REVERT: X 186 TYR cc_start: 0.8482 (t80) cc_final: 0.8201 (t80) REVERT: X 189 ILE cc_start: 0.9107 (mm) cc_final: 0.8842 (mt) REVERT: X 198 ASP cc_start: 0.7434 (m-30) cc_final: 0.7092 (m-30) REVERT: X 201 TYR cc_start: 0.7380 (t80) cc_final: 0.6934 (t80) REVERT: X 205 ASN cc_start: 0.8272 (m-40) cc_final: 0.8058 (t0) REVERT: X 211 ARG cc_start: 0.7781 (ttt-90) cc_final: 0.7430 (ttt-90) REVERT: X 212 VAL cc_start: 0.8612 (t) cc_final: 0.8177 (t) REVERT: X 228 GLU cc_start: 0.7358 (pm20) cc_final: 0.6816 (pm20) REVERT: X 239 LYS cc_start: 0.8191 (ptpt) cc_final: 0.7927 (ptpp) REVERT: X 245 GLN cc_start: 0.7801 (tp40) cc_final: 0.7439 (tp40) REVERT: X 251 ASP cc_start: 0.7805 (m-30) cc_final: 0.7373 (m-30) REVERT: X 258 ARG cc_start: 0.7158 (mmm160) cc_final: 0.6801 (mmm160) REVERT: X 263 GLN cc_start: 0.7021 (tm-30) cc_final: 0.6429 (tm-30) REVERT: X 265 VAL cc_start: 0.8730 (OUTLIER) cc_final: 0.8517 (t) REVERT: X 269 MET cc_start: 0.8426 (tpp) cc_final: 0.7990 (tpp) REVERT: X 274 LYS cc_start: 0.7898 (tmmt) cc_final: 0.7647 (ttmt) REVERT: X 277 LYS cc_start: 0.8682 (ttmm) cc_final: 0.8424 (mtmt) REVERT: X 282 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6866 (tp30) REVERT: X 290 LYS cc_start: 0.8457 (tppt) cc_final: 0.7751 (tppt) REVERT: X 328 LEU cc_start: 0.8795 (mt) cc_final: 0.8493 (mm) REVERT: X 341 ASN cc_start: 0.8500 (p0) cc_final: 0.8253 (p0) REVERT: X 362 ASP cc_start: 0.7823 (OUTLIER) cc_final: 0.7360 (p0) REVERT: X 363 LEU cc_start: 0.8313 (tp) cc_final: 0.8010 (tp) REVERT: X 365 ASP cc_start: 0.8476 (t0) cc_final: 0.8107 (t0) REVERT: X 378 ASP cc_start: 0.7993 (p0) cc_final: 0.7486 (t0) REVERT: X 380 ILE cc_start: 0.8719 (mt) cc_final: 0.8499 (tt) REVERT: X 385 GLU cc_start: 0.8273 (pp20) cc_final: 0.7878 (pp20) REVERT: X 391 GLU cc_start: 0.8764 (tt0) cc_final: 0.7954 (tp30) REVERT: X 392 ARG cc_start: 0.8634 (mtm110) cc_final: 0.8388 (mpp80) REVERT: X 401 ASP cc_start: 0.7920 (m-30) cc_final: 0.7681 (m-30) REVERT: X 406 MET cc_start: 0.8375 (mtp) cc_final: 0.7914 (mtp) REVERT: X 409 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7566 (mm-30) REVERT: X 418 LEU cc_start: 0.8880 (tp) cc_final: 0.8659 (mp) REVERT: X 443 LYS cc_start: 0.8346 (tmmt) cc_final: 0.8000 (ttmm) REVERT: X 454 LYS cc_start: 0.8359 (tmmt) cc_final: 0.7367 (tmmt) REVERT: X 457 GLU cc_start: 0.7747 (pp20) cc_final: 0.7484 (pp20) REVERT: X 458 THR cc_start: 0.8188 (m) cc_final: 0.7602 (p) REVERT: Y 20 ILE cc_start: 0.7899 (OUTLIER) cc_final: 0.7670 (mm) REVERT: Y 59 LYS cc_start: 0.8453 (mmmt) cc_final: 0.8152 (tptp) REVERT: Y 66 ILE cc_start: 0.8763 (mp) cc_final: 0.8560 (mp) REVERT: Y 105 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7375 (mp0) REVERT: Y 111 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7626 (tp) REVERT: Y 113 LYS cc_start: 0.8374 (ptpp) cc_final: 0.7942 (mtmm) REVERT: Y 136 ILE cc_start: 0.8463 (mt) cc_final: 0.8089 (tp) REVERT: Y 162 THR cc_start: 0.8363 (p) cc_final: 0.7791 (t) REVERT: Y 164 ASP cc_start: 0.7998 (m-30) cc_final: 0.7722 (m-30) REVERT: Y 166 GLU cc_start: 0.6472 (tm-30) cc_final: 0.6117 (tm-30) REVERT: Y 167 THR cc_start: 0.7316 (OUTLIER) cc_final: 0.5835 (p) REVERT: Y 175 MET cc_start: 0.9044 (tpp) cc_final: 0.8310 (tpp) REVERT: Y 182 GLU cc_start: 0.8133 (pt0) cc_final: 0.7800 (tm-30) REVERT: Y 229 LEU cc_start: 0.8326 (tp) cc_final: 0.8120 (tp) REVERT: Y 254 PHE cc_start: 0.7876 (p90) cc_final: 0.7669 (p90) REVERT: Y 266 ARG cc_start: 0.7147 (mtm-85) cc_final: 0.6884 (mtm-85) REVERT: Y 271 ASP cc_start: 0.8105 (t0) cc_final: 0.7686 (t0) REVERT: Y 272 GLN cc_start: 0.8315 (mt0) cc_final: 0.8080 (tt0) REVERT: Y 273 ILE cc_start: 0.8571 (mt) cc_final: 0.8358 (tt) REVERT: Y 274 ASN cc_start: 0.8505 (m-40) cc_final: 0.7969 (m-40) REVERT: Y 277 VAL cc_start: 0.8349 (t) cc_final: 0.8053 (p) REVERT: Y 287 GLU cc_start: 0.7719 (pm20) cc_final: 0.7467 (pm20) REVERT: Y 322 MET cc_start: 0.8663 (mtp) cc_final: 0.8454 (mtm) REVERT: Y 327 ARG cc_start: 0.7678 (ttm-80) cc_final: 0.7386 (ttm-80) REVERT: Y 338 LYS cc_start: 0.8444 (mtpp) cc_final: 0.8097 (mttm) REVERT: Y 339 SER cc_start: 0.8357 (t) cc_final: 0.7927 (p) REVERT: Y 370 ILE cc_start: 0.9056 (mt) cc_final: 0.8810 (mt) REVERT: Y 373 GLN cc_start: 0.8788 (tt0) cc_final: 0.8421 (mm-40) REVERT: Y 384 LEU cc_start: 0.8919 (tp) cc_final: 0.8690 (tt) REVERT: Y 389 LYS cc_start: 0.8777 (ttpt) cc_final: 0.8254 (mmmm) REVERT: Y 390 THR cc_start: 0.8743 (p) cc_final: 0.8447 (p) REVERT: Y 393 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7824 (mt-10) REVERT: Y 407 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8247 (tp40) REVERT: Y 411 MET cc_start: 0.8586 (mtp) cc_final: 0.8332 (mtp) REVERT: Y 412 LYS cc_start: 0.8940 (mmmt) cc_final: 0.8647 (tptm) REVERT: Y 413 ARG cc_start: 0.8062 (tmm-80) cc_final: 0.7833 (tmm-80) REVERT: Y 420 VAL cc_start: 0.8822 (OUTLIER) cc_final: 0.8295 (m) REVERT: Y 422 ASP cc_start: 0.8168 (m-30) cc_final: 0.7942 (t70) REVERT: Y 424 LYS cc_start: 0.8502 (mtmm) cc_final: 0.8171 (mtmm) REVERT: Y 441 GLN cc_start: 0.8369 (mm110) cc_final: 0.7961 (mt0) REVERT: Y 444 GLU cc_start: 0.7689 (mt-10) cc_final: 0.6942 (tm-30) REVERT: Y 456 ILE cc_start: 0.8827 (mt) cc_final: 0.8281 (mt) REVERT: Z 310 ARG cc_start: 0.7941 (mtt-85) cc_final: 0.7097 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7686 (ttm110) cc_final: 0.7427 (ttm110) outliers start: 164 outliers final: 109 residues processed: 1216 average time/residue: 0.4587 time to fit residues: 840.2417 Evaluate side-chains 1251 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 1114 time to evaluate : 3.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 973 THR Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1160 LYS Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1189 SER Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1296 THR Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain Q residue 1430 GLU Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 67 LEU Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 156 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 165 PHE Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain R residue 181 ASN Chi-restraints excluded: chain R residue 212 ILE Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 630 MET Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain T residue 181 LEU Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 144 GLN Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain U residue 432 ASP Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 146 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 429 SER Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain W residue 26 ILE Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 133 THR Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 220 ARG Chi-restraints excluded: chain W residue 235 VAL Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 364 ILE Chi-restraints excluded: chain W residue 382 ASP Chi-restraints excluded: chain W residue 387 LEU Chi-restraints excluded: chain W residue 438 LYS Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 88 LEU Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 417 GLN Chi-restraints excluded: chain X residue 427 GLN Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 20 ILE Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 95 ASP Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 167 THR Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 399 SER Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Chi-restraints excluded: chain Z residue 302 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 337 optimal weight: 0.5980 chunk 39 optimal weight: 0.9990 chunk 199 optimal weight: 2.9990 chunk 255 optimal weight: 1.9990 chunk 198 optimal weight: 2.9990 chunk 294 optimal weight: 0.9980 chunk 195 optimal weight: 0.9990 chunk 348 optimal weight: 2.9990 chunk 218 optimal weight: 0.0370 chunk 212 optimal weight: 0.9980 chunk 161 optimal weight: 0.0030 overall best weight: 0.5268 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1110 ASN Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 341 ASN W 47 GLN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 119 GLN W 223 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7796 moved from start: 0.3991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 29139 Z= 0.180 Angle : 0.617 16.207 39425 Z= 0.302 Chirality : 0.043 0.230 4626 Planarity : 0.004 0.069 5049 Dihedral : 7.208 157.825 4012 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 4.84 % Allowed : 27.63 % Favored : 67.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.14), residues: 3626 helix: 0.95 (0.14), residues: 1511 sheet: 0.18 (0.21), residues: 598 loop : -0.55 (0.16), residues: 1517 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP Q1361 HIS 0.003 0.001 HIS W 341 PHE 0.020 0.001 PHE X 102 TYR 0.025 0.001 TYR Q1198 ARG 0.008 0.001 ARG R 719 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1274 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1121 time to evaluate : 3.443 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 960 GLN cc_start: 0.8352 (mm-40) cc_final: 0.8008 (mm-40) REVERT: Q 1005 MET cc_start: 0.6808 (mmp) cc_final: 0.6111 (mmp) REVERT: Q 1023 ASP cc_start: 0.7605 (t0) cc_final: 0.7059 (t0) REVERT: Q 1027 SER cc_start: 0.8668 (m) cc_final: 0.8113 (p) REVERT: Q 1112 LYS cc_start: 0.8877 (mttp) cc_final: 0.8290 (ttmm) REVERT: Q 1125 CYS cc_start: 0.8692 (m) cc_final: 0.8136 (t) REVERT: Q 1142 ARG cc_start: 0.8135 (mtm-85) cc_final: 0.7592 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8486 (tt) cc_final: 0.7726 (mp) REVERT: Q 1150 LYS cc_start: 0.8462 (tttm) cc_final: 0.7544 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7098 (OUTLIER) cc_final: 0.6696 (mp0) REVERT: Q 1173 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7106 (mp0) REVERT: Q 1195 LYS cc_start: 0.7919 (tppt) cc_final: 0.7054 (tppt) REVERT: Q 1208 ARG cc_start: 0.8699 (ttm170) cc_final: 0.7551 (mtp180) REVERT: Q 1222 GLU cc_start: 0.7908 (tm-30) cc_final: 0.7382 (tm-30) REVERT: Q 1230 THR cc_start: 0.8591 (m) cc_final: 0.8310 (p) REVERT: Q 1231 ASN cc_start: 0.8563 (t0) cc_final: 0.8215 (t0) REVERT: Q 1241 LEU cc_start: 0.9091 (tp) cc_final: 0.8783 (tp) REVERT: Q 1242 ILE cc_start: 0.8843 (mt) cc_final: 0.8614 (tp) REVERT: Q 1248 ASP cc_start: 0.7264 (t70) cc_final: 0.6752 (t0) REVERT: Q 1256 ASN cc_start: 0.8393 (m-40) cc_final: 0.8023 (m-40) REVERT: Q 1261 LYS cc_start: 0.8590 (mttt) cc_final: 0.8247 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8129 (tm-30) cc_final: 0.7710 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8533 (m-30) cc_final: 0.7798 (m-30) REVERT: Q 1276 GLU cc_start: 0.8239 (tp30) cc_final: 0.7975 (tp30) REVERT: Q 1293 ARG cc_start: 0.7451 (mmm-85) cc_final: 0.6737 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8067 (mt) cc_final: 0.7565 (mm) REVERT: Q 1302 ARG cc_start: 0.8051 (ttt180) cc_final: 0.7552 (mtp-110) REVERT: Q 1305 ASP cc_start: 0.8843 (m-30) cc_final: 0.8544 (m-30) REVERT: Q 1314 GLU cc_start: 0.4357 (OUTLIER) cc_final: 0.2867 (mm-30) REVERT: Q 1324 MET cc_start: 0.6270 (mmm) cc_final: 0.6004 (mmm) REVERT: Q 1331 MET cc_start: 0.7831 (tpp) cc_final: 0.7413 (tpp) REVERT: Q 1334 TYR cc_start: 0.7678 (p90) cc_final: 0.7084 (p90) REVERT: Q 1335 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7826 (mp) REVERT: Q 1337 TYR cc_start: 0.7125 (t80) cc_final: 0.6879 (t80) REVERT: R 35 ASN cc_start: 0.8860 (t0) cc_final: 0.8238 (t0) REVERT: R 55 ASN cc_start: 0.8533 (p0) cc_final: 0.8264 (p0) REVERT: R 63 PHE cc_start: 0.7281 (m-80) cc_final: 0.6907 (m-80) REVERT: R 70 PHE cc_start: 0.7702 (t80) cc_final: 0.7482 (t80) REVERT: R 112 GLU cc_start: 0.8725 (tm-30) cc_final: 0.8471 (tm-30) REVERT: R 156 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7611 (pm20) REVERT: R 182 LYS cc_start: 0.9049 (mmmm) cc_final: 0.8770 (mmmm) REVERT: R 193 ASP cc_start: 0.7263 (m-30) cc_final: 0.6785 (m-30) REVERT: R 211 ARG cc_start: 0.7549 (ttp80) cc_final: 0.7143 (ttp80) REVERT: R 218 GLN cc_start: 0.8090 (mp10) cc_final: 0.7585 (mp10) REVERT: R 230 LYS cc_start: 0.8571 (tttt) cc_final: 0.7982 (tttt) REVERT: R 231 TYR cc_start: 0.8335 (m-80) cc_final: 0.7875 (m-80) REVERT: R 244 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.6948 (mp0) REVERT: R 246 MET cc_start: 0.8440 (ttp) cc_final: 0.8017 (ttp) REVERT: R 251 CYS cc_start: 0.7546 (OUTLIER) cc_final: 0.6754 (m) REVERT: R 252 TYR cc_start: 0.8146 (p90) cc_final: 0.7905 (p90) REVERT: R 260 ASP cc_start: 0.7805 (m-30) cc_final: 0.7567 (p0) REVERT: R 270 LEU cc_start: 0.9063 (mm) cc_final: 0.8847 (pp) REVERT: R 592 HIS cc_start: 0.8108 (t-90) cc_final: 0.7095 (t-90) REVERT: R 610 HIS cc_start: 0.8274 (m90) cc_final: 0.7796 (m-70) REVERT: R 612 MET cc_start: 0.7624 (tpp) cc_final: 0.7239 (tpp) REVERT: R 619 ILE cc_start: 0.8396 (mm) cc_final: 0.7897 (tp) REVERT: R 627 GLN cc_start: 0.8247 (pt0) cc_final: 0.7994 (pt0) REVERT: R 633 GLN cc_start: 0.8223 (mp10) cc_final: 0.7813 (mp10) REVERT: R 640 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7628 (mm-30) REVERT: R 643 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7454 (mm-30) REVERT: R 647 LEU cc_start: 0.8289 (mp) cc_final: 0.7920 (mp) REVERT: R 648 LYS cc_start: 0.8280 (mttp) cc_final: 0.7986 (mtpp) REVERT: R 661 SER cc_start: 0.8736 (m) cc_final: 0.8336 (p) REVERT: R 663 ASP cc_start: 0.8079 (m-30) cc_final: 0.7685 (m-30) REVERT: R 664 MET cc_start: 0.8461 (mtm) cc_final: 0.8045 (mtp) REVERT: R 681 LYS cc_start: 0.8925 (tptt) cc_final: 0.8694 (tttt) REVERT: R 699 THR cc_start: 0.7919 (OUTLIER) cc_final: 0.7436 (p) REVERT: R 721 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7772 (tp30) REVERT: R 722 GLU cc_start: 0.8115 (pp20) cc_final: 0.7669 (pp20) REVERT: R 723 GLN cc_start: 0.8397 (mm-40) cc_final: 0.7844 (mm-40) REVERT: R 724 TYR cc_start: 0.8684 (t80) cc_final: 0.7927 (t80) REVERT: R 728 VAL cc_start: 0.8843 (t) cc_final: 0.8641 (m) REVERT: R 729 ILE cc_start: 0.6586 (OUTLIER) cc_final: 0.6258 (tp) REVERT: S 72 LYS cc_start: 0.8829 (mttp) cc_final: 0.8560 (mttp) REVERT: S 140 TYR cc_start: 0.8531 (t80) cc_final: 0.8216 (t80) REVERT: T 56 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7612 (mm-30) REVERT: T 95 GLU cc_start: 0.8334 (mm-30) cc_final: 0.7931 (mm-30) REVERT: T 134 LYS cc_start: 0.8273 (mmmt) cc_final: 0.7955 (mmmt) REVERT: T 177 LYS cc_start: 0.8261 (tttt) cc_final: 0.7742 (mtpp) REVERT: T 178 THR cc_start: 0.8864 (m) cc_final: 0.8574 (t) REVERT: T 193 LYS cc_start: 0.8356 (mmmt) cc_final: 0.7977 (mmmt) REVERT: T 230 VAL cc_start: 0.8901 (p) cc_final: 0.8631 (m) REVERT: T 240 LYS cc_start: 0.8243 (ttmt) cc_final: 0.7991 (ttmt) REVERT: T 268 MET cc_start: 0.7617 (tpt) cc_final: 0.7324 (tpt) REVERT: T 273 LEU cc_start: 0.7541 (tp) cc_final: 0.7336 (tt) REVERT: T 279 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.7180 (pt0) REVERT: T 295 TYR cc_start: 0.8488 (m-80) cc_final: 0.8042 (m-80) REVERT: T 331 ASN cc_start: 0.8263 (OUTLIER) cc_final: 0.7996 (p0) REVERT: T 347 VAL cc_start: 0.8566 (t) cc_final: 0.8311 (p) REVERT: T 371 ARG cc_start: 0.7797 (mtp-110) cc_final: 0.7432 (ptm-80) REVERT: T 381 ARG cc_start: 0.8462 (ttt-90) cc_final: 0.7993 (ttm-80) REVERT: T 382 THR cc_start: 0.8539 (p) cc_final: 0.7888 (p) REVERT: T 385 GLU cc_start: 0.8268 (pt0) cc_final: 0.7553 (pp20) REVERT: T 389 THR cc_start: 0.8512 (m) cc_final: 0.8212 (p) REVERT: T 391 GLU cc_start: 0.8339 (tp30) cc_final: 0.7950 (mm-30) REVERT: T 395 VAL cc_start: 0.8392 (t) cc_final: 0.8188 (t) REVERT: T 401 ASP cc_start: 0.8337 (m-30) cc_final: 0.7405 (m-30) REVERT: T 413 ARG cc_start: 0.7729 (mtm-85) cc_final: 0.6949 (mtm-85) REVERT: T 417 GLN cc_start: 0.7986 (mt0) cc_final: 0.7619 (mt0) REVERT: T 431 ARG cc_start: 0.7540 (mtm180) cc_final: 0.6827 (mtm180) REVERT: T 434 ILE cc_start: 0.7493 (mt) cc_final: 0.6989 (mt) REVERT: T 438 ASP cc_start: 0.8116 (m-30) cc_final: 0.7464 (m-30) REVERT: T 441 GLU cc_start: 0.8022 (tp30) cc_final: 0.7709 (tp30) REVERT: T 457 GLU cc_start: 0.8336 (mt-10) cc_final: 0.8012 (mt-10) REVERT: U 26 ILE cc_start: 0.8334 (mt) cc_final: 0.8128 (mm) REVERT: U 29 LEU cc_start: 0.7890 (mp) cc_final: 0.7575 (mp) REVERT: U 32 ASP cc_start: 0.7529 (OUTLIER) cc_final: 0.7295 (m-30) REVERT: U 38 ARG cc_start: 0.7881 (mtt90) cc_final: 0.7489 (mpp80) REVERT: U 42 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7390 (mt-10) REVERT: U 60 MET cc_start: 0.8532 (ttm) cc_final: 0.8211 (mtm) REVERT: U 86 MET cc_start: 0.7917 (mmm) cc_final: 0.7329 (mmm) REVERT: U 94 LYS cc_start: 0.8760 (tppt) cc_final: 0.8275 (tptp) REVERT: U 104 SER cc_start: 0.8681 (m) cc_final: 0.8240 (t) REVERT: U 105 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7024 (mt-10) REVERT: U 110 GLU cc_start: 0.7861 (pp20) cc_final: 0.7457 (pp20) REVERT: U 123 LYS cc_start: 0.8329 (mttp) cc_final: 0.8083 (mttp) REVERT: U 130 LYS cc_start: 0.8406 (mtmm) cc_final: 0.8156 (mtmm) REVERT: U 139 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.6754 (tp30) REVERT: U 161 LYS cc_start: 0.8538 (ptmm) cc_final: 0.7931 (ptmm) REVERT: U 166 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.6972 (tp30) REVERT: U 176 ILE cc_start: 0.8221 (mt) cc_final: 0.7987 (mt) REVERT: U 180 THR cc_start: 0.8402 (m) cc_final: 0.8127 (p) REVERT: U 182 GLU cc_start: 0.7990 (tm-30) cc_final: 0.7640 (tm-30) REVERT: U 188 ASP cc_start: 0.8025 (m-30) cc_final: 0.7173 (m-30) REVERT: U 193 ASP cc_start: 0.7846 (t0) cc_final: 0.7319 (t0) REVERT: U 198 LYS cc_start: 0.8458 (tttm) cc_final: 0.8153 (tttm) REVERT: U 221 PHE cc_start: 0.7133 (m-80) cc_final: 0.6900 (m-80) REVERT: U 238 THR cc_start: 0.8625 (m) cc_final: 0.8387 (t) REVERT: U 245 ASP cc_start: 0.8392 (m-30) cc_final: 0.8164 (t0) REVERT: U 254 PHE cc_start: 0.7916 (p90) cc_final: 0.7518 (p90) REVERT: U 265 ILE cc_start: 0.8807 (mp) cc_final: 0.8570 (mm) REVERT: U 272 GLN cc_start: 0.7910 (tp40) cc_final: 0.7416 (tp40) REVERT: U 276 LYS cc_start: 0.8904 (tptt) cc_final: 0.8450 (tptm) REVERT: U 281 LYS cc_start: 0.8792 (tttm) cc_final: 0.8439 (ttmm) REVERT: U 300 MET cc_start: 0.8381 (mmm) cc_final: 0.7931 (mmp) REVERT: U 313 LEU cc_start: 0.8699 (mt) cc_final: 0.8448 (mp) REVERT: U 315 ASP cc_start: 0.8199 (t0) cc_final: 0.7859 (t0) REVERT: U 321 VAL cc_start: 0.8746 (t) cc_final: 0.8462 (p) REVERT: U 338 LYS cc_start: 0.8765 (mttt) cc_final: 0.8484 (mtpp) REVERT: U 339 SER cc_start: 0.8923 (m) cc_final: 0.8497 (t) REVERT: U 349 ASP cc_start: 0.8589 (t0) cc_final: 0.8141 (m-30) REVERT: U 351 SER cc_start: 0.8534 (t) cc_final: 0.8305 (p) REVERT: U 365 LYS cc_start: 0.8793 (ttpt) cc_final: 0.8460 (ttmt) REVERT: U 374 GLU cc_start: 0.7966 (tm-30) cc_final: 0.7640 (tm-30) REVERT: U 376 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7906 (mm-30) REVERT: U 389 LYS cc_start: 0.8863 (mmmt) cc_final: 0.8656 (mmmt) REVERT: U 399 SER cc_start: 0.8240 (m) cc_final: 0.7978 (p) REVERT: U 400 SER cc_start: 0.8315 (t) cc_final: 0.7890 (m) REVERT: U 404 SER cc_start: 0.8855 (t) cc_final: 0.8518 (m) REVERT: U 411 MET cc_start: 0.6976 (OUTLIER) cc_final: 0.6686 (mpt) REVERT: U 424 LYS cc_start: 0.8177 (mmtt) cc_final: 0.7889 (mmtt) REVERT: U 438 LYS cc_start: 0.8423 (mtpp) cc_final: 0.8172 (mtpp) REVERT: U 444 GLU cc_start: 0.7856 (tp30) cc_final: 0.7272 (tp30) REVERT: U 455 GLN cc_start: 0.8022 (tp40) cc_final: 0.7792 (tp40) REVERT: V 30 ILE cc_start: 0.8344 (mt) cc_final: 0.7950 (mm) REVERT: V 31 LYS cc_start: 0.8115 (mmpt) cc_final: 0.7607 (mmtm) REVERT: V 37 GLU cc_start: 0.7854 (pm20) cc_final: 0.7283 (mp0) REVERT: V 51 GLN cc_start: 0.7949 (mm-40) cc_final: 0.7533 (mm-40) REVERT: V 52 ILE cc_start: 0.8635 (mp) cc_final: 0.8242 (mm) REVERT: V 56 GLU cc_start: 0.7818 (mt-10) cc_final: 0.7319 (mm-30) REVERT: V 69 LYS cc_start: 0.7754 (mtmm) cc_final: 0.7545 (mtmm) REVERT: V 95 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7293 (mt-10) REVERT: V 99 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.7856 (mtpp) REVERT: V 114 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7016 (mt-10) REVERT: V 127 ARG cc_start: 0.8064 (ttp-170) cc_final: 0.7739 (ttm110) REVERT: V 132 ARG cc_start: 0.8035 (tpp80) cc_final: 0.7802 (tpp80) REVERT: V 133 ILE cc_start: 0.8783 (mt) cc_final: 0.8437 (tt) REVERT: V 144 VAL cc_start: 0.8263 (t) cc_final: 0.7945 (m) REVERT: V 148 THR cc_start: 0.8539 (OUTLIER) cc_final: 0.8226 (p) REVERT: V 167 ILE cc_start: 0.8502 (mt) cc_final: 0.8231 (mp) REVERT: V 187 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7384 (mt-10) REVERT: V 194 VAL cc_start: 0.8438 (OUTLIER) cc_final: 0.7662 (t) REVERT: V 201 TYR cc_start: 0.8357 (t80) cc_final: 0.8105 (t80) REVERT: V 203 GLU cc_start: 0.7562 (tt0) cc_final: 0.7110 (tt0) REVERT: V 218 TYR cc_start: 0.8595 (m-80) cc_final: 0.8186 (m-80) REVERT: V 222 PHE cc_start: 0.7996 (m-80) cc_final: 0.7632 (m-10) REVERT: V 253 ASP cc_start: 0.7334 (m-30) cc_final: 0.7076 (m-30) REVERT: V 254 VAL cc_start: 0.8662 (t) cc_final: 0.8394 (m) REVERT: V 268 MET cc_start: 0.7652 (mmm) cc_final: 0.7224 (mmm) REVERT: V 312 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7716 (mm-30) REVERT: V 318 ILE cc_start: 0.8534 (tp) cc_final: 0.8291 (tt) REVERT: V 325 ASN cc_start: 0.8311 (t0) cc_final: 0.7655 (t0) REVERT: V 326 LYS cc_start: 0.8490 (tmmt) cc_final: 0.8276 (tttt) REVERT: V 329 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7305 (mm-30) REVERT: V 336 VAL cc_start: 0.8083 (m) cc_final: 0.7103 (t) REVERT: V 379 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8146 (mt-10) REVERT: V 400 LEU cc_start: 0.8957 (mm) cc_final: 0.8667 (mm) REVERT: V 403 LEU cc_start: 0.8784 (mt) cc_final: 0.8559 (mm) REVERT: V 418 LEU cc_start: 0.8830 (tp) cc_final: 0.8615 (tp) REVERT: V 427 GLN cc_start: 0.8078 (pt0) cc_final: 0.7789 (pt0) REVERT: V 450 LYS cc_start: 0.7665 (mtmt) cc_final: 0.7017 (mttm) REVERT: V 453 THR cc_start: 0.8607 (m) cc_final: 0.8237 (p) REVERT: V 454 LYS cc_start: 0.8763 (mptt) cc_final: 0.8275 (mmtt) REVERT: W 42 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7499 (mt-10) REVERT: W 45 VAL cc_start: 0.8652 (OUTLIER) cc_final: 0.8420 (p) REVERT: W 66 ILE cc_start: 0.8596 (OUTLIER) cc_final: 0.8369 (mm) REVERT: W 86 MET cc_start: 0.7514 (mmm) cc_final: 0.7223 (mmm) REVERT: W 113 LYS cc_start: 0.8526 (mttp) cc_final: 0.8003 (mtpp) REVERT: W 131 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6714 (mt-10) REVERT: W 146 ASP cc_start: 0.7791 (m-30) cc_final: 0.7568 (m-30) REVERT: W 159 THR cc_start: 0.8511 (m) cc_final: 0.7949 (p) REVERT: W 164 ASP cc_start: 0.8586 (t0) cc_final: 0.8326 (t0) REVERT: W 193 ASP cc_start: 0.7841 (t0) cc_final: 0.7554 (t0) REVERT: W 200 THR cc_start: 0.8465 (OUTLIER) cc_final: 0.7879 (p) REVERT: W 229 LEU cc_start: 0.8644 (tp) cc_final: 0.8357 (tp) REVERT: W 231 LYS cc_start: 0.8296 (mttm) cc_final: 0.8074 (mmmm) REVERT: W 235 VAL cc_start: 0.8360 (OUTLIER) cc_final: 0.8108 (m) REVERT: W 261 ASP cc_start: 0.7726 (t0) cc_final: 0.7268 (t0) REVERT: W 264 GLU cc_start: 0.7579 (mt-10) cc_final: 0.6737 (mt-10) REVERT: W 271 ASP cc_start: 0.7692 (m-30) cc_final: 0.7393 (m-30) REVERT: W 281 LYS cc_start: 0.8813 (tttm) cc_final: 0.8401 (tppt) REVERT: W 302 ASP cc_start: 0.8247 (t0) cc_final: 0.7992 (t0) REVERT: W 306 PHE cc_start: 0.8264 (m-80) cc_final: 0.7919 (m-80) REVERT: W 310 ASN cc_start: 0.7883 (m-40) cc_final: 0.7646 (m-40) REVERT: W 326 ASN cc_start: 0.8630 (p0) cc_final: 0.8358 (p0) REVERT: W 338 LYS cc_start: 0.8357 (mtpp) cc_final: 0.8150 (mttm) REVERT: W 365 LYS cc_start: 0.9026 (tmmt) cc_final: 0.8717 (tmmt) REVERT: W 367 ILE cc_start: 0.8520 (mt) cc_final: 0.8191 (tt) REVERT: W 375 GLU cc_start: 0.8108 (tp30) cc_final: 0.7617 (tp30) REVERT: W 377 VAL cc_start: 0.8703 (t) cc_final: 0.8142 (m) REVERT: W 389 LYS cc_start: 0.8753 (tppt) cc_final: 0.7627 (tppt) REVERT: W 393 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7834 (mm-30) REVERT: W 414 LYS cc_start: 0.8801 (mttt) cc_final: 0.8479 (mmtt) REVERT: W 424 LYS cc_start: 0.8632 (ptpt) cc_final: 0.8407 (ptpt) REVERT: W 432 ASP cc_start: 0.6366 (p0) cc_final: 0.6103 (p0) REVERT: W 438 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8560 (pttt) REVERT: X 95 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7881 (mm-30) REVERT: X 123 GLU cc_start: 0.8262 (pt0) cc_final: 0.7819 (tt0) REVERT: X 125 PHE cc_start: 0.7844 (OUTLIER) cc_final: 0.7553 (t80) REVERT: X 141 GLU cc_start: 0.7268 (pm20) cc_final: 0.6874 (pm20) REVERT: X 171 LYS cc_start: 0.8291 (ptmt) cc_final: 0.7999 (ptmt) REVERT: X 180 ARG cc_start: 0.8247 (ttm170) cc_final: 0.7997 (ttm-80) REVERT: X 186 TYR cc_start: 0.8481 (t80) cc_final: 0.8193 (t80) REVERT: X 189 ILE cc_start: 0.9107 (mm) cc_final: 0.8845 (mt) REVERT: X 198 ASP cc_start: 0.7454 (m-30) cc_final: 0.7118 (m-30) REVERT: X 205 ASN cc_start: 0.8259 (m-40) cc_final: 0.7997 (t0) REVERT: X 211 ARG cc_start: 0.7793 (ttt-90) cc_final: 0.7407 (ttt-90) REVERT: X 228 GLU cc_start: 0.7324 (pm20) cc_final: 0.7064 (pm20) REVERT: X 239 LYS cc_start: 0.8171 (ptpt) cc_final: 0.7920 (ptpp) REVERT: X 245 GLN cc_start: 0.7790 (tp40) cc_final: 0.7430 (tp40) REVERT: X 251 ASP cc_start: 0.7788 (m-30) cc_final: 0.7333 (m-30) REVERT: X 258 ARG cc_start: 0.7150 (mmm160) cc_final: 0.6776 (mmm160) REVERT: X 263 GLN cc_start: 0.6998 (tm-30) cc_final: 0.6392 (tm-30) REVERT: X 269 MET cc_start: 0.8425 (tpp) cc_final: 0.8000 (tpp) REVERT: X 274 LYS cc_start: 0.7854 (tmmt) cc_final: 0.7650 (ttmt) REVERT: X 277 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8419 (mtmt) REVERT: X 282 GLU cc_start: 0.7173 (tm-30) cc_final: 0.6810 (tp30) REVERT: X 290 LYS cc_start: 0.8469 (tppt) cc_final: 0.7775 (tppt) REVERT: X 292 VAL cc_start: 0.8827 (t) cc_final: 0.8610 (m) REVERT: X 312 GLU cc_start: 0.7817 (mp0) cc_final: 0.7453 (pm20) REVERT: X 328 LEU cc_start: 0.8765 (mt) cc_final: 0.8477 (mm) REVERT: X 341 ASN cc_start: 0.8490 (p0) cc_final: 0.8203 (p0) REVERT: X 362 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7469 (p0) REVERT: X 365 ASP cc_start: 0.8442 (t0) cc_final: 0.8046 (t0) REVERT: X 378 ASP cc_start: 0.7916 (p0) cc_final: 0.7426 (t0) REVERT: X 380 ILE cc_start: 0.8699 (mt) cc_final: 0.8476 (tt) REVERT: X 385 GLU cc_start: 0.8272 (pp20) cc_final: 0.7862 (pp20) REVERT: X 392 ARG cc_start: 0.8621 (mtm110) cc_final: 0.8336 (mpp80) REVERT: X 401 ASP cc_start: 0.7992 (m-30) cc_final: 0.7730 (m-30) REVERT: X 441 GLU cc_start: 0.7873 (tp30) cc_final: 0.7290 (tp30) REVERT: X 443 LYS cc_start: 0.8324 (tmmt) cc_final: 0.7990 (ttmm) REVERT: X 454 LYS cc_start: 0.8334 (tmmt) cc_final: 0.7365 (tmmt) REVERT: X 457 GLU cc_start: 0.7735 (pp20) cc_final: 0.7414 (pp20) REVERT: X 458 THR cc_start: 0.8172 (m) cc_final: 0.7616 (p) REVERT: Y 51 ARG cc_start: 0.8336 (mtm-85) cc_final: 0.7997 (mtp180) REVERT: Y 59 LYS cc_start: 0.8427 (mmmt) cc_final: 0.8127 (tptp) REVERT: Y 66 ILE cc_start: 0.8664 (mp) cc_final: 0.8322 (mm) REVERT: Y 113 LYS cc_start: 0.8356 (ptpp) cc_final: 0.7906 (mtmm) REVERT: Y 136 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8075 (tp) REVERT: Y 164 ASP cc_start: 0.8018 (m-30) cc_final: 0.7780 (m-30) REVERT: Y 173 ASN cc_start: 0.7949 (p0) cc_final: 0.7679 (p0) REVERT: Y 175 MET cc_start: 0.9027 (tpp) cc_final: 0.8293 (tpp) REVERT: Y 182 GLU cc_start: 0.8088 (pt0) cc_final: 0.7716 (tm-30) REVERT: Y 229 LEU cc_start: 0.8311 (tp) cc_final: 0.8081 (tp) REVERT: Y 271 ASP cc_start: 0.8128 (t0) cc_final: 0.7704 (t0) REVERT: Y 272 GLN cc_start: 0.8308 (mt0) cc_final: 0.8086 (tt0) REVERT: Y 273 ILE cc_start: 0.8570 (mt) cc_final: 0.8342 (tt) REVERT: Y 274 ASN cc_start: 0.8507 (m-40) cc_final: 0.7971 (m-40) REVERT: Y 277 VAL cc_start: 0.8342 (t) cc_final: 0.8050 (p) REVERT: Y 287 GLU cc_start: 0.7644 (pm20) cc_final: 0.7416 (pm20) REVERT: Y 322 MET cc_start: 0.8648 (mtp) cc_final: 0.8435 (mtt) REVERT: Y 327 ARG cc_start: 0.7689 (ttm-80) cc_final: 0.7428 (ttm-80) REVERT: Y 338 LYS cc_start: 0.8442 (mtpp) cc_final: 0.7967 (ttmm) REVERT: Y 339 SER cc_start: 0.8363 (t) cc_final: 0.7942 (p) REVERT: Y 350 ARG cc_start: 0.7585 (OUTLIER) cc_final: 0.7383 (mtm110) REVERT: Y 370 ILE cc_start: 0.9043 (mt) cc_final: 0.8792 (mt) REVERT: Y 373 GLN cc_start: 0.8782 (tt0) cc_final: 0.8419 (mm-40) REVERT: Y 384 LEU cc_start: 0.8904 (tp) cc_final: 0.8657 (tt) REVERT: Y 389 LYS cc_start: 0.8787 (ttpt) cc_final: 0.8255 (mmmm) REVERT: Y 390 THR cc_start: 0.8723 (p) cc_final: 0.8433 (p) REVERT: Y 393 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7835 (mt-10) REVERT: Y 407 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.8144 (tp40) REVERT: Y 411 MET cc_start: 0.8589 (mtp) cc_final: 0.8340 (mtp) REVERT: Y 412 LYS cc_start: 0.8959 (mmmt) cc_final: 0.8658 (tptm) REVERT: Y 420 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8249 (m) REVERT: Y 422 ASP cc_start: 0.8146 (m-30) cc_final: 0.7926 (t70) REVERT: Y 424 LYS cc_start: 0.8485 (mtmm) cc_final: 0.8140 (mtmm) REVERT: Y 441 GLN cc_start: 0.8378 (mm110) cc_final: 0.7949 (mt0) REVERT: Y 444 GLU cc_start: 0.7666 (mt-10) cc_final: 0.7014 (tm-30) REVERT: Y 456 ILE cc_start: 0.8816 (mt) cc_final: 0.8173 (mt) REVERT: Z 297 ARG cc_start: 0.8306 (tpp80) cc_final: 0.8054 (tpp80) REVERT: Z 310 ARG cc_start: 0.7959 (mtt-85) cc_final: 0.7137 (mmm-85) outliers start: 153 outliers final: 102 residues processed: 1188 average time/residue: 0.4948 time to fit residues: 892.8850 Evaluate side-chains 1233 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 1101 time to evaluate : 3.414 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 957 THR Chi-restraints excluded: chain Q residue 973 THR Chi-restraints excluded: chain Q residue 1034 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1189 SER Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1405 MET Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain Q residue 1430 GLU Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 67 LEU Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 156 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 165 PHE Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain R residue 181 ASN Chi-restraints excluded: chain R residue 212 ILE Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain T residue 181 LEU Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 406 MET Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 32 ASP Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 144 GLN Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain U residue 432 ASP Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 194 VAL Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 429 SER Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain V residue 461 ASN Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 133 THR Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 220 ARG Chi-restraints excluded: chain W residue 232 ARG Chi-restraints excluded: chain W residue 235 VAL Chi-restraints excluded: chain W residue 255 LEU Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 382 ASP Chi-restraints excluded: chain W residue 438 LYS Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 265 VAL Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 136 ILE Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 350 ARG Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Chi-restraints excluded: chain Y residue 445 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 215 optimal weight: 2.9990 chunk 139 optimal weight: 0.9990 chunk 208 optimal weight: 1.9990 chunk 105 optimal weight: 0.6980 chunk 68 optimal weight: 1.9990 chunk 67 optimal weight: 0.4980 chunk 221 optimal weight: 1.9990 chunk 237 optimal weight: 4.9990 chunk 172 optimal weight: 0.2980 chunk 32 optimal weight: 4.9990 chunk 274 optimal weight: 5.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 248 ASN V 271 GLN V 341 ASN W 47 GLN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 417 GLN ** Y 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7816 moved from start: 0.4198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 29139 Z= 0.231 Angle : 0.642 16.874 39425 Z= 0.317 Chirality : 0.044 0.222 4626 Planarity : 0.004 0.056 5049 Dihedral : 7.221 159.265 4012 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 13.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % Rotamer: Outliers : 5.28 % Allowed : 27.69 % Favored : 67.03 % 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: 0.20 (0.14), residues: 3626 helix: 0.90 (0.14), residues: 1511 sheet: 0.10 (0.21), residues: 606 loop : -0.54 (0.16), residues: 1509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP Q1361 HIS 0.005 0.001 HIS T 238 PHE 0.026 0.001 PHE Y 254 TYR 0.022 0.002 TYR U 337 ARG 0.007 0.001 ARG Y 425 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1306 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1139 time to evaluate : 3.339 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Q 960 GLN cc_start: 0.8318 (mm-40) cc_final: 0.7986 (mm-40) REVERT: Q 1005 MET cc_start: 0.6788 (mmp) cc_final: 0.6108 (mmp) REVERT: Q 1023 ASP cc_start: 0.7663 (t0) cc_final: 0.7115 (t0) REVERT: Q 1027 SER cc_start: 0.8654 (m) cc_final: 0.8084 (p) REVERT: Q 1112 LYS cc_start: 0.8877 (mttp) cc_final: 0.8298 (ttmm) REVERT: Q 1125 CYS cc_start: 0.8711 (m) cc_final: 0.8161 (t) REVERT: Q 1142 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7613 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8532 (tt) cc_final: 0.7806 (mp) REVERT: Q 1150 LYS cc_start: 0.8474 (tttm) cc_final: 0.7604 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6747 (mp0) REVERT: Q 1173 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7162 (mp0) REVERT: Q 1195 LYS cc_start: 0.7933 (tppt) cc_final: 0.7079 (tppt) REVERT: Q 1208 ARG cc_start: 0.8712 (ttm170) cc_final: 0.7582 (mtp180) REVERT: Q 1222 GLU cc_start: 0.7901 (tm-30) cc_final: 0.7381 (tm-30) REVERT: Q 1230 THR cc_start: 0.8609 (m) cc_final: 0.8331 (p) REVERT: Q 1231 ASN cc_start: 0.8576 (t0) cc_final: 0.8233 (t0) REVERT: Q 1241 LEU cc_start: 0.9084 (tp) cc_final: 0.8805 (tp) REVERT: Q 1242 ILE cc_start: 0.8770 (mt) cc_final: 0.8552 (tp) REVERT: Q 1248 ASP cc_start: 0.7363 (t70) cc_final: 0.6858 (t0) REVERT: Q 1256 ASN cc_start: 0.8410 (m-40) cc_final: 0.8045 (m-40) REVERT: Q 1261 LYS cc_start: 0.8627 (mttt) cc_final: 0.8270 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8133 (tm-30) cc_final: 0.7721 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8535 (m-30) cc_final: 0.7790 (m-30) REVERT: Q 1276 GLU cc_start: 0.8214 (tp30) cc_final: 0.7944 (tp30) REVERT: Q 1293 ARG cc_start: 0.7432 (mmm-85) cc_final: 0.6764 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8085 (mt) cc_final: 0.7555 (mm) REVERT: Q 1302 ARG cc_start: 0.8077 (ttt180) cc_final: 0.7563 (mtp-110) REVERT: Q 1305 ASP cc_start: 0.8850 (m-30) cc_final: 0.8545 (m-30) REVERT: Q 1314 GLU cc_start: 0.4507 (OUTLIER) cc_final: 0.3038 (mm-30) REVERT: Q 1324 MET cc_start: 0.6336 (mmm) cc_final: 0.6056 (mmm) REVERT: Q 1331 MET cc_start: 0.7774 (tpp) cc_final: 0.7338 (tpp) REVERT: Q 1334 TYR cc_start: 0.7651 (p90) cc_final: 0.6982 (p90) REVERT: Q 1335 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7862 (mp) REVERT: R 35 ASN cc_start: 0.8877 (t0) cc_final: 0.8665 (m-40) REVERT: R 55 ASN cc_start: 0.8538 (p0) cc_final: 0.8291 (p0) REVERT: R 70 PHE cc_start: 0.7735 (t80) cc_final: 0.7527 (t80) REVERT: R 112 GLU cc_start: 0.8657 (tm-30) cc_final: 0.8368 (tm-30) REVERT: R 154 LEU cc_start: 0.8201 (OUTLIER) cc_final: 0.7993 (mm) REVERT: R 156 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7657 (pm20) REVERT: R 182 LYS cc_start: 0.9120 (mmmm) cc_final: 0.8850 (mmmm) REVERT: R 191 HIS cc_start: 0.6731 (t-90) cc_final: 0.3820 (m90) REVERT: R 193 ASP cc_start: 0.7307 (m-30) cc_final: 0.6786 (m-30) REVERT: R 211 ARG cc_start: 0.7599 (ttp80) cc_final: 0.7156 (ttp80) REVERT: R 218 GLN cc_start: 0.8148 (mp10) cc_final: 0.7630 (mp10) REVERT: R 230 LYS cc_start: 0.8555 (tttt) cc_final: 0.7960 (tttt) REVERT: R 231 TYR cc_start: 0.8332 (m-80) cc_final: 0.7798 (m-80) REVERT: R 240 TYR cc_start: 0.7711 (t80) cc_final: 0.7481 (t80) REVERT: R 244 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.6769 (mp0) REVERT: R 246 MET cc_start: 0.8448 (ttp) cc_final: 0.8042 (ttp) REVERT: R 251 CYS cc_start: 0.7729 (OUTLIER) cc_final: 0.7113 (m) REVERT: R 260 ASP cc_start: 0.7901 (m-30) cc_final: 0.7443 (p0) REVERT: R 270 LEU cc_start: 0.9089 (mm) cc_final: 0.8872 (pp) REVERT: R 592 HIS cc_start: 0.8147 (t-90) cc_final: 0.7160 (t-90) REVERT: R 610 HIS cc_start: 0.8311 (m90) cc_final: 0.7831 (m-70) REVERT: R 612 MET cc_start: 0.7628 (tpp) cc_final: 0.7248 (tpp) REVERT: R 627 GLN cc_start: 0.8276 (pt0) cc_final: 0.8035 (pt0) REVERT: R 643 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7462 (mm-30) REVERT: R 647 LEU cc_start: 0.8352 (mp) cc_final: 0.7990 (mp) REVERT: R 648 LYS cc_start: 0.8301 (mttp) cc_final: 0.8014 (mtpp) REVERT: R 661 SER cc_start: 0.8769 (m) cc_final: 0.8362 (p) REVERT: R 663 ASP cc_start: 0.8163 (m-30) cc_final: 0.7731 (m-30) REVERT: R 664 MET cc_start: 0.8504 (mtm) cc_final: 0.8089 (mtp) REVERT: R 681 LYS cc_start: 0.8944 (tptt) cc_final: 0.8676 (tttt) REVERT: R 699 THR cc_start: 0.7907 (OUTLIER) cc_final: 0.7416 (p) REVERT: R 721 GLU cc_start: 0.8358 (tm-30) cc_final: 0.7888 (tp30) REVERT: R 722 GLU cc_start: 0.8111 (pp20) cc_final: 0.7523 (pp20) REVERT: R 723 GLN cc_start: 0.8413 (mm-40) cc_final: 0.7795 (mm-40) REVERT: R 724 TYR cc_start: 0.8690 (t80) cc_final: 0.7877 (t80) REVERT: R 728 VAL cc_start: 0.8838 (t) cc_final: 0.8627 (m) REVERT: R 729 ILE cc_start: 0.6578 (OUTLIER) cc_final: 0.6245 (tp) REVERT: S 72 LYS cc_start: 0.8827 (mttp) cc_final: 0.8526 (mttp) REVERT: S 140 TYR cc_start: 0.8558 (t80) cc_final: 0.8186 (t80) REVERT: T 56 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7626 (mm-30) REVERT: T 95 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7938 (mm-30) REVERT: T 134 LYS cc_start: 0.8239 (mmmt) cc_final: 0.8033 (mmmt) REVERT: T 177 LYS cc_start: 0.8279 (tttt) cc_final: 0.7751 (mtpp) REVERT: T 178 THR cc_start: 0.8881 (m) cc_final: 0.8578 (t) REVERT: T 193 LYS cc_start: 0.8379 (mmmt) cc_final: 0.7979 (mmmt) REVERT: T 230 VAL cc_start: 0.8887 (OUTLIER) cc_final: 0.8605 (m) REVERT: T 240 LYS cc_start: 0.8240 (ttmt) cc_final: 0.7975 (ttmt) REVERT: T 273 LEU cc_start: 0.7570 (tp) cc_final: 0.7344 (tt) REVERT: T 274 LYS cc_start: 0.8508 (mmtt) cc_final: 0.8216 (mmtm) REVERT: T 279 GLU cc_start: 0.7655 (OUTLIER) cc_final: 0.7251 (pt0) REVERT: T 295 TYR cc_start: 0.8494 (m-80) cc_final: 0.8104 (m-80) REVERT: T 331 ASN cc_start: 0.8329 (OUTLIER) cc_final: 0.8049 (p0) REVERT: T 347 VAL cc_start: 0.8549 (t) cc_final: 0.8287 (p) REVERT: T 371 ARG cc_start: 0.7816 (mtp-110) cc_final: 0.7442 (ptm-80) REVERT: T 381 ARG cc_start: 0.8469 (ttt-90) cc_final: 0.7995 (ttm-80) REVERT: T 382 THR cc_start: 0.8560 (p) cc_final: 0.7930 (p) REVERT: T 385 GLU cc_start: 0.8293 (pt0) cc_final: 0.7590 (pp20) REVERT: T 389 THR cc_start: 0.8546 (m) cc_final: 0.8255 (p) REVERT: T 391 GLU cc_start: 0.8350 (tp30) cc_final: 0.7972 (mm-30) REVERT: T 395 VAL cc_start: 0.8462 (t) cc_final: 0.8244 (t) REVERT: T 396 GLU cc_start: 0.7579 (pt0) cc_final: 0.7365 (pt0) REVERT: T 401 ASP cc_start: 0.8336 (m-30) cc_final: 0.7318 (m-30) REVERT: T 417 GLN cc_start: 0.7977 (mt0) cc_final: 0.7627 (mt0) REVERT: T 431 ARG cc_start: 0.7547 (mtm180) cc_final: 0.6836 (mtm180) REVERT: T 434 ILE cc_start: 0.7329 (mt) cc_final: 0.7030 (mt) REVERT: T 438 ASP cc_start: 0.8087 (m-30) cc_final: 0.7470 (m-30) REVERT: T 441 GLU cc_start: 0.8071 (tp30) cc_final: 0.7755 (tp30) REVERT: T 456 LEU cc_start: 0.8920 (tp) cc_final: 0.8293 (mt) REVERT: T 457 GLU cc_start: 0.8382 (mt-10) cc_final: 0.8085 (mt-10) REVERT: U 26 ILE cc_start: 0.8362 (mt) cc_final: 0.8158 (mm) REVERT: U 32 ASP cc_start: 0.7564 (OUTLIER) cc_final: 0.7282 (m-30) REVERT: U 38 ARG cc_start: 0.7878 (mtt90) cc_final: 0.7461 (mpp80) REVERT: U 42 GLU cc_start: 0.7681 (mt-10) cc_final: 0.7369 (mt-10) REVERT: U 60 MET cc_start: 0.8548 (ttm) cc_final: 0.8256 (mtm) REVERT: U 86 MET cc_start: 0.7954 (mmm) cc_final: 0.7316 (mmm) REVERT: U 90 GLN cc_start: 0.8269 (mm-40) cc_final: 0.7847 (mm110) REVERT: U 94 LYS cc_start: 0.8768 (tppt) cc_final: 0.8294 (tptp) REVERT: U 104 SER cc_start: 0.8669 (m) cc_final: 0.8248 (t) REVERT: U 105 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7161 (mt-10) REVERT: U 110 GLU cc_start: 0.7866 (pp20) cc_final: 0.7449 (pp20) REVERT: U 119 GLN cc_start: 0.8026 (mt0) cc_final: 0.7814 (mt0) REVERT: U 130 LYS cc_start: 0.8413 (mtmm) cc_final: 0.8158 (mtmm) REVERT: U 139 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.6754 (tp30) REVERT: U 161 LYS cc_start: 0.8554 (ptmm) cc_final: 0.7318 (ptmm) REVERT: U 166 GLU cc_start: 0.7461 (OUTLIER) cc_final: 0.6977 (tp30) REVERT: U 176 ILE cc_start: 0.8255 (mt) cc_final: 0.8035 (mt) REVERT: U 182 GLU cc_start: 0.8006 (tm-30) cc_final: 0.7634 (tm-30) REVERT: U 185 LEU cc_start: 0.8517 (mm) cc_final: 0.8275 (mt) REVERT: U 188 ASP cc_start: 0.8032 (m-30) cc_final: 0.7199 (m-30) REVERT: U 193 ASP cc_start: 0.7825 (t0) cc_final: 0.7268 (t0) REVERT: U 194 LYS cc_start: 0.8520 (ttpp) cc_final: 0.8301 (ttmt) REVERT: U 198 LYS cc_start: 0.8476 (tttm) cc_final: 0.8165 (tttm) REVERT: U 221 PHE cc_start: 0.7081 (m-80) cc_final: 0.6869 (m-80) REVERT: U 238 THR cc_start: 0.8674 (m) cc_final: 0.8453 (t) REVERT: U 245 ASP cc_start: 0.8425 (m-30) cc_final: 0.8184 (t0) REVERT: U 265 ILE cc_start: 0.8840 (mp) cc_final: 0.8590 (mm) REVERT: U 272 GLN cc_start: 0.7973 (tp40) cc_final: 0.7502 (tp40) REVERT: U 276 LYS cc_start: 0.8913 (tptt) cc_final: 0.8470 (tptm) REVERT: U 281 LYS cc_start: 0.8849 (tttm) cc_final: 0.8491 (ttmm) REVERT: U 300 MET cc_start: 0.8363 (mmm) cc_final: 0.7906 (mmp) REVERT: U 313 LEU cc_start: 0.8699 (mt) cc_final: 0.8464 (mp) REVERT: U 315 ASP cc_start: 0.8198 (t0) cc_final: 0.7867 (t0) REVERT: U 321 VAL cc_start: 0.8737 (t) cc_final: 0.8451 (p) REVERT: U 338 LYS cc_start: 0.8776 (mttt) cc_final: 0.8498 (mtpp) REVERT: U 339 SER cc_start: 0.8952 (m) cc_final: 0.8481 (t) REVERT: U 349 ASP cc_start: 0.8584 (t0) cc_final: 0.8184 (m-30) REVERT: U 351 SER cc_start: 0.8560 (t) cc_final: 0.8313 (p) REVERT: U 365 LYS cc_start: 0.8804 (ttpt) cc_final: 0.8470 (ttmt) REVERT: U 373 GLN cc_start: 0.8705 (tm-30) cc_final: 0.8438 (tm-30) REVERT: U 376 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7855 (mm-30) REVERT: U 378 GLU cc_start: 0.7495 (mp0) cc_final: 0.7202 (mp0) REVERT: U 389 LYS cc_start: 0.8871 (mmmt) cc_final: 0.8653 (mmmt) REVERT: U 399 SER cc_start: 0.8263 (m) cc_final: 0.7905 (p) REVERT: U 400 SER cc_start: 0.8332 (t) cc_final: 0.7860 (m) REVERT: U 404 SER cc_start: 0.8854 (t) cc_final: 0.8479 (m) REVERT: U 407 GLN cc_start: 0.8190 (tt0) cc_final: 0.7223 (tp40) REVERT: U 411 MET cc_start: 0.6957 (OUTLIER) cc_final: 0.6140 (mpt) REVERT: U 424 LYS cc_start: 0.8190 (mmtt) cc_final: 0.7910 (mmtt) REVERT: U 428 LEU cc_start: 0.8662 (mt) cc_final: 0.8338 (pp) REVERT: U 438 LYS cc_start: 0.8442 (mtpp) cc_final: 0.8194 (mtpp) REVERT: U 444 GLU cc_start: 0.7872 (tp30) cc_final: 0.7285 (tp30) REVERT: V 30 ILE cc_start: 0.8378 (mt) cc_final: 0.8121 (mm) REVERT: V 31 LYS cc_start: 0.8147 (mmpt) cc_final: 0.7683 (mmtp) REVERT: V 51 GLN cc_start: 0.8012 (mm-40) cc_final: 0.7617 (mm-40) REVERT: V 52 ILE cc_start: 0.8649 (mp) cc_final: 0.8234 (mm) REVERT: V 56 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7397 (mm-30) REVERT: V 69 LYS cc_start: 0.7809 (mtmm) cc_final: 0.7558 (mtmm) REVERT: V 95 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7341 (mt-10) REVERT: V 99 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.7832 (mtpp) REVERT: V 114 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7026 (mt-10) REVERT: V 132 ARG cc_start: 0.8045 (tpp80) cc_final: 0.7765 (tpp80) REVERT: V 133 ILE cc_start: 0.8775 (mt) cc_final: 0.8437 (tt) REVERT: V 144 VAL cc_start: 0.8305 (t) cc_final: 0.7975 (m) REVERT: V 146 GLU cc_start: 0.7673 (OUTLIER) cc_final: 0.7234 (pp20) REVERT: V 148 THR cc_start: 0.8578 (OUTLIER) cc_final: 0.8301 (p) REVERT: V 167 ILE cc_start: 0.8532 (mt) cc_final: 0.8038 (mp) REVERT: V 180 ARG cc_start: 0.7878 (ttm-80) cc_final: 0.7272 (tpt-90) REVERT: V 187 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7425 (mt-10) REVERT: V 194 VAL cc_start: 0.8336 (OUTLIER) cc_final: 0.7458 (t) REVERT: V 203 GLU cc_start: 0.7661 (tt0) cc_final: 0.7161 (tt0) REVERT: V 218 TYR cc_start: 0.8619 (m-80) cc_final: 0.8145 (m-80) REVERT: V 222 PHE cc_start: 0.7975 (m-80) cc_final: 0.7708 (m-10) REVERT: V 253 ASP cc_start: 0.7299 (m-30) cc_final: 0.7039 (m-30) REVERT: V 254 VAL cc_start: 0.8715 (t) cc_final: 0.8433 (m) REVERT: V 268 MET cc_start: 0.7603 (mmm) cc_final: 0.7178 (mmm) REVERT: V 274 LYS cc_start: 0.8476 (tttp) cc_final: 0.8193 (ttmt) REVERT: V 312 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7731 (mm-30) REVERT: V 318 ILE cc_start: 0.8548 (tp) cc_final: 0.8313 (tt) REVERT: V 325 ASN cc_start: 0.8303 (t0) cc_final: 0.7613 (t0) REVERT: V 326 LYS cc_start: 0.8527 (tmmt) cc_final: 0.8289 (tttt) REVERT: V 329 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7357 (mm-30) REVERT: V 336 VAL cc_start: 0.8118 (m) cc_final: 0.7167 (t) REVERT: V 379 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8173 (mt-10) REVERT: V 381 ARG cc_start: 0.8378 (ttt-90) cc_final: 0.8168 (ttt90) REVERT: V 403 LEU cc_start: 0.8820 (mt) cc_final: 0.8583 (mm) REVERT: V 418 LEU cc_start: 0.8804 (tp) cc_final: 0.8591 (tp) REVERT: V 427 GLN cc_start: 0.8125 (pt0) cc_final: 0.7840 (pt0) REVERT: V 443 LYS cc_start: 0.8289 (mtmm) cc_final: 0.7760 (ptpt) REVERT: V 450 LYS cc_start: 0.7678 (mtmt) cc_final: 0.7006 (mttt) REVERT: V 453 THR cc_start: 0.8627 (m) cc_final: 0.8240 (p) REVERT: V 454 LYS cc_start: 0.8776 (mptt) cc_final: 0.8290 (mmtt) REVERT: W 42 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7513 (mt-10) REVERT: W 45 VAL cc_start: 0.8613 (OUTLIER) cc_final: 0.8381 (p) REVERT: W 66 ILE cc_start: 0.8598 (OUTLIER) cc_final: 0.8367 (mm) REVERT: W 86 MET cc_start: 0.7602 (mmm) cc_final: 0.7313 (mmm) REVERT: W 113 LYS cc_start: 0.8555 (mttp) cc_final: 0.8030 (mtpp) REVERT: W 142 GLU cc_start: 0.7656 (pp20) cc_final: 0.7410 (tm-30) REVERT: W 159 THR cc_start: 0.8518 (m) cc_final: 0.7997 (p) REVERT: W 164 ASP cc_start: 0.8613 (t0) cc_final: 0.8341 (t0) REVERT: W 183 LYS cc_start: 0.8497 (mptt) cc_final: 0.8263 (mptt) REVERT: W 193 ASP cc_start: 0.7960 (t0) cc_final: 0.7741 (t0) REVERT: W 200 THR cc_start: 0.8571 (OUTLIER) cc_final: 0.8034 (p) REVERT: W 231 LYS cc_start: 0.8286 (mttm) cc_final: 0.8071 (mmmm) REVERT: W 235 VAL cc_start: 0.8379 (OUTLIER) cc_final: 0.8141 (m) REVERT: W 261 ASP cc_start: 0.7848 (t0) cc_final: 0.7039 (t0) REVERT: W 264 GLU cc_start: 0.7587 (mt-10) cc_final: 0.6761 (mt-10) REVERT: W 271 ASP cc_start: 0.7716 (m-30) cc_final: 0.7426 (m-30) REVERT: W 275 THR cc_start: 0.8691 (t) cc_final: 0.8426 (p) REVERT: W 281 LYS cc_start: 0.8845 (tttm) cc_final: 0.8367 (tppt) REVERT: W 296 ASP cc_start: 0.8474 (t0) cc_final: 0.8134 (t0) REVERT: W 302 ASP cc_start: 0.8272 (t0) cc_final: 0.7958 (t70) REVERT: W 306 PHE cc_start: 0.8290 (m-80) cc_final: 0.7940 (m-80) REVERT: W 310 ASN cc_start: 0.7947 (m-40) cc_final: 0.7700 (m-40) REVERT: W 326 ASN cc_start: 0.8633 (p0) cc_final: 0.8356 (p0) REVERT: W 338 LYS cc_start: 0.8383 (mtpp) cc_final: 0.8180 (mttm) REVERT: W 365 LYS cc_start: 0.9011 (tmmt) cc_final: 0.8741 (tmmt) REVERT: W 367 ILE cc_start: 0.8548 (mt) cc_final: 0.8209 (tt) REVERT: W 375 GLU cc_start: 0.8156 (tp30) cc_final: 0.7669 (tp30) REVERT: W 376 GLU cc_start: 0.8106 (tp30) cc_final: 0.7685 (tp30) REVERT: W 389 LYS cc_start: 0.8725 (tppt) cc_final: 0.7598 (tppt) REVERT: W 393 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7859 (mm-30) REVERT: W 414 LYS cc_start: 0.8801 (mttt) cc_final: 0.8489 (mmtt) REVERT: W 424 LYS cc_start: 0.8618 (ptpt) cc_final: 0.8258 (ptpt) REVERT: W 432 ASP cc_start: 0.6445 (p0) cc_final: 0.6169 (p0) REVERT: W 438 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8571 (pttt) REVERT: X 95 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7882 (mm-30) REVERT: X 109 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7671 (mt-10) REVERT: X 123 GLU cc_start: 0.8292 (pt0) cc_final: 0.7834 (tt0) REVERT: X 125 PHE cc_start: 0.7876 (OUTLIER) cc_final: 0.7596 (t80) REVERT: X 141 GLU cc_start: 0.7268 (pm20) cc_final: 0.6907 (pm20) REVERT: X 171 LYS cc_start: 0.8316 (ptmt) cc_final: 0.8025 (ptmt) REVERT: X 186 TYR cc_start: 0.8504 (t80) cc_final: 0.8229 (t80) REVERT: X 189 ILE cc_start: 0.9112 (mm) cc_final: 0.8844 (mt) REVERT: X 198 ASP cc_start: 0.7449 (m-30) cc_final: 0.5773 (m-30) REVERT: X 201 TYR cc_start: 0.7403 (t80) cc_final: 0.6991 (t80) REVERT: X 205 ASN cc_start: 0.8279 (m-40) cc_final: 0.8016 (t0) REVERT: X 211 ARG cc_start: 0.7818 (ttt-90) cc_final: 0.6997 (ttt-90) REVERT: X 239 LYS cc_start: 0.8176 (ptpt) cc_final: 0.7915 (ptpp) REVERT: X 245 GLN cc_start: 0.7812 (tp40) cc_final: 0.7450 (tp40) REVERT: X 251 ASP cc_start: 0.7803 (m-30) cc_final: 0.7364 (m-30) REVERT: X 258 ARG cc_start: 0.7185 (mmm160) cc_final: 0.6844 (mmm160) REVERT: X 263 GLN cc_start: 0.7024 (tm-30) cc_final: 0.6393 (tm-30) REVERT: X 274 LYS cc_start: 0.7844 (tmmt) cc_final: 0.7639 (ttmt) REVERT: X 277 LYS cc_start: 0.8708 (ttmm) cc_final: 0.8459 (mtmt) REVERT: X 290 LYS cc_start: 0.8485 (tppt) cc_final: 0.7773 (tppt) REVERT: X 315 MET cc_start: 0.8038 (mtp) cc_final: 0.7793 (ttm) REVERT: X 328 LEU cc_start: 0.8796 (mt) cc_final: 0.8512 (mm) REVERT: X 341 ASN cc_start: 0.8506 (p0) cc_final: 0.8241 (p0) REVERT: X 344 MET cc_start: 0.7653 (mmm) cc_final: 0.7182 (mmp) REVERT: X 362 ASP cc_start: 0.7784 (OUTLIER) cc_final: 0.7416 (p0) REVERT: X 365 ASP cc_start: 0.8516 (t0) cc_final: 0.8117 (t0) REVERT: X 377 LYS cc_start: 0.8327 (ttpp) cc_final: 0.7866 (ttpp) REVERT: X 378 ASP cc_start: 0.7922 (p0) cc_final: 0.7449 (t0) REVERT: X 380 ILE cc_start: 0.8715 (mt) cc_final: 0.8495 (tt) REVERT: X 385 GLU cc_start: 0.8306 (pp20) cc_final: 0.7818 (pp20) REVERT: X 391 GLU cc_start: 0.8747 (tt0) cc_final: 0.8166 (tp30) REVERT: X 392 ARG cc_start: 0.8623 (mtm110) cc_final: 0.8367 (mpp80) REVERT: X 401 ASP cc_start: 0.8004 (m-30) cc_final: 0.7742 (m-30) REVERT: X 418 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8560 (mm) REVERT: X 441 GLU cc_start: 0.7872 (tp30) cc_final: 0.7294 (tp30) REVERT: X 443 LYS cc_start: 0.8337 (tmmt) cc_final: 0.8026 (ttmm) REVERT: X 454 LYS cc_start: 0.8356 (tmmt) cc_final: 0.7384 (tmmt) REVERT: X 457 GLU cc_start: 0.7721 (pp20) cc_final: 0.7391 (pp20) REVERT: X 458 THR cc_start: 0.8108 (m) cc_final: 0.7597 (p) REVERT: Y 47 GLN cc_start: 0.8284 (mm-40) cc_final: 0.7871 (mm-40) REVERT: Y 51 ARG cc_start: 0.8365 (mtm-85) cc_final: 0.8026 (mtp180) REVERT: Y 59 LYS cc_start: 0.8462 (mmmt) cc_final: 0.8160 (tptp) REVERT: Y 66 ILE cc_start: 0.8687 (mp) cc_final: 0.8449 (mp) REVERT: Y 111 LEU cc_start: 0.7933 (OUTLIER) cc_final: 0.7657 (tp) REVERT: Y 113 LYS cc_start: 0.8391 (ptpp) cc_final: 0.7965 (mtmm) REVERT: Y 136 ILE cc_start: 0.8510 (mt) cc_final: 0.8065 (tp) REVERT: Y 164 ASP cc_start: 0.8021 (m-30) cc_final: 0.7775 (m-30) REVERT: Y 167 THR cc_start: 0.7389 (OUTLIER) cc_final: 0.6856 (p) REVERT: Y 175 MET cc_start: 0.9008 (tpp) cc_final: 0.8288 (tpp) REVERT: Y 182 GLU cc_start: 0.8142 (pt0) cc_final: 0.7771 (tm-30) REVERT: Y 208 ARG cc_start: 0.7890 (mmm-85) cc_final: 0.7403 (mmm-85) REVERT: Y 229 LEU cc_start: 0.8287 (tp) cc_final: 0.8071 (tp) REVERT: Y 231 LYS cc_start: 0.8566 (mttp) cc_final: 0.8304 (mttp) REVERT: Y 266 ARG cc_start: 0.7228 (mtm-85) cc_final: 0.6868 (mtm-85) REVERT: Y 271 ASP cc_start: 0.8103 (t0) cc_final: 0.7705 (t0) REVERT: Y 272 GLN cc_start: 0.8309 (mt0) cc_final: 0.8080 (tt0) REVERT: Y 273 ILE cc_start: 0.8560 (mt) cc_final: 0.8342 (tt) REVERT: Y 274 ASN cc_start: 0.8503 (m-40) cc_final: 0.7961 (m-40) REVERT: Y 277 VAL cc_start: 0.8348 (t) cc_final: 0.8063 (p) REVERT: Y 287 GLU cc_start: 0.7609 (pm20) cc_final: 0.7374 (pm20) REVERT: Y 327 ARG cc_start: 0.7699 (ttm-80) cc_final: 0.7419 (ttm-80) REVERT: Y 339 SER cc_start: 0.8369 (t) cc_final: 0.7944 (p) REVERT: Y 350 ARG cc_start: 0.7611 (OUTLIER) cc_final: 0.7313 (mtm110) REVERT: Y 370 ILE cc_start: 0.9056 (mt) cc_final: 0.8814 (mt) REVERT: Y 373 GLN cc_start: 0.8787 (tt0) cc_final: 0.8438 (mm110) REVERT: Y 384 LEU cc_start: 0.8933 (tp) cc_final: 0.8675 (tt) REVERT: Y 389 LYS cc_start: 0.8792 (ttpt) cc_final: 0.8288 (mmmm) REVERT: Y 390 THR cc_start: 0.8739 (p) cc_final: 0.8484 (p) REVERT: Y 393 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7859 (mt-10) REVERT: Y 407 GLN cc_start: 0.8553 (OUTLIER) cc_final: 0.8261 (tp40) REVERT: Y 411 MET cc_start: 0.8593 (mtp) cc_final: 0.8333 (mtp) REVERT: Y 412 LYS cc_start: 0.8969 (mmmt) cc_final: 0.8685 (tptm) REVERT: Y 419 GLU cc_start: 0.8216 (mm-30) cc_final: 0.8007 (mm-30) REVERT: Y 420 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8285 (m) REVERT: Y 424 LYS cc_start: 0.8515 (mtmm) cc_final: 0.8202 (mtmm) REVERT: Y 441 GLN cc_start: 0.8379 (mm110) cc_final: 0.7936 (mt0) REVERT: Y 444 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7092 (tm-30) REVERT: Y 456 ILE cc_start: 0.8798 (mt) cc_final: 0.8171 (mt) REVERT: Z 310 ARG cc_start: 0.8027 (mtt-85) cc_final: 0.7322 (mmm-85) outliers start: 167 outliers final: 108 residues processed: 1208 average time/residue: 0.4592 time to fit residues: 838.5145 Evaluate side-chains 1251 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1110 time to evaluate : 3.657 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 957 THR Chi-restraints excluded: chain Q residue 973 THR Chi-restraints excluded: chain Q residue 1034 THR Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1405 MET Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 156 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 165 PHE Chi-restraints excluded: chain R residue 181 ASN Chi-restraints excluded: chain R residue 212 ILE Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 642 SER Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 699 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 181 LEU Chi-restraints excluded: chain T residue 230 VAL Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 246 ASP Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 271 GLN Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 32 ASP Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 144 GLN Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 310 ASN Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 346 ASP Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain U residue 432 ASP Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 146 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 194 VAL Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 335 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 429 SER Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain V residue 461 ASN Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 232 ARG Chi-restraints excluded: chain W residue 233 LYS Chi-restraints excluded: chain W residue 235 VAL Chi-restraints excluded: chain W residue 255 LEU Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 382 ASP Chi-restraints excluded: chain W residue 438 LYS Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 166 VAL Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 332 ILE Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 418 LEU Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 167 THR Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 350 ARG Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 368 LEU Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 399 SER Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Chi-restraints excluded: chain Y residue 445 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 317 optimal weight: 3.9990 chunk 334 optimal weight: 6.9990 chunk 304 optimal weight: 0.4980 chunk 325 optimal weight: 0.8980 chunk 195 optimal weight: 0.9980 chunk 141 optimal weight: 2.9990 chunk 255 optimal weight: 2.9990 chunk 99 optimal weight: 0.9980 chunk 293 optimal weight: 3.9990 chunk 307 optimal weight: 0.9980 chunk 324 optimal weight: 0.0970 overall best weight: 0.6978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 224 ASN ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 49 GLN ** U 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 271 GLN V 341 ASN W 47 GLN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 286 GLN ** Y 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7804 moved from start: 0.4299 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 29139 Z= 0.206 Angle : 0.642 16.482 39425 Z= 0.315 Chirality : 0.044 0.215 4626 Planarity : 0.004 0.056 5049 Dihedral : 7.115 155.189 4012 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 4.81 % Allowed : 28.77 % Favored : 66.42 % 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: 0.19 (0.14), residues: 3626 helix: 0.90 (0.14), residues: 1522 sheet: 0.11 (0.21), residues: 606 loop : -0.56 (0.16), residues: 1498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP R 586 HIS 0.005 0.001 HIS V 250 PHE 0.029 0.001 PHE Y 254 TYR 0.028 0.002 TYR Q1198 ARG 0.009 0.001 ARG S 34 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1281 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 1129 time to evaluate : 3.241 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: 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: 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: Q 960 GLN cc_start: 0.8308 (mm-40) cc_final: 0.7971 (mm-40) REVERT: Q 1005 MET cc_start: 0.6789 (mmp) cc_final: 0.6110 (mmp) REVERT: Q 1023 ASP cc_start: 0.7717 (t0) cc_final: 0.7158 (t0) REVERT: Q 1027 SER cc_start: 0.8638 (m) cc_final: 0.8106 (p) REVERT: Q 1100 ASN cc_start: 0.7801 (t0) cc_final: 0.7346 (t0) REVERT: Q 1112 LYS cc_start: 0.8863 (mttp) cc_final: 0.8300 (ttmm) REVERT: Q 1125 CYS cc_start: 0.8702 (m) cc_final: 0.8155 (t) REVERT: Q 1142 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7567 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8527 (tt) cc_final: 0.7787 (mp) REVERT: Q 1150 LYS cc_start: 0.8448 (tttm) cc_final: 0.7626 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7108 (OUTLIER) cc_final: 0.6696 (mp0) REVERT: Q 1173 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7156 (mp0) REVERT: Q 1195 LYS cc_start: 0.7916 (tppt) cc_final: 0.7073 (tppt) REVERT: Q 1222 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7397 (tm-30) REVERT: Q 1230 THR cc_start: 0.8600 (m) cc_final: 0.8331 (p) REVERT: Q 1231 ASN cc_start: 0.8572 (t0) cc_final: 0.8229 (t0) REVERT: Q 1241 LEU cc_start: 0.9096 (tp) cc_final: 0.8865 (tp) REVERT: Q 1242 ILE cc_start: 0.8766 (mt) cc_final: 0.8556 (tp) REVERT: Q 1248 ASP cc_start: 0.7369 (t70) cc_final: 0.6853 (t0) REVERT: Q 1256 ASN cc_start: 0.8395 (m-40) cc_final: 0.8049 (m-40) REVERT: Q 1261 LYS cc_start: 0.8623 (mttt) cc_final: 0.8266 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8114 (tm-30) cc_final: 0.7706 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8530 (m-30) cc_final: 0.7817 (m-30) REVERT: Q 1276 GLU cc_start: 0.8224 (tp30) cc_final: 0.7951 (tp30) REVERT: Q 1293 ARG cc_start: 0.7466 (mmm-85) cc_final: 0.6776 (mmm-85) REVERT: Q 1295 ILE cc_start: 0.8057 (mt) cc_final: 0.7653 (mm) REVERT: Q 1302 ARG cc_start: 0.8095 (ttt180) cc_final: 0.7577 (mtp-110) REVERT: Q 1314 GLU cc_start: 0.4490 (OUTLIER) cc_final: 0.2939 (mm-30) REVERT: Q 1324 MET cc_start: 0.6364 (mmm) cc_final: 0.6091 (mmm) REVERT: Q 1331 MET cc_start: 0.7765 (tpp) cc_final: 0.7340 (tpp) REVERT: Q 1334 TYR cc_start: 0.7619 (p90) cc_final: 0.6932 (p90) REVERT: Q 1335 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7865 (mp) REVERT: R 35 ASN cc_start: 0.8864 (t0) cc_final: 0.8660 (m-40) REVERT: R 55 ASN cc_start: 0.8531 (p0) cc_final: 0.8244 (p0) REVERT: R 70 PHE cc_start: 0.7758 (t80) cc_final: 0.7557 (t80) REVERT: R 112 GLU cc_start: 0.8644 (tm-30) cc_final: 0.8359 (tm-30) REVERT: R 156 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7529 (pm20) REVERT: R 182 LYS cc_start: 0.9110 (mmmm) cc_final: 0.8874 (mmmm) REVERT: R 191 HIS cc_start: 0.6775 (t-90) cc_final: 0.4882 (m90) REVERT: R 192 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6258 (mm-30) REVERT: R 193 ASP cc_start: 0.7268 (m-30) cc_final: 0.6794 (m-30) REVERT: R 211 ARG cc_start: 0.7584 (ttp80) cc_final: 0.7164 (ttp80) REVERT: R 214 TRP cc_start: 0.7091 (t-100) cc_final: 0.6008 (t-100) REVERT: R 218 GLN cc_start: 0.8118 (mp10) cc_final: 0.7712 (mp10) REVERT: R 230 LYS cc_start: 0.8545 (tttt) cc_final: 0.7907 (tttt) REVERT: R 240 TYR cc_start: 0.7674 (t80) cc_final: 0.7409 (t80) REVERT: R 244 GLU cc_start: 0.7460 (OUTLIER) cc_final: 0.6718 (mp0) REVERT: R 246 MET cc_start: 0.8455 (ttp) cc_final: 0.8015 (ttp) REVERT: R 251 CYS cc_start: 0.7764 (OUTLIER) cc_final: 0.6941 (m) REVERT: R 260 ASP cc_start: 0.7880 (m-30) cc_final: 0.7417 (p0) REVERT: R 270 LEU cc_start: 0.9086 (mm) cc_final: 0.8866 (pp) REVERT: R 592 HIS cc_start: 0.8125 (t-90) cc_final: 0.7129 (t-90) REVERT: R 610 HIS cc_start: 0.8216 (m90) cc_final: 0.7749 (m-70) REVERT: R 612 MET cc_start: 0.7641 (tpp) cc_final: 0.7312 (tpp) REVERT: R 627 GLN cc_start: 0.8279 (pt0) cc_final: 0.8020 (pt0) REVERT: R 633 GLN cc_start: 0.8494 (mp10) cc_final: 0.7931 (mp10) REVERT: R 642 SER cc_start: 0.8676 (m) cc_final: 0.8282 (p) REVERT: R 643 GLU cc_start: 0.8042 (mm-30) cc_final: 0.7464 (mm-30) REVERT: R 647 LEU cc_start: 0.8353 (mp) cc_final: 0.7989 (mp) REVERT: R 648 LYS cc_start: 0.8305 (mttp) cc_final: 0.8009 (mtpp) REVERT: R 661 SER cc_start: 0.8752 (m) cc_final: 0.8331 (p) REVERT: R 663 ASP cc_start: 0.8102 (m-30) cc_final: 0.7666 (m-30) REVERT: R 664 MET cc_start: 0.8470 (mtm) cc_final: 0.8064 (mtp) REVERT: R 681 LYS cc_start: 0.8922 (tptt) cc_final: 0.8647 (tttt) REVERT: R 699 THR cc_start: 0.7823 (m) cc_final: 0.7300 (p) REVERT: R 717 LEU cc_start: 0.8469 (tp) cc_final: 0.8259 (mp) REVERT: R 721 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7865 (tp30) REVERT: R 722 GLU cc_start: 0.8103 (pp20) cc_final: 0.7477 (pp20) REVERT: R 723 GLN cc_start: 0.8418 (mm-40) cc_final: 0.7766 (mm-40) REVERT: R 724 TYR cc_start: 0.8674 (t80) cc_final: 0.7856 (t80) REVERT: R 729 ILE cc_start: 0.6552 (OUTLIER) cc_final: 0.6264 (tp) REVERT: R 743 LYS cc_start: 0.7619 (tptp) cc_final: 0.7300 (ttpp) REVERT: S 70 GLU cc_start: 0.7649 (tp30) cc_final: 0.7223 (tp30) REVERT: S 72 LYS cc_start: 0.8881 (mttp) cc_final: 0.8595 (mttp) REVERT: S 110 ARG cc_start: 0.8368 (mtm-85) cc_final: 0.8153 (mpp80) REVERT: S 140 TYR cc_start: 0.8537 (t80) cc_final: 0.8189 (t80) REVERT: T 56 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7620 (mm-30) REVERT: T 95 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7894 (mm-30) REVERT: T 134 LYS cc_start: 0.8259 (mmmt) cc_final: 0.8029 (mmmt) REVERT: T 177 LYS cc_start: 0.8278 (tttt) cc_final: 0.7754 (mtpp) REVERT: T 178 THR cc_start: 0.8864 (m) cc_final: 0.8577 (t) REVERT: T 193 LYS cc_start: 0.8370 (mmmt) cc_final: 0.7982 (mmmt) REVERT: T 230 VAL cc_start: 0.8883 (OUTLIER) cc_final: 0.8627 (m) REVERT: T 240 LYS cc_start: 0.8224 (ttmt) cc_final: 0.7967 (ttmt) REVERT: T 251 ASP cc_start: 0.7871 (m-30) cc_final: 0.7497 (m-30) REVERT: T 273 LEU cc_start: 0.7580 (tp) cc_final: 0.7351 (tt) REVERT: T 274 LYS cc_start: 0.8495 (mmtt) cc_final: 0.8216 (mmtm) REVERT: T 279 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.7242 (pt0) REVERT: T 295 TYR cc_start: 0.8488 (m-80) cc_final: 0.8149 (m-80) REVERT: T 331 ASN cc_start: 0.8301 (OUTLIER) cc_final: 0.8001 (p0) REVERT: T 347 VAL cc_start: 0.8579 (t) cc_final: 0.8315 (p) REVERT: T 371 ARG cc_start: 0.7800 (mtp-110) cc_final: 0.7448 (ptm-80) REVERT: T 381 ARG cc_start: 0.8455 (ttt-90) cc_final: 0.7986 (ttm-80) REVERT: T 382 THR cc_start: 0.8555 (p) cc_final: 0.7922 (p) REVERT: T 385 GLU cc_start: 0.8276 (pt0) cc_final: 0.7597 (pp20) REVERT: T 389 THR cc_start: 0.8531 (m) cc_final: 0.8243 (p) REVERT: T 391 GLU cc_start: 0.8323 (tp30) cc_final: 0.7957 (mm-30) REVERT: T 395 VAL cc_start: 0.8501 (t) cc_final: 0.8285 (t) REVERT: T 396 GLU cc_start: 0.7515 (pt0) cc_final: 0.7301 (pt0) REVERT: T 401 ASP cc_start: 0.8329 (m-30) cc_final: 0.7315 (m-30) REVERT: T 417 GLN cc_start: 0.7985 (mt0) cc_final: 0.7627 (mt0) REVERT: T 431 ARG cc_start: 0.7538 (mtm180) cc_final: 0.6882 (mtm180) REVERT: T 434 ILE cc_start: 0.7280 (mt) cc_final: 0.6843 (mt) REVERT: T 441 GLU cc_start: 0.8061 (tp30) cc_final: 0.7717 (tp30) REVERT: T 457 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8107 (mm-30) REVERT: U 26 ILE cc_start: 0.8345 (mt) cc_final: 0.8142 (mm) REVERT: U 42 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7349 (mt-10) REVERT: U 60 MET cc_start: 0.8552 (ttm) cc_final: 0.8250 (mtm) REVERT: U 86 MET cc_start: 0.7887 (mmm) cc_final: 0.7301 (mmm) REVERT: U 94 LYS cc_start: 0.8766 (tppt) cc_final: 0.8299 (tptp) REVERT: U 104 SER cc_start: 0.8686 (m) cc_final: 0.8280 (t) REVERT: U 105 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7156 (mt-10) REVERT: U 110 GLU cc_start: 0.7860 (pp20) cc_final: 0.7439 (pp20) REVERT: U 123 LYS cc_start: 0.8323 (mttp) cc_final: 0.8064 (mttp) REVERT: U 130 LYS cc_start: 0.8409 (mtmm) cc_final: 0.8154 (mtmm) REVERT: U 139 GLU cc_start: 0.7552 (OUTLIER) cc_final: 0.6777 (tp30) REVERT: U 161 LYS cc_start: 0.8542 (ptmm) cc_final: 0.7906 (ptmm) REVERT: U 176 ILE cc_start: 0.8260 (mt) cc_final: 0.8029 (mt) REVERT: U 182 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7612 (tm-30) REVERT: U 185 LEU cc_start: 0.8530 (mm) cc_final: 0.8310 (mt) REVERT: U 188 ASP cc_start: 0.8019 (m-30) cc_final: 0.7186 (m-30) REVERT: U 193 ASP cc_start: 0.7814 (t0) cc_final: 0.7260 (t0) REVERT: U 194 LYS cc_start: 0.8485 (ttpp) cc_final: 0.8277 (ttmt) REVERT: U 198 LYS cc_start: 0.8479 (tttm) cc_final: 0.8171 (tttm) REVERT: U 221 PHE cc_start: 0.7048 (m-80) cc_final: 0.6838 (m-80) REVERT: U 238 THR cc_start: 0.8691 (m) cc_final: 0.8476 (t) REVERT: U 245 ASP cc_start: 0.8399 (m-30) cc_final: 0.8146 (t0) REVERT: U 265 ILE cc_start: 0.8842 (mp) cc_final: 0.8596 (mm) REVERT: U 272 GLN cc_start: 0.7948 (tp40) cc_final: 0.7484 (tp40) REVERT: U 276 LYS cc_start: 0.8906 (tptt) cc_final: 0.8464 (tptm) REVERT: U 281 LYS cc_start: 0.8825 (tttm) cc_final: 0.8465 (ttmm) REVERT: U 300 MET cc_start: 0.8323 (mmm) cc_final: 0.7858 (mmp) REVERT: U 313 LEU cc_start: 0.8708 (mt) cc_final: 0.8465 (mp) REVERT: U 315 ASP cc_start: 0.8172 (t0) cc_final: 0.7863 (t0) REVERT: U 321 VAL cc_start: 0.8736 (t) cc_final: 0.8451 (p) REVERT: U 338 LYS cc_start: 0.8777 (mttt) cc_final: 0.8490 (mtpp) REVERT: U 339 SER cc_start: 0.8932 (m) cc_final: 0.8450 (t) REVERT: U 349 ASP cc_start: 0.8595 (t0) cc_final: 0.8193 (m-30) REVERT: U 351 SER cc_start: 0.8531 (t) cc_final: 0.8296 (p) REVERT: U 365 LYS cc_start: 0.8809 (ttpt) cc_final: 0.8471 (ttmt) REVERT: U 376 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7883 (mm-30) REVERT: U 378 GLU cc_start: 0.7495 (mp0) cc_final: 0.7176 (mp0) REVERT: U 389 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8553 (mmmt) REVERT: U 392 VAL cc_start: 0.8597 (t) cc_final: 0.8185 (m) REVERT: U 399 SER cc_start: 0.8266 (m) cc_final: 0.8031 (p) REVERT: U 400 SER cc_start: 0.8358 (t) cc_final: 0.7936 (m) REVERT: U 404 SER cc_start: 0.8810 (t) cc_final: 0.8504 (m) REVERT: U 411 MET cc_start: 0.6938 (OUTLIER) cc_final: 0.6667 (mpt) REVERT: U 428 LEU cc_start: 0.8665 (mt) cc_final: 0.8328 (pp) REVERT: U 438 LYS cc_start: 0.8431 (mtpp) cc_final: 0.8178 (mtpp) REVERT: U 444 GLU cc_start: 0.7877 (tp30) cc_final: 0.7284 (tp30) REVERT: V 30 ILE cc_start: 0.8324 (mt) cc_final: 0.8096 (mm) REVERT: V 31 LYS cc_start: 0.8118 (mmpt) cc_final: 0.7654 (mmtp) REVERT: V 51 GLN cc_start: 0.7988 (mm-40) cc_final: 0.7573 (mm-40) REVERT: V 52 ILE cc_start: 0.8646 (mp) cc_final: 0.8230 (mm) REVERT: V 56 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7364 (mm-30) REVERT: V 69 LYS cc_start: 0.7807 (mtmm) cc_final: 0.7591 (mtmm) REVERT: V 95 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7297 (mt-10) REVERT: V 99 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7945 (mtpp) REVERT: V 114 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7030 (mt-10) REVERT: V 133 ILE cc_start: 0.8799 (mt) cc_final: 0.8462 (tt) REVERT: V 144 VAL cc_start: 0.8252 (t) cc_final: 0.7929 (m) REVERT: V 146 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7232 (pp20) REVERT: V 148 THR cc_start: 0.8569 (OUTLIER) cc_final: 0.8289 (p) REVERT: V 167 ILE cc_start: 0.8519 (mt) cc_final: 0.8028 (mp) REVERT: V 180 ARG cc_start: 0.7893 (ttm-80) cc_final: 0.7239 (tpt-90) REVERT: V 187 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7397 (mt-10) REVERT: V 194 VAL cc_start: 0.8314 (OUTLIER) cc_final: 0.7393 (t) REVERT: V 203 GLU cc_start: 0.7624 (tt0) cc_final: 0.7138 (tt0) REVERT: V 218 TYR cc_start: 0.8632 (m-80) cc_final: 0.8106 (m-80) REVERT: V 222 PHE cc_start: 0.7972 (m-80) cc_final: 0.7610 (m-10) REVERT: V 253 ASP cc_start: 0.7333 (m-30) cc_final: 0.7032 (m-30) REVERT: V 263 GLN cc_start: 0.8374 (mm-40) cc_final: 0.7988 (mm110) REVERT: V 268 MET cc_start: 0.7538 (mmm) cc_final: 0.7166 (mmm) REVERT: V 274 LYS cc_start: 0.8455 (tttp) cc_final: 0.8191 (ttmt) REVERT: V 312 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7730 (mm-30) REVERT: V 318 ILE cc_start: 0.8552 (tp) cc_final: 0.8305 (tt) REVERT: V 325 ASN cc_start: 0.8296 (t0) cc_final: 0.7626 (t0) REVERT: V 326 LYS cc_start: 0.8515 (tmmt) cc_final: 0.8270 (tttt) REVERT: V 329 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7343 (mm-30) REVERT: V 336 VAL cc_start: 0.8130 (m) cc_final: 0.7166 (t) REVERT: V 379 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8153 (mt-10) REVERT: V 381 ARG cc_start: 0.8362 (ttt-90) cc_final: 0.8149 (ttt90) REVERT: V 403 LEU cc_start: 0.8794 (mt) cc_final: 0.8558 (mm) REVERT: V 427 GLN cc_start: 0.8107 (pt0) cc_final: 0.7813 (pt0) REVERT: V 443 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7707 (ptpt) REVERT: V 450 LYS cc_start: 0.7675 (mtmt) cc_final: 0.7047 (mttm) REVERT: V 453 THR cc_start: 0.8625 (m) cc_final: 0.8227 (p) REVERT: V 454 LYS cc_start: 0.8773 (mptt) cc_final: 0.8279 (mmtt) REVERT: W 42 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7492 (mt-10) REVERT: W 45 VAL cc_start: 0.8623 (OUTLIER) cc_final: 0.8393 (p) REVERT: W 66 ILE cc_start: 0.8591 (OUTLIER) cc_final: 0.8301 (mm) REVERT: W 113 LYS cc_start: 0.8539 (mttp) cc_final: 0.8020 (mtpp) REVERT: W 131 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6829 (pt0) REVERT: W 142 GLU cc_start: 0.7654 (pp20) cc_final: 0.7416 (tm-30) REVERT: W 159 THR cc_start: 0.8513 (m) cc_final: 0.7987 (p) REVERT: W 164 ASP cc_start: 0.8605 (t0) cc_final: 0.8330 (t0) REVERT: W 183 LYS cc_start: 0.8423 (mptt) cc_final: 0.8176 (mptt) REVERT: W 193 ASP cc_start: 0.7916 (t0) cc_final: 0.7705 (t0) REVERT: W 200 THR cc_start: 0.8546 (OUTLIER) cc_final: 0.8060 (p) REVERT: W 229 LEU cc_start: 0.8617 (tp) cc_final: 0.8284 (tp) REVERT: W 235 VAL cc_start: 0.8365 (OUTLIER) cc_final: 0.7793 (m) REVERT: W 246 VAL cc_start: 0.8400 (p) cc_final: 0.8194 (m) REVERT: W 261 ASP cc_start: 0.7703 (t0) cc_final: 0.6932 (t0) REVERT: W 264 GLU cc_start: 0.7539 (mt-10) cc_final: 0.6741 (mt-10) REVERT: W 271 ASP cc_start: 0.7726 (m-30) cc_final: 0.7457 (m-30) REVERT: W 281 LYS cc_start: 0.8822 (tttm) cc_final: 0.8415 (tppt) REVERT: W 296 ASP cc_start: 0.8471 (t0) cc_final: 0.8135 (t0) REVERT: W 302 ASP cc_start: 0.8267 (t0) cc_final: 0.7993 (t0) REVERT: W 306 PHE cc_start: 0.8284 (m-80) cc_final: 0.7937 (m-80) REVERT: W 310 ASN cc_start: 0.7931 (m-40) cc_final: 0.7673 (m-40) REVERT: W 311 ARG cc_start: 0.7390 (mmm160) cc_final: 0.7168 (mmm160) REVERT: W 326 ASN cc_start: 0.8628 (p0) cc_final: 0.8369 (p0) REVERT: W 361 GLU cc_start: 0.8074 (pm20) cc_final: 0.7851 (pm20) REVERT: W 365 LYS cc_start: 0.9006 (tmmt) cc_final: 0.8728 (tmmt) REVERT: W 367 ILE cc_start: 0.8541 (mt) cc_final: 0.8207 (tt) REVERT: W 375 GLU cc_start: 0.8130 (tp30) cc_final: 0.7718 (tp30) REVERT: W 393 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7838 (mm-30) REVERT: W 414 LYS cc_start: 0.8804 (mttt) cc_final: 0.8438 (mmtt) REVERT: W 424 LYS cc_start: 0.8599 (ptpt) cc_final: 0.8242 (ptpt) REVERT: W 438 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8614 (pttt) REVERT: X 95 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7867 (mm-30) REVERT: X 109 GLU cc_start: 0.8051 (mt-10) cc_final: 0.7736 (mt-10) REVERT: X 123 GLU cc_start: 0.8310 (pt0) cc_final: 0.7833 (tt0) REVERT: X 125 PHE cc_start: 0.7842 (OUTLIER) cc_final: 0.7572 (t80) REVERT: X 139 VAL cc_start: 0.7905 (OUTLIER) cc_final: 0.7646 (p) REVERT: X 141 GLU cc_start: 0.7235 (pm20) cc_final: 0.6886 (pm20) REVERT: X 171 LYS cc_start: 0.8309 (ptmt) cc_final: 0.8019 (ptmt) REVERT: X 186 TYR cc_start: 0.8513 (t80) cc_final: 0.8243 (t80) REVERT: X 189 ILE cc_start: 0.9114 (mm) cc_final: 0.8850 (mt) REVERT: X 198 ASP cc_start: 0.7442 (m-30) cc_final: 0.5623 (m-30) REVERT: X 201 TYR cc_start: 0.7395 (t80) cc_final: 0.6983 (t80) REVERT: X 205 ASN cc_start: 0.8277 (m-40) cc_final: 0.7998 (t0) REVERT: X 211 ARG cc_start: 0.7872 (ttt-90) cc_final: 0.6983 (ttt-90) REVERT: X 239 LYS cc_start: 0.8169 (ptpt) cc_final: 0.7884 (ptpp) REVERT: X 245 GLN cc_start: 0.7820 (tp40) cc_final: 0.7460 (tp40) REVERT: X 251 ASP cc_start: 0.7790 (m-30) cc_final: 0.7350 (m-30) REVERT: X 258 ARG cc_start: 0.7194 (mmm160) cc_final: 0.6868 (mmm160) REVERT: X 263 GLN cc_start: 0.7021 (tm-30) cc_final: 0.6421 (tm-30) REVERT: X 277 LYS cc_start: 0.8706 (ttmm) cc_final: 0.8461 (mtmt) REVERT: X 282 GLU cc_start: 0.7509 (tp30) cc_final: 0.6884 (tp30) REVERT: X 290 LYS cc_start: 0.8502 (tppt) cc_final: 0.7797 (tppt) REVERT: X 292 VAL cc_start: 0.8846 (t) cc_final: 0.8641 (m) REVERT: X 312 GLU cc_start: 0.7854 (mp0) cc_final: 0.7647 (pm20) REVERT: X 315 MET cc_start: 0.7914 (mtp) cc_final: 0.7654 (ttm) REVERT: X 328 LEU cc_start: 0.8774 (mt) cc_final: 0.8486 (mm) REVERT: X 341 ASN cc_start: 0.8434 (p0) cc_final: 0.8188 (p0) REVERT: X 344 MET cc_start: 0.7569 (mmm) cc_final: 0.7359 (mmm) REVERT: X 362 ASP cc_start: 0.7742 (OUTLIER) cc_final: 0.7379 (p0) REVERT: X 365 ASP cc_start: 0.8503 (t0) cc_final: 0.8095 (t0) REVERT: X 377 LYS cc_start: 0.8329 (ttpp) cc_final: 0.7850 (ttpp) REVERT: X 378 ASP cc_start: 0.7909 (p0) cc_final: 0.7433 (t0) REVERT: X 380 ILE cc_start: 0.8701 (mt) cc_final: 0.8484 (tt) REVERT: X 385 GLU cc_start: 0.8310 (pp20) cc_final: 0.7815 (pp20) REVERT: X 391 GLU cc_start: 0.8727 (tt0) cc_final: 0.8006 (tp30) REVERT: X 401 ASP cc_start: 0.7994 (m-30) cc_final: 0.7737 (m-30) REVERT: X 418 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8533 (mm) REVERT: X 441 GLU cc_start: 0.7785 (tp30) cc_final: 0.7272 (tp30) REVERT: X 443 LYS cc_start: 0.8313 (tmmt) cc_final: 0.7945 (ttpp) REVERT: X 454 LYS cc_start: 0.8360 (tmmt) cc_final: 0.7399 (tmmt) REVERT: X 457 GLU cc_start: 0.7685 (pp20) cc_final: 0.7370 (pp20) REVERT: X 458 THR cc_start: 0.8115 (m) cc_final: 0.7626 (p) REVERT: Y 47 GLN cc_start: 0.8296 (mm-40) cc_final: 0.7795 (mm-40) REVERT: Y 51 ARG cc_start: 0.8335 (mtm-85) cc_final: 0.8025 (mtp180) REVERT: Y 59 LYS cc_start: 0.8440 (mmmt) cc_final: 0.8152 (tptp) REVERT: Y 111 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7644 (tp) REVERT: Y 113 LYS cc_start: 0.8373 (ptpp) cc_final: 0.7940 (mtmm) REVERT: Y 136 ILE cc_start: 0.8518 (mt) cc_final: 0.8088 (tp) REVERT: Y 164 ASP cc_start: 0.8016 (m-30) cc_final: 0.7748 (m-30) REVERT: Y 175 MET cc_start: 0.9017 (tpp) cc_final: 0.8270 (tpp) REVERT: Y 182 GLU cc_start: 0.8100 (pt0) cc_final: 0.7741 (tm-30) REVERT: Y 208 ARG cc_start: 0.7867 (mmm-85) cc_final: 0.7423 (mmm-85) REVERT: Y 231 LYS cc_start: 0.8566 (mttp) cc_final: 0.8214 (mttp) REVERT: Y 271 ASP cc_start: 0.8127 (t0) cc_final: 0.7709 (t0) REVERT: Y 272 GLN cc_start: 0.8297 (mt0) cc_final: 0.8085 (tt0) REVERT: Y 273 ILE cc_start: 0.8546 (mt) cc_final: 0.8331 (tt) REVERT: Y 274 ASN cc_start: 0.8494 (m-40) cc_final: 0.7952 (m-40) REVERT: Y 277 VAL cc_start: 0.8362 (t) cc_final: 0.8070 (p) REVERT: Y 287 GLU cc_start: 0.7574 (pm20) cc_final: 0.7348 (pm20) REVERT: Y 327 ARG cc_start: 0.7686 (ttm-80) cc_final: 0.7374 (ttm-80) REVERT: Y 339 SER cc_start: 0.8385 (t) cc_final: 0.7970 (p) REVERT: Y 350 ARG cc_start: 0.7645 (OUTLIER) cc_final: 0.7337 (mtm110) REVERT: Y 370 ILE cc_start: 0.9060 (mt) cc_final: 0.8808 (mt) REVERT: Y 373 GLN cc_start: 0.8769 (tt0) cc_final: 0.8445 (mm110) REVERT: Y 384 LEU cc_start: 0.8903 (tp) cc_final: 0.8635 (tt) REVERT: Y 389 LYS cc_start: 0.8789 (ttpt) cc_final: 0.8266 (mmmm) REVERT: Y 390 THR cc_start: 0.8754 (p) cc_final: 0.8451 (p) REVERT: Y 393 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7817 (mt-10) REVERT: Y 407 GLN cc_start: 0.8557 (OUTLIER) cc_final: 0.8134 (tp-100) REVERT: Y 411 MET cc_start: 0.8559 (mtp) cc_final: 0.8315 (mtp) REVERT: Y 412 LYS cc_start: 0.8934 (mmmt) cc_final: 0.8580 (tptm) REVERT: Y 419 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7948 (mm-30) REVERT: Y 420 VAL cc_start: 0.8728 (OUTLIER) cc_final: 0.8196 (m) REVERT: Y 424 LYS cc_start: 0.8523 (mtmm) cc_final: 0.8196 (mtmm) REVERT: Y 444 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7179 (tm-30) REVERT: Y 456 ILE cc_start: 0.8795 (mt) cc_final: 0.8161 (mt) REVERT: Z 297 ARG cc_start: 0.8358 (tpp80) cc_final: 0.8060 (tpp80) REVERT: Z 303 GLU cc_start: 0.7872 (tt0) cc_final: 0.7511 (tt0) REVERT: Z 310 ARG cc_start: 0.8043 (mtt-85) cc_final: 0.7376 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7927 (ttm110) cc_final: 0.7385 (mtm110) outliers start: 152 outliers final: 101 residues processed: 1195 average time/residue: 0.4566 time to fit residues: 824.6284 Evaluate side-chains 1250 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 1120 time to evaluate : 3.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 957 THR Chi-restraints excluded: chain Q residue 973 THR Chi-restraints excluded: chain Q residue 1034 THR Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1296 THR Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1405 MET Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain Q residue 1430 GLU Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 156 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain R residue 165 PHE Chi-restraints excluded: chain R residue 181 ASN Chi-restraints excluded: chain R residue 212 ILE Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 694 THR Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 181 LEU Chi-restraints excluded: chain T residue 230 VAL Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 265 VAL Chi-restraints excluded: chain T residue 271 GLN Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 310 ASN Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 411 MET Chi-restraints excluded: chain U residue 432 ASP Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 146 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 194 VAL Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 400 LEU Chi-restraints excluded: chain V residue 406 MET Chi-restraints excluded: chain V residue 429 SER Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 455 ILE Chi-restraints excluded: chain V residue 461 ASN Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 44 MET Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 232 ARG Chi-restraints excluded: chain W residue 235 VAL Chi-restraints excluded: chain W residue 255 LEU Chi-restraints excluded: chain W residue 379 LEU Chi-restraints excluded: chain W residue 438 LYS Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 90 LEU Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 147 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 216 ASP Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 362 ASP Chi-restraints excluded: chain X residue 418 LEU Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 350 ARG Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 213 optimal weight: 0.2980 chunk 343 optimal weight: 0.8980 chunk 209 optimal weight: 2.9990 chunk 163 optimal weight: 0.0980 chunk 239 optimal weight: 1.9990 chunk 360 optimal weight: 0.7980 chunk 331 optimal weight: 0.9980 chunk 287 optimal weight: 3.9990 chunk 29 optimal weight: 0.5980 chunk 221 optimal weight: 1.9990 chunk 176 optimal weight: 0.3980 overall best weight: 0.4380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q1228 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 159 ASN R 224 ASN ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 HIS T 29 HIS T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 289 ASN V 341 ASN ** V 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 GLN W 373 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 190 GLN Y 401 ASN Y 451 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.4377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 29139 Z= 0.179 Angle : 0.641 16.281 39425 Z= 0.313 Chirality : 0.044 0.207 4626 Planarity : 0.004 0.056 5049 Dihedral : 6.911 148.363 4012 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.34 % Favored : 96.64 % Rotamer: Outliers : 4.02 % Allowed : 29.87 % Favored : 66.11 % 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: 0.28 (0.14), residues: 3626 helix: 0.99 (0.14), residues: 1519 sheet: 0.10 (0.21), residues: 613 loop : -0.52 (0.17), residues: 1494 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP Q1361 HIS 0.004 0.001 HIS V 250 PHE 0.031 0.001 PHE Y 254 TYR 0.031 0.001 TYR V 186 ARG 0.013 0.001 ARG T 258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7252 Ramachandran restraints generated. 3626 Oldfield, 0 Emsley, 3626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1260 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 1133 time to evaluate : 3.459 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: 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: 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: symmetry clash REVERT: Q 960 GLN cc_start: 0.8330 (mm-40) cc_final: 0.7992 (mm-40) REVERT: Q 1005 MET cc_start: 0.6803 (mmp) cc_final: 0.6122 (mmp) REVERT: Q 1023 ASP cc_start: 0.7714 (t0) cc_final: 0.7157 (t0) REVERT: Q 1027 SER cc_start: 0.8594 (m) cc_final: 0.8087 (p) REVERT: Q 1100 ASN cc_start: 0.7771 (t0) cc_final: 0.7309 (t0) REVERT: Q 1112 LYS cc_start: 0.8856 (mttp) cc_final: 0.8289 (ttmm) REVERT: Q 1125 CYS cc_start: 0.8698 (m) cc_final: 0.8149 (t) REVERT: Q 1142 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7548 (mtm-85) REVERT: Q 1148 LEU cc_start: 0.8527 (tt) cc_final: 0.7801 (mp) REVERT: Q 1150 LYS cc_start: 0.8411 (tttm) cc_final: 0.7565 (ttmm) REVERT: Q 1154 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6628 (mp0) REVERT: Q 1173 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7142 (mp0) REVERT: Q 1195 LYS cc_start: 0.7906 (tppt) cc_final: 0.7063 (tppt) REVERT: Q 1222 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7377 (tm-30) REVERT: Q 1230 THR cc_start: 0.8584 (m) cc_final: 0.8297 (p) REVERT: Q 1231 ASN cc_start: 0.8579 (t0) cc_final: 0.8225 (t0) REVERT: Q 1241 LEU cc_start: 0.9072 (tp) cc_final: 0.8856 (tp) REVERT: Q 1248 ASP cc_start: 0.7321 (t70) cc_final: 0.6801 (t0) REVERT: Q 1256 ASN cc_start: 0.8426 (m-40) cc_final: 0.8063 (m110) REVERT: Q 1261 LYS cc_start: 0.8593 (mttt) cc_final: 0.8245 (mtmm) REVERT: Q 1266 GLU cc_start: 0.8113 (tm-30) cc_final: 0.7698 (tm-30) REVERT: Q 1267 ASP cc_start: 0.8541 (m-30) cc_final: 0.7825 (m-30) REVERT: Q 1276 GLU cc_start: 0.8238 (tp30) cc_final: 0.7958 (tp30) REVERT: Q 1291 MET cc_start: 0.7970 (tpt) cc_final: 0.7383 (tpt) REVERT: Q 1295 ILE cc_start: 0.8009 (mt) cc_final: 0.7611 (mm) REVERT: Q 1302 ARG cc_start: 0.8091 (ttt180) cc_final: 0.7563 (mtp-110) REVERT: Q 1314 GLU cc_start: 0.4426 (OUTLIER) cc_final: 0.2899 (mm-30) REVERT: Q 1324 MET cc_start: 0.6405 (mmm) cc_final: 0.6135 (mmm) REVERT: Q 1331 MET cc_start: 0.7758 (tpp) cc_final: 0.7338 (tpp) REVERT: Q 1334 TYR cc_start: 0.7532 (p90) cc_final: 0.6861 (p90) REVERT: Q 1335 LEU cc_start: 0.8212 (OUTLIER) cc_final: 0.7860 (mp) REVERT: Q 1337 TYR cc_start: 0.7041 (t80) cc_final: 0.6514 (m-80) REVERT: R 35 ASN cc_start: 0.8827 (t0) cc_final: 0.8618 (m-40) REVERT: R 55 ASN cc_start: 0.8517 (p0) cc_final: 0.8219 (p0) REVERT: R 112 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8393 (tm-30) REVERT: R 150 TRP cc_start: 0.8558 (m100) cc_final: 0.8329 (m100) REVERT: R 156 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7539 (pm20) REVERT: R 182 LYS cc_start: 0.9085 (mmmm) cc_final: 0.8838 (mmmm) REVERT: R 191 HIS cc_start: 0.6715 (t-90) cc_final: 0.4809 (m90) REVERT: R 192 GLU cc_start: 0.7106 (mt-10) cc_final: 0.6230 (mm-30) REVERT: R 193 ASP cc_start: 0.7259 (m-30) cc_final: 0.6866 (m-30) REVERT: R 214 TRP cc_start: 0.7120 (t-100) cc_final: 0.5920 (t-100) REVERT: R 218 GLN cc_start: 0.8126 (mp10) cc_final: 0.7700 (mp10) REVERT: R 226 LEU cc_start: 0.8346 (mt) cc_final: 0.8019 (mt) REVERT: R 230 LYS cc_start: 0.8547 (tttt) cc_final: 0.8234 (tttt) REVERT: R 242 GLN cc_start: 0.8332 (mt0) cc_final: 0.8114 (pt0) REVERT: R 246 MET cc_start: 0.8448 (ttp) cc_final: 0.7993 (ttp) REVERT: R 251 CYS cc_start: 0.7683 (OUTLIER) cc_final: 0.6876 (m) REVERT: R 260 ASP cc_start: 0.7850 (m-30) cc_final: 0.7426 (p0) REVERT: R 270 LEU cc_start: 0.9077 (mm) cc_final: 0.8833 (pp) REVERT: R 592 HIS cc_start: 0.8143 (t-90) cc_final: 0.7147 (t-90) REVERT: R 610 HIS cc_start: 0.8178 (m90) cc_final: 0.7739 (m-70) REVERT: R 612 MET cc_start: 0.7594 (tpp) cc_final: 0.7273 (tpp) REVERT: R 619 ILE cc_start: 0.8424 (mm) cc_final: 0.7886 (tp) REVERT: R 627 GLN cc_start: 0.8285 (pt0) cc_final: 0.8019 (pt0) REVERT: R 633 GLN cc_start: 0.8503 (mp10) cc_final: 0.7925 (mp10) REVERT: R 642 SER cc_start: 0.8644 (m) cc_final: 0.8244 (p) REVERT: R 643 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7403 (mm-30) REVERT: R 647 LEU cc_start: 0.8307 (mp) cc_final: 0.7945 (mp) REVERT: R 648 LYS cc_start: 0.8268 (mttp) cc_final: 0.7942 (mtpp) REVERT: R 661 SER cc_start: 0.8761 (m) cc_final: 0.8330 (p) REVERT: R 664 MET cc_start: 0.8438 (mtm) cc_final: 0.8060 (mtp) REVERT: R 681 LYS cc_start: 0.8913 (tptt) cc_final: 0.8665 (tttt) REVERT: R 699 THR cc_start: 0.7842 (m) cc_final: 0.7322 (p) REVERT: R 721 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7861 (tp30) REVERT: R 722 GLU cc_start: 0.8108 (pp20) cc_final: 0.7467 (pp20) REVERT: R 723 GLN cc_start: 0.8389 (mm-40) cc_final: 0.7732 (mm-40) REVERT: R 724 TYR cc_start: 0.8610 (t80) cc_final: 0.7855 (t80) REVERT: R 729 ILE cc_start: 0.6578 (OUTLIER) cc_final: 0.6351 (tt) REVERT: R 744 GLU cc_start: 0.7047 (mp0) cc_final: 0.6527 (mp0) REVERT: R 751 LYS cc_start: 0.8288 (mmtt) cc_final: 0.7981 (mmtt) REVERT: S 70 GLU cc_start: 0.7661 (tp30) cc_final: 0.7236 (tp30) REVERT: S 72 LYS cc_start: 0.8870 (mttp) cc_final: 0.8584 (mttp) REVERT: S 110 ARG cc_start: 0.8357 (mtm-85) cc_final: 0.8138 (mpp80) REVERT: S 140 TYR cc_start: 0.8544 (t80) cc_final: 0.8249 (t80) REVERT: T 56 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7637 (mm-30) REVERT: T 95 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7859 (mm-30) REVERT: T 134 LYS cc_start: 0.8276 (mmmt) cc_final: 0.8020 (mmmt) REVERT: T 177 LYS cc_start: 0.8257 (tttt) cc_final: 0.7741 (mtpp) REVERT: T 178 THR cc_start: 0.8853 (m) cc_final: 0.8564 (t) REVERT: T 193 LYS cc_start: 0.8364 (mmmt) cc_final: 0.7994 (mmmt) REVERT: T 203 GLU cc_start: 0.8015 (tp30) cc_final: 0.7798 (tp30) REVERT: T 229 TYR cc_start: 0.8553 (m-80) cc_final: 0.7609 (m-80) REVERT: T 230 VAL cc_start: 0.8884 (OUTLIER) cc_final: 0.8602 (m) REVERT: T 240 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7934 (ttmt) REVERT: T 273 LEU cc_start: 0.7557 (tp) cc_final: 0.7327 (tt) REVERT: T 279 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7162 (pt0) REVERT: T 295 TYR cc_start: 0.8457 (m-80) cc_final: 0.8105 (m-80) REVERT: T 331 ASN cc_start: 0.8215 (OUTLIER) cc_final: 0.7938 (p0) REVERT: T 347 VAL cc_start: 0.8578 (t) cc_final: 0.8308 (p) REVERT: T 371 ARG cc_start: 0.7779 (mtp-110) cc_final: 0.7458 (ptm-80) REVERT: T 381 ARG cc_start: 0.8428 (ttt-90) cc_final: 0.7985 (ttm-80) REVERT: T 382 THR cc_start: 0.8519 (p) cc_final: 0.7882 (p) REVERT: T 385 GLU cc_start: 0.8253 (pt0) cc_final: 0.7583 (pp20) REVERT: T 389 THR cc_start: 0.8527 (m) cc_final: 0.8228 (p) REVERT: T 391 GLU cc_start: 0.8319 (tp30) cc_final: 0.7951 (mm-30) REVERT: T 395 VAL cc_start: 0.8502 (t) cc_final: 0.8272 (t) REVERT: T 401 ASP cc_start: 0.8343 (m-30) cc_final: 0.7270 (m-30) REVERT: T 417 GLN cc_start: 0.8008 (mt0) cc_final: 0.7630 (mt0) REVERT: T 431 ARG cc_start: 0.7523 (mtm180) cc_final: 0.6798 (mtm180) REVERT: T 438 ASP cc_start: 0.8093 (m-30) cc_final: 0.7420 (m-30) REVERT: T 441 GLU cc_start: 0.8024 (tp30) cc_final: 0.7687 (tp30) REVERT: T 448 ASP cc_start: 0.7172 (p0) cc_final: 0.6825 (p0) REVERT: T 457 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8110 (mm-30) REVERT: U 26 ILE cc_start: 0.8337 (mt) cc_final: 0.8130 (mm) REVERT: U 42 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7353 (mt-10) REVERT: U 60 MET cc_start: 0.8543 (ttm) cc_final: 0.8238 (mtm) REVERT: U 86 MET cc_start: 0.7875 (mmm) cc_final: 0.7247 (mmm) REVERT: U 90 GLN cc_start: 0.8236 (mm-40) cc_final: 0.7801 (mm110) REVERT: U 94 LYS cc_start: 0.8762 (tppt) cc_final: 0.8301 (tptp) REVERT: U 104 SER cc_start: 0.8675 (m) cc_final: 0.8288 (t) REVERT: U 105 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7089 (mt-10) REVERT: U 110 GLU cc_start: 0.7860 (pp20) cc_final: 0.7431 (pp20) REVERT: U 119 GLN cc_start: 0.8022 (mt0) cc_final: 0.7758 (mt0) REVERT: U 123 LYS cc_start: 0.8308 (mttp) cc_final: 0.7922 (mttp) REVERT: U 130 LYS cc_start: 0.8390 (mtmm) cc_final: 0.8163 (mtmm) REVERT: U 139 GLU cc_start: 0.7570 (tp30) cc_final: 0.6811 (tp30) REVERT: U 161 LYS cc_start: 0.8522 (ptmm) cc_final: 0.7902 (ptmm) REVERT: U 166 GLU cc_start: 0.7480 (OUTLIER) cc_final: 0.7003 (tp30) REVERT: U 176 ILE cc_start: 0.8240 (mt) cc_final: 0.8006 (mt) REVERT: U 182 GLU cc_start: 0.7986 (tm-30) cc_final: 0.7652 (tm-30) REVERT: U 185 LEU cc_start: 0.8514 (mm) cc_final: 0.8290 (mt) REVERT: U 188 ASP cc_start: 0.8009 (m-30) cc_final: 0.7152 (m-30) REVERT: U 189 VAL cc_start: 0.8481 (t) cc_final: 0.7974 (p) REVERT: U 193 ASP cc_start: 0.7812 (t0) cc_final: 0.7275 (t0) REVERT: U 194 LYS cc_start: 0.8460 (ttpp) cc_final: 0.7925 (ttpt) REVERT: U 198 LYS cc_start: 0.8482 (tttm) cc_final: 0.8165 (tttm) REVERT: U 238 THR cc_start: 0.8663 (m) cc_final: 0.8454 (t) REVERT: U 245 ASP cc_start: 0.8374 (m-30) cc_final: 0.8131 (t0) REVERT: U 258 PHE cc_start: 0.8251 (m-80) cc_final: 0.7712 (m-80) REVERT: U 272 GLN cc_start: 0.7867 (tp40) cc_final: 0.7402 (tp40) REVERT: U 276 LYS cc_start: 0.8896 (tptt) cc_final: 0.8439 (tptm) REVERT: U 281 LYS cc_start: 0.8813 (tttm) cc_final: 0.8447 (ttmm) REVERT: U 315 ASP cc_start: 0.8192 (t0) cc_final: 0.7872 (t0) REVERT: U 338 LYS cc_start: 0.8754 (mttt) cc_final: 0.8467 (mtpp) REVERT: U 339 SER cc_start: 0.8922 (m) cc_final: 0.8429 (t) REVERT: U 349 ASP cc_start: 0.8603 (t0) cc_final: 0.8171 (m-30) REVERT: U 351 SER cc_start: 0.8510 (t) cc_final: 0.8240 (p) REVERT: U 365 LYS cc_start: 0.8814 (ttpt) cc_final: 0.8463 (ttmt) REVERT: U 373 GLN cc_start: 0.8678 (tm-30) cc_final: 0.8427 (tm-30) REVERT: U 376 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7936 (mm-30) REVERT: U 389 LYS cc_start: 0.8878 (mmmt) cc_final: 0.8647 (mmmt) REVERT: U 399 SER cc_start: 0.8243 (m) cc_final: 0.7993 (p) REVERT: U 400 SER cc_start: 0.8308 (t) cc_final: 0.7886 (m) REVERT: U 404 SER cc_start: 0.8831 (t) cc_final: 0.8515 (m) REVERT: U 411 MET cc_start: 0.6921 (mpt) cc_final: 0.6650 (mpt) REVERT: U 424 LYS cc_start: 0.8190 (mmtt) cc_final: 0.7906 (mmtt) REVERT: U 428 LEU cc_start: 0.8663 (mt) cc_final: 0.8321 (pp) REVERT: U 438 LYS cc_start: 0.8419 (mtpp) cc_final: 0.8189 (mtpp) REVERT: U 444 GLU cc_start: 0.7858 (tp30) cc_final: 0.7267 (tp30) REVERT: V 30 ILE cc_start: 0.8253 (mt) cc_final: 0.7926 (mm) REVERT: V 31 LYS cc_start: 0.8158 (mmpt) cc_final: 0.7673 (mmtm) REVERT: V 35 LEU cc_start: 0.8245 (mp) cc_final: 0.7698 (mm) REVERT: V 51 GLN cc_start: 0.7928 (mm-40) cc_final: 0.7484 (mm-40) REVERT: V 52 ILE cc_start: 0.8646 (mp) cc_final: 0.8218 (mm) REVERT: V 56 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7323 (mm-30) REVERT: V 69 LYS cc_start: 0.7796 (mtmm) cc_final: 0.7571 (mtmm) REVERT: V 99 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7865 (ttmm) REVERT: V 114 GLU cc_start: 0.7745 (mt-10) cc_final: 0.6993 (mt-10) REVERT: V 127 ARG cc_start: 0.7890 (ttm110) cc_final: 0.7565 (ttm170) REVERT: V 135 GLU cc_start: 0.7417 (tp30) cc_final: 0.7089 (tp30) REVERT: V 144 VAL cc_start: 0.8224 (t) cc_final: 0.7910 (m) REVERT: V 146 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.7195 (pp20) REVERT: V 148 THR cc_start: 0.8511 (OUTLIER) cc_final: 0.8239 (p) REVERT: V 167 ILE cc_start: 0.8486 (mt) cc_final: 0.8009 (mp) REVERT: V 180 ARG cc_start: 0.7834 (ttm-80) cc_final: 0.7250 (tpt-90) REVERT: V 187 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7366 (mt-10) REVERT: V 194 VAL cc_start: 0.8303 (OUTLIER) cc_final: 0.7313 (t) REVERT: V 201 TYR cc_start: 0.8385 (t80) cc_final: 0.8088 (t80) REVERT: V 203 GLU cc_start: 0.7587 (tt0) cc_final: 0.7106 (tt0) REVERT: V 218 TYR cc_start: 0.8606 (m-80) cc_final: 0.8159 (m-80) REVERT: V 222 PHE cc_start: 0.7965 (m-80) cc_final: 0.7611 (m-10) REVERT: V 253 ASP cc_start: 0.7314 (m-30) cc_final: 0.7038 (m-30) REVERT: V 254 VAL cc_start: 0.8656 (t) cc_final: 0.8398 (m) REVERT: V 263 GLN cc_start: 0.8357 (mm-40) cc_final: 0.7990 (mm110) REVERT: V 268 MET cc_start: 0.7477 (mmm) cc_final: 0.7088 (mmm) REVERT: V 274 LYS cc_start: 0.8460 (tttp) cc_final: 0.8203 (ttmt) REVERT: V 312 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7710 (mm-30) REVERT: V 318 ILE cc_start: 0.8537 (tp) cc_final: 0.8252 (tt) REVERT: V 325 ASN cc_start: 0.8302 (t0) cc_final: 0.7628 (t0) REVERT: V 326 LYS cc_start: 0.8517 (tmmt) cc_final: 0.8273 (tttt) REVERT: V 329 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7305 (mm-30) REVERT: V 336 VAL cc_start: 0.8058 (m) cc_final: 0.7259 (t) REVERT: V 344 MET cc_start: 0.8706 (mmt) cc_final: 0.8445 (mmm) REVERT: V 379 GLU cc_start: 0.8493 (mt-10) cc_final: 0.7890 (mt-10) REVERT: V 403 LEU cc_start: 0.8797 (mt) cc_final: 0.8537 (mm) REVERT: V 427 GLN cc_start: 0.8073 (pt0) cc_final: 0.7775 (pt0) REVERT: V 443 LYS cc_start: 0.8209 (mtmm) cc_final: 0.7690 (ptpt) REVERT: V 450 LYS cc_start: 0.7661 (mtmt) cc_final: 0.6987 (mttt) REVERT: V 453 THR cc_start: 0.8637 (m) cc_final: 0.8222 (p) REVERT: V 454 LYS cc_start: 0.8770 (mptt) cc_final: 0.8261 (mmtt) REVERT: W 42 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7469 (mt-10) REVERT: W 45 VAL cc_start: 0.8625 (OUTLIER) cc_final: 0.8409 (p) REVERT: W 52 ARG cc_start: 0.8076 (ttt90) cc_final: 0.7736 (ttt90) REVERT: W 66 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8382 (mm) REVERT: W 113 LYS cc_start: 0.8487 (mttp) cc_final: 0.7952 (mtpp) REVERT: W 131 GLU cc_start: 0.7198 (mt-10) cc_final: 0.6852 (pt0) REVERT: W 142 GLU cc_start: 0.7651 (pp20) cc_final: 0.7437 (tm-30) REVERT: W 159 THR cc_start: 0.8531 (m) cc_final: 0.7968 (p) REVERT: W 164 ASP cc_start: 0.8537 (t0) cc_final: 0.8266 (t0) REVERT: W 183 LYS cc_start: 0.8339 (mptt) cc_final: 0.8123 (mptt) REVERT: W 200 THR cc_start: 0.8529 (OUTLIER) cc_final: 0.8149 (p) REVERT: W 229 LEU cc_start: 0.8601 (tp) cc_final: 0.8293 (tp) REVERT: W 235 VAL cc_start: 0.8359 (OUTLIER) cc_final: 0.7817 (m) REVERT: W 261 ASP cc_start: 0.7686 (t0) cc_final: 0.6931 (t0) REVERT: W 264 GLU cc_start: 0.7513 (mt-10) cc_final: 0.6700 (mt-10) REVERT: W 271 ASP cc_start: 0.7721 (m-30) cc_final: 0.7461 (m-30) REVERT: W 281 LYS cc_start: 0.8810 (tttm) cc_final: 0.8313 (tppt) REVERT: W 302 ASP cc_start: 0.8251 (t0) cc_final: 0.7962 (t0) REVERT: W 306 PHE cc_start: 0.8271 (m-80) cc_final: 0.7913 (m-80) REVERT: W 310 ASN cc_start: 0.7919 (m-40) cc_final: 0.7668 (m-40) REVERT: W 311 ARG cc_start: 0.7347 (mmm160) cc_final: 0.7106 (mmm160) REVERT: W 326 ASN cc_start: 0.8654 (p0) cc_final: 0.8389 (p0) REVERT: W 361 GLU cc_start: 0.8062 (pm20) cc_final: 0.7833 (pm20) REVERT: W 365 LYS cc_start: 0.9020 (tmmt) cc_final: 0.8747 (tmmt) REVERT: W 367 ILE cc_start: 0.8533 (mt) cc_final: 0.8196 (tt) REVERT: W 375 GLU cc_start: 0.8115 (tp30) cc_final: 0.7689 (tp30) REVERT: W 389 LYS cc_start: 0.8731 (tppt) cc_final: 0.7550 (tppt) REVERT: W 393 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7812 (mm-30) REVERT: W 414 LYS cc_start: 0.8804 (mttt) cc_final: 0.8447 (mmtt) REVERT: W 424 LYS cc_start: 0.8595 (ptpt) cc_final: 0.8227 (ptpt) REVERT: W 438 LYS cc_start: 0.8772 (pttt) cc_final: 0.8570 (pttt) REVERT: X 95 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7885 (mm-30) REVERT: X 109 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7684 (mt-10) REVERT: X 117 LYS cc_start: 0.7987 (ptpp) cc_final: 0.7537 (ptpt) REVERT: X 123 GLU cc_start: 0.8301 (pt0) cc_final: 0.7821 (tt0) REVERT: X 125 PHE cc_start: 0.7796 (OUTLIER) cc_final: 0.7523 (t80) REVERT: X 139 VAL cc_start: 0.7994 (OUTLIER) cc_final: 0.7772 (p) REVERT: X 141 GLU cc_start: 0.7197 (pm20) cc_final: 0.6892 (pm20) REVERT: X 171 LYS cc_start: 0.8291 (ptmt) cc_final: 0.7984 (ptmt) REVERT: X 186 TYR cc_start: 0.8515 (t80) cc_final: 0.8241 (t80) REVERT: X 189 ILE cc_start: 0.9104 (mm) cc_final: 0.8827 (mt) REVERT: X 198 ASP cc_start: 0.7454 (m-30) cc_final: 0.6169 (m-30) REVERT: X 201 TYR cc_start: 0.7397 (t80) cc_final: 0.7010 (t80) REVERT: X 205 ASN cc_start: 0.8244 (m-40) cc_final: 0.7954 (t0) REVERT: X 211 ARG cc_start: 0.7861 (ttt-90) cc_final: 0.7020 (ttt-90) REVERT: X 239 LYS cc_start: 0.8141 (ptpt) cc_final: 0.7900 (ptpp) REVERT: X 245 GLN cc_start: 0.7804 (tp40) cc_final: 0.7456 (tp40) REVERT: X 251 ASP cc_start: 0.7772 (m-30) cc_final: 0.7329 (m-30) REVERT: X 256 ASN cc_start: 0.8137 (m-40) cc_final: 0.7580 (m110) REVERT: X 258 ARG cc_start: 0.7198 (mmm160) cc_final: 0.6902 (mmm160) REVERT: X 277 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8489 (mtmt) REVERT: X 282 GLU cc_start: 0.7505 (tp30) cc_final: 0.6852 (tp30) REVERT: X 290 LYS cc_start: 0.8493 (tppt) cc_final: 0.7800 (tppt) REVERT: X 292 VAL cc_start: 0.8853 (t) cc_final: 0.8636 (m) REVERT: X 309 PHE cc_start: 0.8418 (t80) cc_final: 0.8180 (t80) REVERT: X 312 GLU cc_start: 0.7853 (mp0) cc_final: 0.7623 (pm20) REVERT: X 315 MET cc_start: 0.7788 (mtp) cc_final: 0.7565 (ttm) REVERT: X 328 LEU cc_start: 0.8774 (mt) cc_final: 0.8464 (mm) REVERT: X 341 ASN cc_start: 0.8425 (p0) cc_final: 0.8165 (p0) REVERT: X 344 MET cc_start: 0.7540 (mmm) cc_final: 0.7300 (mmm) REVERT: X 365 ASP cc_start: 0.8452 (t0) cc_final: 0.8065 (t70) REVERT: X 377 LYS cc_start: 0.8317 (ttpp) cc_final: 0.7841 (ttpp) REVERT: X 378 ASP cc_start: 0.7877 (p0) cc_final: 0.7468 (t70) REVERT: X 380 ILE cc_start: 0.8676 (mt) cc_final: 0.8457 (tt) REVERT: X 385 GLU cc_start: 0.8303 (pp20) cc_final: 0.7810 (pp20) REVERT: X 391 GLU cc_start: 0.8681 (tt0) cc_final: 0.7960 (tp30) REVERT: X 392 ARG cc_start: 0.8701 (mtm180) cc_final: 0.8111 (ptp-170) REVERT: X 401 ASP cc_start: 0.7983 (m-30) cc_final: 0.7639 (m-30) REVERT: X 406 MET cc_start: 0.8313 (mtp) cc_final: 0.7962 (ttm) REVERT: X 418 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8525 (mm) REVERT: X 441 GLU cc_start: 0.7753 (tp30) cc_final: 0.7254 (tp30) REVERT: X 443 LYS cc_start: 0.8292 (tmmt) cc_final: 0.7970 (ttmm) REVERT: X 454 LYS cc_start: 0.8327 (tmmt) cc_final: 0.7365 (tmmt) REVERT: X 457 GLU cc_start: 0.7663 (pp20) cc_final: 0.7354 (pp20) REVERT: X 458 THR cc_start: 0.8034 (m) cc_final: 0.7527 (p) REVERT: Y 36 GLN cc_start: 0.8686 (mm-40) cc_final: 0.8472 (mm-40) REVERT: Y 47 GLN cc_start: 0.8341 (mm-40) cc_final: 0.7856 (mm-40) REVERT: Y 51 ARG cc_start: 0.8293 (mtm-85) cc_final: 0.7968 (mtp180) REVERT: Y 59 LYS cc_start: 0.8426 (mmmt) cc_final: 0.8162 (tptp) REVERT: Y 62 GLN cc_start: 0.9014 (mm-40) cc_final: 0.8577 (mt0) REVERT: Y 111 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7609 (tp) REVERT: Y 113 LYS cc_start: 0.8342 (ptpp) cc_final: 0.7892 (mtmm) REVERT: Y 175 MET cc_start: 0.9040 (tpp) cc_final: 0.8316 (tpp) REVERT: Y 182 GLU cc_start: 0.8053 (pt0) cc_final: 0.7658 (tm-30) REVERT: Y 208 ARG cc_start: 0.7811 (mmm-85) cc_final: 0.7559 (mmm-85) REVERT: Y 229 LEU cc_start: 0.8565 (tp) cc_final: 0.8136 (tp) REVERT: Y 231 LYS cc_start: 0.8451 (mttp) cc_final: 0.8056 (mttp) REVERT: Y 266 ARG cc_start: 0.7171 (mtm-85) cc_final: 0.6803 (mtm-85) REVERT: Y 271 ASP cc_start: 0.8115 (t0) cc_final: 0.7706 (t0) REVERT: Y 272 GLN cc_start: 0.8305 (mt0) cc_final: 0.8098 (tt0) REVERT: Y 273 ILE cc_start: 0.8547 (mt) cc_final: 0.8309 (tt) REVERT: Y 274 ASN cc_start: 0.8478 (m-40) cc_final: 0.7941 (m-40) REVERT: Y 277 VAL cc_start: 0.8347 (t) cc_final: 0.8051 (p) REVERT: Y 287 GLU cc_start: 0.7531 (pm20) cc_final: 0.7322 (pm20) REVERT: Y 327 ARG cc_start: 0.7678 (ttm-80) cc_final: 0.7425 (ttm-80) REVERT: Y 339 SER cc_start: 0.8399 (t) cc_final: 0.7968 (p) REVERT: Y 350 ARG cc_start: 0.7563 (OUTLIER) cc_final: 0.7341 (mtm110) REVERT: Y 370 ILE cc_start: 0.9054 (mt) cc_final: 0.8803 (mt) REVERT: Y 373 GLN cc_start: 0.8751 (tt0) cc_final: 0.8441 (mm-40) REVERT: Y 382 ASP cc_start: 0.8364 (p0) cc_final: 0.8116 (p0) REVERT: Y 384 LEU cc_start: 0.8886 (tp) cc_final: 0.8616 (tt) REVERT: Y 389 LYS cc_start: 0.8780 (ttpt) cc_final: 0.8246 (mmmm) REVERT: Y 390 THR cc_start: 0.8743 (p) cc_final: 0.8443 (p) REVERT: Y 393 GLU cc_start: 0.8222 (mt-10) cc_final: 0.7811 (mt-10) REVERT: Y 407 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.8206 (tp40) REVERT: Y 412 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8631 (tptm) REVERT: Y 419 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7935 (mm-30) REVERT: Y 420 VAL cc_start: 0.8706 (OUTLIER) cc_final: 0.7992 (m) REVERT: Y 424 LYS cc_start: 0.8536 (mtmm) cc_final: 0.8215 (mtmm) REVERT: Y 444 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7310 (tp30) REVERT: Y 456 ILE cc_start: 0.8797 (mt) cc_final: 0.8131 (mt) REVERT: Z 297 ARG cc_start: 0.8325 (tpp80) cc_final: 0.8064 (tpp80) REVERT: Z 303 GLU cc_start: 0.7869 (tt0) cc_final: 0.7506 (tt0) REVERT: Z 310 ARG cc_start: 0.8048 (mtt-85) cc_final: 0.7173 (mmm-85) REVERT: Z 311 ARG cc_start: 0.7889 (ttm110) cc_final: 0.7320 (mtm110) outliers start: 127 outliers final: 88 residues processed: 1191 average time/residue: 0.4578 time to fit residues: 823.2223 Evaluate side-chains 1219 residues out of total 3175 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 1106 time to evaluate : 3.649 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 957 THR Chi-restraints excluded: chain Q residue 973 THR Chi-restraints excluded: chain Q residue 1034 THR Chi-restraints excluded: chain Q residue 1071 THR Chi-restraints excluded: chain Q residue 1154 GLU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1270 LYS Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1296 THR Chi-restraints excluded: chain Q residue 1314 GLU Chi-restraints excluded: chain Q residue 1327 MET Chi-restraints excluded: chain Q residue 1335 LEU Chi-restraints excluded: chain Q residue 1405 MET Chi-restraints excluded: chain Q residue 1427 THR Chi-restraints excluded: chain R residue 22 ARG Chi-restraints excluded: chain R residue 34 TYR Chi-restraints excluded: chain R residue 58 THR Chi-restraints excluded: chain R residue 105 VAL Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 156 GLU Chi-restraints excluded: chain R residue 165 PHE Chi-restraints excluded: chain R residue 181 ASN Chi-restraints excluded: chain R residue 227 MET Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain R residue 251 CYS Chi-restraints excluded: chain R residue 621 VAL Chi-restraints excluded: chain R residue 638 ILE Chi-restraints excluded: chain R residue 640 GLU Chi-restraints excluded: chain R residue 729 ILE Chi-restraints excluded: chain S residue 79 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 130 ASN Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 181 LEU Chi-restraints excluded: chain T residue 230 VAL Chi-restraints excluded: chain T residue 244 VAL Chi-restraints excluded: chain T residue 279 GLU Chi-restraints excluded: chain T residue 331 ASN Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 380 ILE Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 436 VAL Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain U residue 133 THR Chi-restraints excluded: chain U residue 158 LEU Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 166 GLU Chi-restraints excluded: chain U residue 269 VAL Chi-restraints excluded: chain U residue 331 LYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain V residue 99 LYS Chi-restraints excluded: chain V residue 146 GLU Chi-restraints excluded: chain V residue 148 THR Chi-restraints excluded: chain V residue 194 VAL Chi-restraints excluded: chain V residue 199 VAL Chi-restraints excluded: chain V residue 331 ASN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 393 LEU Chi-restraints excluded: chain V residue 419 LEU Chi-restraints excluded: chain V residue 429 SER Chi-restraints excluded: chain V residue 448 ASP Chi-restraints excluded: chain V residue 461 ASN Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 44 MET Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 63 ASN Chi-restraints excluded: chain W residue 66 ILE Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain W residue 105 GLU Chi-restraints excluded: chain W residue 200 THR Chi-restraints excluded: chain W residue 220 ARG Chi-restraints excluded: chain W residue 235 VAL Chi-restraints excluded: chain W residue 255 LEU Chi-restraints excluded: chain W residue 352 ILE Chi-restraints excluded: chain W residue 373 GLN Chi-restraints excluded: chain W residue 379 LEU Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 64 LEU Chi-restraints excluded: chain X residue 68 LYS Chi-restraints excluded: chain X residue 106 VAL Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 178 THR Chi-restraints excluded: chain X residue 195 SER Chi-restraints excluded: chain X residue 206 THR Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 340 SER Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 418 LEU Chi-restraints excluded: chain X residue 437 ASN Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 86 MET Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 128 LYS Chi-restraints excluded: chain Y residue 171 LEU Chi-restraints excluded: chain Y residue 191 SER Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Y residue 336 ASN Chi-restraints excluded: chain Y residue 350 ARG Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 377 VAL Chi-restraints excluded: chain Y residue 392 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 420 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 228 optimal weight: 6.9990 chunk 305 optimal weight: 0.9980 chunk 87 optimal weight: 4.9990 chunk 264 optimal weight: 2.9990 chunk 42 optimal weight: 4.9990 chunk 79 optimal weight: 0.6980 chunk 287 optimal weight: 2.9990 chunk 120 optimal weight: 4.9990 chunk 295 optimal weight: 0.9980 chunk 36 optimal weight: 1.9990 chunk 52 optimal weight: 0.9980 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1228 HIS ** Q1316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 224 ASN R 242 GLN R 659 GLN T 27 HIS ** T 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 124 ASN ** T 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 49 GLN ** U 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 341 ASN V 437 ASN ** W 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 GLN ** W 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.128411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.109915 restraints weight = 56740.154| |-----------------------------------------------------------------------------| r_work (start): 0.3525 rms_B_bonded: 3.19 r_work: 0.3379 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3379 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.4419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.213 29139 Z= 0.272 Angle : 0.769 59.200 39425 Z= 0.402 Chirality : 0.045 0.701 4626 Planarity : 0.004 0.056 5049 Dihedral : 6.915 148.428 4012 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.42 % Favored : 96.55 % Rotamer: Outliers : 3.96 % Allowed : 30.38 % Favored : 65.66 % Cbeta Deviations : 0.03 % 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: 0.27 (0.14), residues: 3626 helix: 0.98 (0.14), residues: 1519 sheet: 0.10 (0.21), residues: 613 loop : -0.52 (0.17), residues: 1494 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP Q1361 HIS 0.020 0.001 HIS R 613 PHE 0.028 0.001 PHE Y 254 TYR 0.030 0.002 TYR R 240 ARG 0.022 0.000 ARG V 371 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12374.35 seconds wall clock time: 221 minutes 22.45 seconds (13282.45 seconds total)