Starting phenix.real_space_refine on Tue Feb 20 17:28:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.48 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8eu9_28609/02_2024/8eu9_28609_neut_updated.pdb" } resolution = 3.48 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.022 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 17928 2.51 5 N 4917 2.21 5 O 5565 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "Q ASP 955": "OD1" <-> "OD2" Residue "Q TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 1127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1154": "OE1" <-> "OE2" Residue "Q GLU 1176": "OE1" <-> "OE2" Residue "Q TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 1294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1306": "OE1" <-> "OE2" Residue "Q GLU 1332": "OE1" <-> "OE2" Residue "R GLU 30": "OE1" <-> "OE2" Residue "R PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 101": "OD1" <-> "OD2" Residue "R GLU 156": "OE1" <-> "OE2" Residue "R TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 225": "OD1" <-> "OD2" Residue "R GLU 268": "OE1" <-> "OE2" Residue "R PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 584": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 643": "OE1" <-> "OE2" Residue "R PHE 650": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 724": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 733": "OE1" <-> "OE2" Residue "R TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S GLU 41": "OE1" <-> "OE2" Residue "S ASP 69": "OD1" <-> "OD2" Residue "S PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 154": "OE1" <-> "OE2" Residue "S TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 119": "OE1" <-> "OE2" Residue "T GLU 187": "OE1" <-> "OE2" Residue "T TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 246": "OD1" <-> "OD2" Residue "T GLU 287": "OE1" <-> "OE2" Residue "T ASP 362": "OD1" <-> "OD2" Residue "T GLU 409": "OE1" <-> "OE2" Residue "U PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 132": "OE1" <-> "OE2" Residue "U GLU 282": "OE1" <-> "OE2" Residue "U GLU 283": "OE1" <-> "OE2" Residue "U ASP 315": "OD1" <-> "OD2" Residue "U GLU 376": "OE1" <-> "OE2" Residue "U PHE 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 442": "OE1" <-> "OE2" Residue "U GLU 444": "OE1" <-> "OE2" Residue "V ASP 63": "OD1" <-> "OD2" Residue "V GLU 123": "OE1" <-> "OE2" Residue "V GLU 135": "OE1" <-> "OE2" Residue "V GLU 153": "OE1" <-> "OE2" Residue "V ASP 182": "OD1" <-> "OD2" Residue "V GLU 187": "OE1" <-> "OE2" Residue "V ASP 264": "OD1" <-> "OD2" Residue "V GLU 319": "OE1" <-> "OE2" Residue "V GLU 385": "OE1" <-> "OE2" Residue "V GLU 457": "OE1" <-> "OE2" Residue "W PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 282": "OE1" <-> "OE2" Residue "W TYR 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 45": "OE1" <-> "OE2" Residue "X GLU 119": "OE1" <-> "OE2" Residue "X TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 287": "OE1" <-> "OE2" Residue "X ASP 376": "OD1" <-> "OD2" Residue "X GLU 457": "OE1" <-> "OE2" Residue "Y GLU 110": "OE1" <-> "OE2" Residue "Y ASP 177": "OD1" <-> "OD2" Residue "Y PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 302": "OD1" <-> "OD2" Residue "Y ASP 315": "OD1" <-> "OD2" Residue "Y TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 450": "OD1" <-> "OD2" Residue "Z PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 314": "OE1" <-> "OE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 28517 Number of models: 1 Model: "" Number of chains: 16 Chain: "Q" Number of atoms: 3413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3413 Classifications: {'peptide': 426} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 22, 'TRANS': 403} Chain breaks: 6 Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 50 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "R" Number of atoms: 3489 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3489 Classifications: {'peptide': 440} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 28, 'TRANS': 411} Chain breaks: 1 Unresolved non-hydrogen bonds: 48 Unresolved non-hydrogen angles: 62 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 1, 'ASN:plan1': 2, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "S" Number of atoms: 969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 969 Classifications: {'peptide': 121} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 8, 'TRANS': 112} Chain breaks: 2 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "T" Number of atoms: 3338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3338 Classifications: {'peptide': 437} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 17, 'TRANS': 419} Chain breaks: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "U" Number of atoms: 3333 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3333 Classifications: {'peptide': 436} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 10, 'TRANS': 425} Chain breaks: 1 Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "V" Number of atoms: 3388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 443, 3388 Classifications: {'peptide': 443} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 18, 'TRANS': 424} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 13 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 8 Chain: "W" Number of atoms: 3389 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3389 Classifications: {'peptide': 442} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 10, 'TRANS': 431} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "X" Number of atoms: 3376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3376 Classifications: {'peptide': 442} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 18, 'TRANS': 423} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "Y" Number of atoms: 3412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3412 Classifications: {'peptide': 445} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 10, 'TRANS': 434} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 2 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: 14.85, per 1000 atoms: 0.52 Number of scatterers: 28517 At special positions: 0 Unit cell: (134.435, 194.555, 147.795, 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 5565 8.00 N 4917 7.00 C 17928 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 11.23 Conformation dependent library (CDL) restraints added in 5.2 seconds 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6830 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 152 helices and 31 sheets defined 37.9% alpha, 13.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.92 Creating SS restraints... Processing helix chain 'Q' and resid 958 through 969 Processing helix chain 'Q' and resid 981 through 984 No H-bonds generated for 'chain 'Q' and resid 981 through 984' Processing helix chain 'Q' and resid 1000 through 1012 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 1132 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 1191 removed outlier: 3.587A pdb=" N LEU Q1190 " --> pdb=" O VAL Q1186 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU Q1191 " --> pdb=" O MET Q1187 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 1186 through 1191' 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 1228 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 1265 through 1267 No H-bonds generated for 'chain 'Q' and resid 1265 through 1267' Processing helix chain 'Q' and resid 1280 through 1282 No H-bonds generated for 'chain 'Q' and resid 1280 through 1282' Processing helix chain 'Q' and resid 1291 through 1296 Processing helix chain 'Q' and resid 1301 through 1310 Processing helix chain 'Q' and resid 1320 through 1322 No H-bonds generated for 'chain 'Q' and resid 1320 through 1322' Processing helix chain 'Q' and resid 1328 through 1336 Processing helix chain 'Q' and resid 1360 through 1363 No H-bonds generated for 'chain 'Q' and resid 1360 through 1363' Processing helix chain 'Q' and resid 1398 through 1407 removed outlier: 3.607A pdb=" N ARG Q1407 " --> pdb=" O GLN Q1403 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1428 through 1439 removed outlier: 3.526A pdb=" N ARG Q1435 " --> pdb=" O ARG Q1431 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN Q1438 " --> pdb=" O ASP Q1434 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS Q1439 " --> pdb=" O ARG Q1435 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 87 Processing helix chain 'R' and resid 90 through 95 Processing helix chain 'R' and resid 108 through 122 Processing helix chain 'R' and resid 144 through 154 Processing helix chain 'R' and resid 168 through 176 Processing helix chain 'R' and resid 216 through 230 Processing helix chain 'R' and resid 240 through 249 Processing helix chain 'R' and resid 257 through 262 removed outlier: 3.687A pdb=" N GLU R 262 " --> pdb=" O ASP R 258 " (cutoff:3.500A) Processing helix chain 'R' and resid 590 through 596 Processing helix chain 'R' and resid 606 through 610 Processing helix chain 'R' and resid 618 through 624 Proline residue: R 622 - end of helix No H-bonds generated for 'chain 'R' and resid 618 through 624' Processing helix chain 'R' and resid 628 through 631 Processing helix chain 'R' and resid 638 through 647 Processing helix chain 'R' and resid 659 through 666 Processing helix chain 'R' and resid 680 through 691 removed outlier: 3.509A 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 Processing helix chain 'R' and resid 731 through 736 Processing helix chain 'R' and resid 738 through 740 No H-bonds generated for 'chain 'R' and resid 738 through 740' Processing helix chain 'S' and resid 30 through 40 Processing helix chain 'S' and resid 63 through 82 Processing helix chain 'S' and resid 137 through 142 Processing helix chain 'S' and resid 151 through 159 removed outlier: 3.908A pdb=" N LEU S 158 " --> pdb=" O GLU S 154 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ARG S 159 " --> pdb=" O TYR S 155 " (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: 3.504A 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 128 Processing helix chain 'T' and resid 183 through 192 Processing helix chain 'T' and resid 219 through 221 No H-bonds generated for 'chain 'T' and resid 219 through 221' 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: 4.039A 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 361 through 366 removed outlier: 3.995A pdb=" N ARG T 366 " --> pdb=" O ASP T 362 " (cutoff:3.500A) 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: 4.632A 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 Processing helix chain 'U' and resid 48 through 63 Processing helix chain 'U' and resid 81 through 92 Processing helix chain 'U' and resid 113 through 124 removed outlier: 3.921A 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: 3.777A 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 310 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 375 Processing helix chain 'U' and resid 381 through 393 Processing helix chain 'U' and resid 396 through 412 removed outlier: 4.352A pdb=" N SER U 404 " --> pdb=" O SER U 400 " (cutoff:3.500A) removed outlier: 4.121A 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: 3.576A 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 155 through 157 No H-bonds generated for 'chain 'V' and resid 155 through 157' Processing helix chain 'V' and resid 183 through 191 removed outlier: 3.890A pdb=" N SER V 188 " --> pdb=" O THR V 184 " (cutoff:3.500A) Processing helix chain 'V' and resid 249 through 257 Processing helix chain 'V' and resid 265 through 272 removed outlier: 3.853A pdb=" N LEU V 272 " --> pdb=" O MET V 268 " (cutoff:3.500A) Processing helix chain 'V' and resid 282 through 298 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 329 removed outlier: 3.983A pdb=" N LYS V 326 " --> pdb=" O THR V 322 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU V 329 " --> pdb=" O ASN V 325 " (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 364 No H-bonds generated for 'chain 'V' and resid 361 through 364' 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 428 removed outlier: 3.845A pdb=" N LEU V 419 " --> pdb=" O ALA V 415 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ALA V 420 " --> pdb=" O LEU V 416 " (cutoff:3.500A) Proline residue: V 421 - end of helix Processing helix chain 'V' and resid 436 through 445 Processing helix chain 'V' and resid 449 through 458 Processing helix chain 'W' and resid 48 through 63 Processing helix chain 'W' and resid 81 through 91 Processing helix chain 'W' and resid 104 through 106 No H-bonds generated for 'chain 'W' and resid 104 through 106' 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 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 350 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: 4.045A pdb=" N ILE W 403 " --> pdb=" O SER W 399 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N SER W 404 " --> pdb=" O SER W 400 " (cutoff:3.500A) removed outlier: 4.051A 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 442 Processing helix chain 'W' and resid 444 through 446 No H-bonds generated for 'chain 'W' and resid 444 through 446' Processing helix chain 'X' and resid 45 through 47 No H-bonds generated for 'chain 'X' and resid 45 through 47' 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 109 No H-bonds generated for 'chain 'X' and resid 107 through 109' Processing helix chain 'X' and resid 117 through 128 removed outlier: 3.727A pdb=" N ALA X 128 " --> pdb=" O ASN X 124 " (cutoff:3.500A) Processing helix chain 'X' and resid 183 through 191 removed outlier: 4.037A pdb=" N GLU X 187 " --> pdb=" O THR X 184 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN X 190 " --> pdb=" O GLU X 187 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG X 191 " --> pdb=" O SER X 188 " (cutoff:3.500A) Processing helix chain 'X' and resid 249 through 257 Processing helix chain 'X' and resid 266 through 272 Processing helix chain 'X' and resid 282 through 298 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 327 removed outlier: 3.948A pdb=" N LYS X 326 " --> pdb=" O THR X 322 " (cutoff:3.500A) 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 364 No H-bonds generated for 'chain 'X' and resid 361 through 364' Processing helix chain 'X' and resid 377 through 390 Processing helix chain 'X' and resid 397 through 409 Processing helix chain 'X' and resid 412 through 416 Processing helix chain 'X' and resid 419 through 428 Processing helix chain 'X' and resid 436 through 445 Processing helix chain 'X' and resid 449 through 457 Processing helix chain 'Y' and resid 48 through 63 Processing helix chain 'Y' and resid 81 through 92 Processing helix chain 'Y' and resid 104 through 106 No H-bonds generated for 'chain 'Y' and resid 104 through 106' Processing helix chain 'Y' and resid 113 through 122 Processing helix chain 'Y' and resid 173 through 181 Processing helix chain 'Y' and resid 241 through 249 removed outlier: 3.901A pdb=" N ASP Y 245 " --> pdb=" O LEU Y 241 " (cutoff:3.500A) Processing helix chain 'Y' and resid 253 through 259 removed outlier: 4.051A pdb=" N THR Y 259 " --> pdb=" O ALA Y 256 " (cutoff:3.500A) Processing helix chain 'Y' and resid 267 through 282 Processing helix chain 'Y' and resid 298 through 300 No H-bonds generated for 'chain 'Y' and resid 298 through 300' Processing helix chain 'Y' and resid 303 through 311 removed outlier: 3.773A pdb=" N ARG Y 311 " --> pdb=" O SER Y 307 " (cutoff:3.500A) 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 350 removed outlier: 3.745A pdb=" N ARG Y 350 " --> pdb=" O ASP Y 346 " (cutoff:3.500A) 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: 3.947A pdb=" N ILE Y 403 " --> pdb=" O SER Y 399 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N SER Y 404 " --> pdb=" O SER Y 400 " (cutoff:3.500A) removed outlier: 4.087A 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 helix chain 'Y' and resid 444 through 446 No H-bonds generated for 'chain 'Y' and resid 444 through 446' Processing sheet with id= A, first strand: chain 'Q' and resid 949 through 954 removed outlier: 6.191A pdb=" N VAL Q1419 " --> pdb=" O ILE Q 950 " (cutoff:3.500A) removed outlier: 7.771A pdb=" N VAL Q 952 " --> pdb=" O VAL Q1419 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ARG Q1421 " --> pdb=" O VAL Q 952 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N CYS Q 954 " --> pdb=" O ARG Q1421 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N LEU Q1423 " --> pdb=" O CYS Q 954 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'Q' and resid 1082 through 1085 removed outlier: 6.979A pdb=" N THR Q1220 " --> pdb=" O TYR Q1083 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N LEU Q1085 " --> pdb=" O THR Q1220 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N GLU Q1222 " --> pdb=" O LEU Q1085 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'Q' and resid 1317 through 1319 removed outlier: 7.393A pdb=" N PHE Q1370 " --> pdb=" O VAL Q1318 " (cutoff:3.500A) No H-bonds generated for sheet with id= C Processing sheet with id= D, first strand: chain 'R' and resid 16 through 18 removed outlier: 7.831A pdb=" N VAL R 276 " --> pdb=" O ASP R 17 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'R' and resid 40 through 43 removed outlier: 3.504A pdb=" N ARG R 50 " --> pdb=" O ASP R 43 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'R' and resid 700 through 702 removed outlier: 6.417A pdb=" N VAL R 668 " --> pdb=" O ASN R 701 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N LEU R 185 " --> pdb=" O LEU R 669 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N THR R 671 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE R 187 " --> pdb=" O THR R 671 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'R' and resid 198 through 200 Processing sheet with id= H, first strand: chain 'T' and resid 368 through 372 removed outlier: 6.574A pdb=" N VAL T 336 " --> pdb=" O ILE T 75 " (cutoff:3.500A) removed outlier: 7.865A pdb=" N LEU T 77 " --> pdb=" O VAL T 336 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N LEU T 338 " --> pdb=" O LEU T 77 " (cutoff:3.500A) removed outlier: 8.612A pdb=" N GLY T 79 " --> pdb=" O LEU T 338 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'T' and resid 238 through 248 Processing sheet with id= J, first strand: chain 'T' and resid 175 through 181 removed outlier: 3.822A pdb=" N GLU T 146 " --> pdb=" O GLY T 169 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LYS T 171 " --> pdb=" O VAL T 144 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N VAL T 144 " --> pdb=" O LYS T 171 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLY T 142 " --> pdb=" O ILE T 200 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N ASP T 198 " --> pdb=" O VAL T 144 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLY T 213 " --> pdb=" O VAL T 199 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N TYR T 201 " --> pdb=" O ARG T 211 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N ARG T 211 " --> pdb=" O TYR T 201 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N GLU T 203 " --> pdb=" O VAL T 209 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N VAL T 209 " --> pdb=" O GLU T 203 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'T' and resid 344 through 346 Processing sheet with id= L, first strand: chain 'U' and resid 352 through 355 removed outlier: 6.595A pdb=" N VAL U 321 " --> pdb=" O VAL U 71 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N VAL U 73 " --> pdb=" O VAL U 321 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N MET U 323 " --> pdb=" O VAL U 73 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'U' and resid 287 through 290 removed outlier: 3.746A pdb=" N GLU U 131 " --> pdb=" O VAL U 235 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS U 233 " --> pdb=" O THR U 133 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'U' and resid 166 through 171 removed outlier: 4.226A pdb=" N GLY U 156 " --> pdb=" O LEU U 171 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN U 155 " --> pdb=" O ASP U 146 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N LYS U 161 " --> pdb=" O VAL U 140 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N VAL U 140 " --> pdb=" O LYS U 161 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASP U 188 " --> pdb=" O VAL U 140 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY U 203 " --> pdb=" O VAL U 189 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N SER U 191 " --> pdb=" O LYS U 201 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N LYS U 201 " --> pdb=" O SER U 191 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N ASP U 193 " --> pdb=" O ILE U 199 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N ILE U 199 " --> pdb=" O ASP U 193 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'V' and resid 367 through 371 removed outlier: 6.986A pdb=" N ALA V 74 " --> pdb=" O LEU V 368 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N VAL V 370 " --> pdb=" O ALA V 74 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N LEU V 76 " --> pdb=" O VAL V 370 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N VAL V 336 " --> pdb=" O ILE V 75 " (cutoff:3.500A) removed outlier: 8.247A pdb=" N LEU V 77 " --> pdb=" O VAL V 336 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LEU V 338 " --> pdb=" O LEU V 77 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'V' and resid 239 through 248 Processing sheet with id= Q, first strand: chain 'V' and resid 176 through 181 removed outlier: 3.502A pdb=" N VAL V 166 " --> pdb=" O LEU V 181 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N HIS V 165 " --> pdb=" O GLU V 150 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU V 146 " --> pdb=" O GLY V 169 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N LYS V 171 " --> pdb=" O VAL V 144 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N VAL V 144 " --> pdb=" O LYS V 171 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ASP V 198 " --> pdb=" O VAL V 144 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLY V 213 " --> pdb=" O VAL V 199 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N TYR V 201 " --> pdb=" O ARG V 211 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ARG V 211 " --> pdb=" O TYR V 201 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N GLU V 203 " --> pdb=" O VAL V 209 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N VAL V 209 " --> pdb=" O GLU V 203 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'V' and resid 344 through 346 Processing sheet with id= S, first strand: chain 'W' and resid 352 through 355 removed outlier: 6.140A pdb=" N VAL W 321 " --> pdb=" O VAL W 71 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N VAL W 73 " --> pdb=" O VAL W 321 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N MET W 323 " --> pdb=" O VAL W 73 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'W' and resid 231 through 240 Processing sheet with id= U, first strand: chain 'W' and resid 166 through 171 removed outlier: 4.042A pdb=" N GLY W 156 " --> pdb=" O LEU W 171 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N LYS W 161 " --> pdb=" O VAL W 140 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N VAL W 140 " --> pdb=" O LYS W 161 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASP W 188 " --> pdb=" O VAL W 140 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N SER W 191 " --> pdb=" O LYS W 201 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N LYS W 201 " --> pdb=" O SER W 191 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ASP W 193 " --> pdb=" O ILE W 199 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ILE W 199 " --> pdb=" O ASP W 193 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'W' and resid 329 through 331 Processing sheet with id= W, first strand: chain 'X' and resid 368 through 371 removed outlier: 6.491A pdb=" N VAL X 336 " --> pdb=" O ILE X 75 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N LEU X 77 " --> pdb=" O VAL X 336 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N LEU X 338 " --> pdb=" O LEU X 77 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N LEU X 308 " --> pdb=" O VAL X 337 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N ALA X 339 " --> pdb=" O LEU X 308 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N ILE X 310 " --> pdb=" O ALA X 339 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N CYS X 103 " --> pdb=" O VAL X 307 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'X' and resid 245 through 248 Processing sheet with id= Y, first strand: chain 'X' and resid 238 through 241 removed outlier: 3.508A pdb=" N TYR X 140 " --> pdb=" O ILE X 202 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ASP X 198 " --> pdb=" O VAL X 144 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N TYR X 201 " --> pdb=" O ARG X 211 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N ARG X 211 " --> pdb=" O TYR X 201 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N GLU X 203 " --> pdb=" O VAL X 209 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N VAL X 209 " --> pdb=" O GLU X 203 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'X' and resid 175 through 181 removed outlier: 4.001A pdb=" N HIS X 165 " --> pdb=" O GLU X 150 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU X 146 " --> pdb=" O GLY X 169 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N LYS X 171 " --> pdb=" O VAL X 144 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N VAL X 144 " --> pdb=" O LYS X 171 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'X' and resid 344 through 346 Processing sheet with id= AB, first strand: chain 'Y' and resid 352 through 355 removed outlier: 3.518A pdb=" N ILE Y 352 " --> pdb=" O ALA Y 70 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N VAL Y 321 " --> pdb=" O VAL Y 71 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N VAL Y 73 " --> pdb=" O VAL Y 321 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N MET Y 323 " --> pdb=" O VAL Y 73 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'Y' and resid 287 through 290 Processing sheet with id= AD, first strand: chain 'Y' and resid 135 through 139 removed outlier: 3.515A pdb=" N GLY Y 203 " --> pdb=" O VAL Y 189 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N SER Y 191 " --> pdb=" O LYS Y 201 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N LYS Y 201 " --> pdb=" O SER Y 191 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N ASP Y 193 " --> pdb=" O ILE Y 199 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N ILE Y 199 " --> pdb=" O ASP Y 193 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'Z' and resid 307 through 310 removed outlier: 3.511A pdb=" N LEU Z 309 " --> pdb=" O LEU Z 316 " (cutoff:3.500A) 1019 hydrogen bonds defined for protein. 2958 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: 10.31 Time building geometry restraints manager: 11.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 8448 1.33 - 1.46: 5920 1.46 - 1.58: 14389 1.58 - 1.71: 18 1.71 - 1.83: 166 Bond restraints: 28941 Sorted by residual: bond pdb=" N SER S 50 " pdb=" CA SER S 50 " ideal model delta sigma weight residual 1.454 1.486 -0.032 1.21e-02 6.83e+03 7.01e+00 bond pdb=" N ASP R 29 " pdb=" CA ASP R 29 " ideal model delta sigma weight residual 1.457 1.491 -0.034 1.29e-02 6.01e+03 6.86e+00 bond pdb=" N PHE R 28 " pdb=" CA PHE R 28 " ideal model delta sigma weight residual 1.454 1.488 -0.034 1.34e-02 5.57e+03 6.57e+00 bond pdb=" N LYS S 49 " pdb=" CA LYS S 49 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.28e-02 6.10e+03 6.32e+00 bond pdb=" N LEU R 614 " pdb=" CA LEU R 614 " ideal model delta sigma weight residual 1.452 1.484 -0.033 1.30e-02 5.92e+03 6.31e+00 ... (remaining 28936 not shown) Histogram of bond angle deviations from ideal: 96.05 - 104.30: 410 104.30 - 112.56: 15533 112.56 - 120.82: 14064 120.82 - 129.07: 9050 129.07 - 137.33: 118 Bond angle restraints: 39175 Sorted by residual: angle pdb=" CB MET Q1288 " pdb=" CG MET Q1288 " pdb=" SD MET Q1288 " ideal model delta sigma weight residual 112.70 134.01 -21.31 3.00e+00 1.11e-01 5.04e+01 angle pdb=" CB MET S 147 " pdb=" CG MET S 147 " pdb=" SD MET S 147 " ideal model delta sigma weight residual 112.70 131.29 -18.59 3.00e+00 1.11e-01 3.84e+01 angle pdb=" CB MET X 122 " pdb=" CG MET X 122 " pdb=" SD MET X 122 " ideal model delta sigma weight residual 112.70 131.00 -18.30 3.00e+00 1.11e-01 3.72e+01 angle pdb=" CB MET W 215 " pdb=" CG MET W 215 " pdb=" SD MET W 215 " ideal model delta sigma weight residual 112.70 130.37 -17.67 3.00e+00 1.11e-01 3.47e+01 angle pdb=" CA LEU Q1319 " pdb=" CB LEU Q1319 " pdb=" CG LEU Q1319 " ideal model delta sigma weight residual 116.30 136.81 -20.51 3.50e+00 8.16e-02 3.44e+01 ... (remaining 39170 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.38: 17163 35.38 - 70.76: 535 70.76 - 106.14: 60 106.14 - 141.52: 5 141.52 - 176.91: 3 Dihedral angle restraints: 17766 sinusoidal: 7193 harmonic: 10573 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 -60.00 116.91 -176.91 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' ADP V 501 " pdb=" O5' ADP V 501 " pdb=" PA ADP V 501 " pdb=" O2A ADP V 501 " ideal model delta sinusoidal sigma weight residual -60.00 88.87 -148.87 1 2.00e+01 2.50e-03 4.45e+01 dihedral pdb=" C5' ADP W 501 " pdb=" O5' ADP W 501 " pdb=" PA ADP W 501 " pdb=" O2A ADP W 501 " ideal model delta sinusoidal sigma weight residual -60.00 82.88 -142.88 1 2.00e+01 2.50e-03 4.31e+01 ... (remaining 17763 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.138: 4506 0.138 - 0.277: 100 0.277 - 0.415: 3 0.415 - 0.553: 0 0.553 - 0.691: 1 Chirality restraints: 4610 Sorted by residual: chirality pdb=" CB ILE U 125 " pdb=" CA ILE U 125 " pdb=" CG1 ILE U 125 " pdb=" CG2 ILE U 125 " both_signs ideal model delta sigma weight residual False 2.64 1.95 0.69 2.00e-01 2.50e+01 1.19e+01 chirality pdb=" CB ILE Y 149 " pdb=" CA ILE Y 149 " pdb=" CG1 ILE Y 149 " pdb=" CG2 ILE Y 149 " both_signs ideal model delta sigma weight residual False 2.64 2.23 0.41 2.00e-01 2.50e+01 4.25e+00 chirality pdb=" CG LEU Q1335 " pdb=" CB LEU Q1335 " pdb=" CD1 LEU Q1335 " pdb=" CD2 LEU Q1335 " both_signs ideal model delta sigma weight residual False -2.59 -2.26 -0.33 2.00e-01 2.50e+01 2.70e+00 ... (remaining 4607 not shown) Planarity restraints: 5022 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP V 63 " 0.020 2.00e-02 2.50e+03 3.91e-02 1.53e+01 pdb=" CG ASP V 63 " -0.068 2.00e-02 2.50e+03 pdb=" OD1 ASP V 63 " 0.025 2.00e-02 2.50e+03 pdb=" OD2 ASP V 63 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP X 182 " 0.053 5.00e-02 4.00e+02 8.03e-02 1.03e+01 pdb=" N PRO X 183 " -0.139 5.00e-02 4.00e+02 pdb=" CA PRO X 183 " 0.042 5.00e-02 4.00e+02 pdb=" CD PRO X 183 " 0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LYS V 174 " 0.015 2.00e-02 2.50e+03 3.06e-02 9.37e+00 pdb=" C LYS V 174 " -0.053 2.00e-02 2.50e+03 pdb=" O LYS V 174 " 0.019 2.00e-02 2.50e+03 pdb=" N GLY V 175 " 0.018 2.00e-02 2.50e+03 ... (remaining 5019 not shown) Histogram of nonbonded interaction distances: 1.53 - 2.20: 3 2.20 - 2.88: 10550 2.88 - 3.55: 41105 3.55 - 4.23: 66655 4.23 - 4.90: 113643 Nonbonded interactions: 231956 Sorted by model distance: nonbonded pdb=" OD1 ASN T 325 " pdb=" NE ARG T 366 " model vdw 1.528 2.520 nonbonded pdb=" OD1 ASN T 325 " pdb=" CZ ARG T 366 " model vdw 2.125 3.270 nonbonded pdb=" O LEU R 647 " pdb=" OG SER R 652 " model vdw 2.173 2.440 nonbonded pdb=" OG SER T 355 " pdb=" O VAL T 359 " model vdw 2.229 2.440 nonbonded pdb=" O GLU Q1332 " pdb=" OG1 THR Q1336 " model vdw 2.274 2.440 ... (remaining 231951 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 or (resid 23 and (name N or name CA or name C or name O \ or name CB )) or resid 24 through 98 or (resid 99 through 100 and (name N or na \ me CA or name C or name O or name CB )) or resid 101 through 187 or (resid 188 a \ nd (name N or name CA or name C or name O or name CB )) or resid 189 through 233 \ or (resid 234 and (name N or name CA or name C or name O or name CB )) or resid \ 235 through 259 or (resid 260 and (name N or name CA or name C or name O or nam \ e CB )) or resid 261 through 313 or (resid 314 and (name N or name CA or name C \ or name O or name CB )) or resid 315 through 337 or (resid 338 through 339 and ( \ name N or name CA or name C or name O or name CB )) or resid 340 through 380 or \ (resid 381 and (name N or name CA or name C or name O or name CB )) or resid 382 \ through 440 or (resid 441 through 442 and (name N or name CA or name C or name \ O or name CB )) or resid 443 through 463 or resid 501)) selection = (chain 'V' and (resid 22 through 116 or (resid 117 and (name N or name CA or nam \ e C or name O or name CB )) or resid 118 through 154 or (resid 161 through 163 a \ nd (name N or name CA or name C or name O or name CB )) or resid 164 through 233 \ or (resid 234 and (name N or name CA or name C or name O or name CB )) or resid \ 235 through 259 or (resid 260 and (name N or name CA or name C or name O or nam \ e CB )) or resid 261 through 262 or (resid 263 and (name N or name CA or name C \ or name O or name CB )) or resid 264 through 273 or (resid 274 and (name N or na \ me CA or name C or name O or name CB )) or resid 275 through 337 or (resid 338 t \ hrough 339 and (name N or name CA or name C or name O or name CB )) or resid 340 \ through 380 or (resid 381 and (name N or name CA or name C or name O or name CB \ )) or resid 382 through 440 or (resid 441 through 442 and (name N or name CA or \ name C or name O or name CB )) or resid 443 through 455 or (resid 456 and (name \ N or name CA or name C or name O or name CB )) or resid 457 through 462 or (res \ id 463 and (name N or name CA or name C or name O or name CB )) or resid 501)) selection = (chain 'X' and (resid 22 or (resid 23 and (name N or name CA or name C or name O \ or name CB )) or resid 24 through 98 or (resid 99 through 100 and (name N or na \ me CA or name C or name O or name CB )) or resid 101 through 116 or (resid 117 a \ nd (name N or name CA or name C or name O or name CB )) or resid 118 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 187 or (resid 188 and (name N or name CA or name C or n \ ame O or name CB )) or resid 189 through 262 or (resid 263 and (name N or name C \ A or name C or name O or name CB )) or resid 264 through 273 or (resid 274 and ( \ name N or name CA or name C or name O or name CB )) or resid 275 through 313 or \ (resid 314 and (name N or name CA or name C or name O or name CB )) or resid 315 \ through 455 or (resid 456 and (name N or name CA or name C or name O or name CB \ )) or resid 457 through 462 or (resid 463 and (name N or name CA or name C or n \ ame O or name CB )) or resid 501)) } ncs_group { reference = (chain 'U' and (resid 18 through 162 or (resid 163 through 164 and (name N or na \ me CA or name C or name O or name CB )) or resid 165 through 170 or (resid 171 a \ nd (name N or name CA or name C or name O or name CB )) or resid 172 through 181 \ or (resid 182 and (name N or name CA or name C or name O or name CB )) or resid \ 183 through 232 or (resid 233 and (name N or name CA or name C or name O or nam \ e CB )) or resid 234 through 297 or (resid 298 and (name N or name CA or name C \ or name O or name CB )) or resid 299 through 459 or resid 501)) selection = (chain 'W' and (resid 18 through 39 or (resid 40 and (name N or name CA or name \ C or name O or name CB )) or resid 41 through 44 or (resid 45 and (name N or nam \ e CA or name C or name O or name CB )) or resid 46 through 133 or (resid 134 and \ (name N or name CA or name C or name O or name CB )) or resid 135 through 170 o \ r (resid 171 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 72 through 200 or (resid 201 and (name N or name CA or name C or name O or name \ CB )) or resid 202 through 210 or resid 221 through 232 or (resid 233 and (name \ N or name CA or name C or name O or name CB )) or resid 234 through 297 or (resi \ d 298 and (name N or name CA or name C or name O or name CB )) or resid 299 thro \ ugh 412 or (resid 413 and (name N or name CA or name C or name O or name CB )) o \ r resid 414 through 459 or resid 501)) selection = (chain 'Y' and (resid 18 through 39 or (resid 40 and (name N or name CA or name \ C or name O or name CB )) or resid 41 through 44 or (resid 45 and (name N or nam \ e CA or name C or name O or name CB )) or resid 46 through 133 or (resid 134 and \ (name N or name CA or name C or name O or name CB )) or resid 135 through 162 o \ r (resid 163 through 164 and (name N or name CA or name C or name O or name CB ) \ ) or resid 165 through 181 or (resid 182 and (name N or name CA or name C or nam \ e O or name CB )) or resid 183 through 200 or (resid 201 and (name N or name CA \ or name C or name O or name CB )) or resid 202 through 210 or resid 221 through \ 412 or (resid 413 and (name N or name CA or name C or name O or name CB )) or re \ sid 414 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: 7.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 23.400 Check model and map are aligned: 0.440 Set scattering table: 0.280 Process input model: 74.710 Find NCS groups from input model: 2.360 Set up NCS constraints: 0.120 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:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 111.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7600 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 0.074 28941 Z= 0.384 Angle : 1.056 21.307 39175 Z= 0.549 Chirality : 0.056 0.691 4610 Planarity : 0.007 0.108 5022 Dihedral : 17.255 176.906 10936 Min Nonbonded Distance : 1.528 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 0.00 % Allowed : 20.55 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.12), residues: 3618 helix: -1.39 (0.11), residues: 1469 sheet: -0.25 (0.22), residues: 559 loop : -1.22 (0.14), residues: 1590 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP Y 280 HIS 0.011 0.002 HIS V 27 PHE 0.042 0.002 PHE R 281 TYR 0.036 0.003 TYR R 151 ARG 0.017 0.001 ARG X 392 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1225 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1225 time to evaluate : 3.542 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 1027 SER cc_start: 0.9081 (m) cc_final: 0.8533 (p) REVERT: Q 1028 PHE cc_start: 0.8500 (t80) cc_final: 0.8139 (t80) REVERT: Q 1033 LYS cc_start: 0.8381 (ptmt) cc_final: 0.7799 (ptpp) REVERT: Q 1075 TYR cc_start: 0.7784 (t80) cc_final: 0.7304 (t80) REVERT: Q 1077 SER cc_start: 0.8051 (m) cc_final: 0.7671 (p) REVERT: Q 1092 ASP cc_start: 0.7587 (t0) cc_final: 0.7264 (t0) REVERT: Q 1097 ASN cc_start: 0.7634 (t0) cc_final: 0.7140 (t0) REVERT: Q 1109 LYS cc_start: 0.8114 (mtpp) cc_final: 0.7790 (mtpp) REVERT: Q 1112 LYS cc_start: 0.8090 (mttt) cc_final: 0.7828 (ttmm) REVERT: Q 1128 LEU cc_start: 0.8645 (mm) cc_final: 0.8422 (mp) REVERT: Q 1130 LYS cc_start: 0.8532 (tptp) cc_final: 0.8275 (tptp) REVERT: Q 1134 GLU cc_start: 0.8048 (tp30) cc_final: 0.7791 (tp30) REVERT: Q 1138 ASN cc_start: 0.7918 (m110) cc_final: 0.7216 (p0) REVERT: Q 1142 ARG cc_start: 0.7826 (ttm110) cc_final: 0.7405 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8313 (tttp) cc_final: 0.7936 (tttp) REVERT: Q 1163 ASP cc_start: 0.7476 (p0) cc_final: 0.7204 (p0) REVERT: Q 1169 THR cc_start: 0.8556 (m) cc_final: 0.8012 (p) REVERT: Q 1172 GLN cc_start: 0.7498 (mp10) cc_final: 0.7019 (mp10) REVERT: Q 1173 GLU cc_start: 0.8088 (mt-10) cc_final: 0.7735 (mt-10) REVERT: Q 1186 VAL cc_start: 0.8780 (m) cc_final: 0.8418 (m) REVERT: Q 1187 MET cc_start: 0.8154 (pmm) cc_final: 0.7878 (pmm) REVERT: Q 1193 VAL cc_start: 0.8506 (m) cc_final: 0.8107 (t) REVERT: Q 1194 GLU cc_start: 0.7966 (pm20) cc_final: 0.7546 (pm20) REVERT: Q 1200 ARG cc_start: 0.7974 (ttp-110) cc_final: 0.7287 (ttp-110) REVERT: Q 1239 ASP cc_start: 0.7246 (t70) cc_final: 0.6919 (t70) REVERT: Q 1241 LEU cc_start: 0.8887 (mm) cc_final: 0.8569 (mp) REVERT: Q 1242 ILE cc_start: 0.8593 (mt) cc_final: 0.8340 (mt) REVERT: Q 1266 GLU cc_start: 0.7972 (pm20) cc_final: 0.7477 (pm20) REVERT: Q 1267 ASP cc_start: 0.8860 (m-30) cc_final: 0.8620 (m-30) REVERT: Q 1286 ILE cc_start: 0.8346 (mt) cc_final: 0.8136 (mt) REVERT: Q 1331 MET cc_start: 0.7321 (tpp) cc_final: 0.7114 (tpp) REVERT: Q 1405 MET cc_start: 0.6290 (ptm) cc_final: 0.6069 (ptm) REVERT: R 110 LEU cc_start: 0.8644 (mp) cc_final: 0.8334 (mp) REVERT: R 113 GLU cc_start: 0.8704 (tp30) cc_final: 0.8141 (tp30) REVERT: R 195 ASN cc_start: 0.6967 (m-40) cc_final: 0.6477 (m-40) REVERT: R 211 ARG cc_start: 0.6765 (ptt90) cc_final: 0.5595 (ptm160) REVERT: R 218 GLN cc_start: 0.7433 (mp10) cc_final: 0.7138 (mp10) REVERT: R 252 TYR cc_start: 0.6992 (p90) cc_final: 0.6292 (p90) REVERT: R 257 TYR cc_start: 0.8193 (t80) cc_final: 0.7808 (t80) REVERT: R 261 ILE cc_start: 0.8514 (tp) cc_final: 0.8215 (tp) REVERT: R 585 ASP cc_start: 0.7670 (m-30) cc_final: 0.7321 (m-30) REVERT: R 593 LEU cc_start: 0.8558 (mt) cc_final: 0.8311 (mm) REVERT: R 609 GLN cc_start: 0.8638 (tp-100) cc_final: 0.8345 (tp-100) REVERT: R 640 GLU cc_start: 0.7458 (tp30) cc_final: 0.7130 (mt-10) REVERT: R 656 LYS cc_start: 0.8054 (pptt) cc_final: 0.7516 (pptt) REVERT: R 724 TYR cc_start: 0.8651 (t80) cc_final: 0.8300 (t80) REVERT: R 725 ARG cc_start: 0.8261 (tpp-160) cc_final: 0.7741 (tpp-160) REVERT: R 736 GLU cc_start: 0.7767 (tm-30) cc_final: 0.7406 (tm-30) REVERT: R 744 GLU cc_start: 0.8055 (mp0) cc_final: 0.7225 (mp0) REVERT: R 751 LYS cc_start: 0.7200 (mmmt) cc_final: 0.6689 (mmmt) REVERT: S 65 GLN cc_start: 0.8592 (mm110) cc_final: 0.8373 (mm110) REVERT: S 70 GLU cc_start: 0.8753 (tp30) cc_final: 0.8513 (tp30) REVERT: S 99 THR cc_start: 0.7920 (p) cc_final: 0.7675 (p) REVERT: S 117 ASP cc_start: 0.6908 (m-30) cc_final: 0.6699 (m-30) REVERT: S 157 LYS cc_start: 0.8044 (ttpt) cc_final: 0.7655 (ttpt) REVERT: T 35 LEU cc_start: 0.7981 (pt) cc_final: 0.7746 (mp) REVERT: T 36 ASP cc_start: 0.7618 (t0) cc_final: 0.7280 (t70) REVERT: T 37 GLU cc_start: 0.8177 (tm-30) cc_final: 0.7826 (tm-30) REVERT: T 42 LYS cc_start: 0.7784 (tptp) cc_final: 0.7400 (tppp) REVERT: T 66 LYS cc_start: 0.7609 (mttt) cc_final: 0.7228 (mttm) REVERT: T 95 GLU cc_start: 0.8297 (mm-30) cc_final: 0.8014 (mm-30) REVERT: T 134 LYS cc_start: 0.7811 (mtpt) cc_final: 0.7387 (mmmm) REVERT: T 137 LYS cc_start: 0.8430 (tttp) cc_final: 0.7744 (ttmm) REVERT: T 139 VAL cc_start: 0.8492 (t) cc_final: 0.8137 (m) REVERT: T 150 GLU cc_start: 0.7980 (tp30) cc_final: 0.7622 (tp30) REVERT: T 190 GLN cc_start: 0.8085 (mt0) cc_final: 0.7643 (mt0) REVERT: T 225 GLU cc_start: 0.7471 (tp30) cc_final: 0.6897 (tp30) REVERT: T 238 HIS cc_start: 0.8193 (t70) cc_final: 0.7579 (t70) REVERT: T 244 VAL cc_start: 0.8406 (t) cc_final: 0.8177 (m) REVERT: T 269 MET cc_start: 0.7746 (mmm) cc_final: 0.6599 (mmm) REVERT: T 282 GLU cc_start: 0.7916 (tp30) cc_final: 0.7305 (tp30) REVERT: T 287 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7858 (mm-30) REVERT: T 289 ASN cc_start: 0.8696 (m-40) cc_final: 0.8343 (m-40) REVERT: T 302 GLU cc_start: 0.7674 (tt0) cc_final: 0.7194 (tt0) REVERT: T 304 ILE cc_start: 0.8443 (pt) cc_final: 0.8110 (mm) REVERT: T 323 TYR cc_start: 0.8406 (t80) cc_final: 0.8152 (t80) REVERT: T 329 GLU cc_start: 0.7776 (pp20) cc_final: 0.7441 (pp20) REVERT: T 341 ASN cc_start: 0.8359 (p0) cc_final: 0.7881 (p0) REVERT: T 346 THR cc_start: 0.8681 (p) cc_final: 0.8430 (p) REVERT: T 396 GLU cc_start: 0.7436 (tm-30) cc_final: 0.6834 (tm-30) REVERT: T 401 ASP cc_start: 0.8049 (m-30) cc_final: 0.7751 (m-30) REVERT: T 413 ARG cc_start: 0.7893 (mmm-85) cc_final: 0.7371 (mtp85) REVERT: T 417 GLN cc_start: 0.8522 (mt0) cc_final: 0.8152 (mt0) REVERT: T 440 ASN cc_start: 0.8170 (m110) cc_final: 0.7828 (m110) REVERT: T 441 GLU cc_start: 0.8006 (tt0) cc_final: 0.7425 (tt0) REVERT: T 454 LYS cc_start: 0.8315 (mtpt) cc_final: 0.8030 (mtpt) REVERT: U 34 ASN cc_start: 0.8412 (m-40) cc_final: 0.7364 (m-40) REVERT: U 86 MET cc_start: 0.7973 (tpt) cc_final: 0.7689 (tpp) REVERT: U 99 THR cc_start: 0.7850 (m) cc_final: 0.7563 (p) REVERT: U 107 PHE cc_start: 0.8622 (m-80) cc_final: 0.8247 (m-80) REVERT: U 110 GLU cc_start: 0.8341 (mt-10) cc_final: 0.7878 (mp0) REVERT: U 130 LYS cc_start: 0.8499 (mppt) cc_final: 0.8189 (mppt) REVERT: U 140 VAL cc_start: 0.7799 (t) cc_final: 0.7394 (p) REVERT: U 161 LYS cc_start: 0.8435 (tmmt) cc_final: 0.7772 (tmtt) REVERT: U 166 GLU cc_start: 0.7540 (tp30) cc_final: 0.6612 (tp30) REVERT: U 170 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7382 (mt-10) REVERT: U 175 MET cc_start: 0.8007 (tpp) cc_final: 0.7798 (tpp) REVERT: U 180 THR cc_start: 0.8647 (m) cc_final: 0.8193 (t) REVERT: U 189 VAL cc_start: 0.8284 (t) cc_final: 0.7891 (p) REVERT: U 223 GLN cc_start: 0.7604 (tm-30) cc_final: 0.7147 (tm-30) REVERT: U 226 GLU cc_start: 0.7512 (mm-30) cc_final: 0.6996 (mm-30) REVERT: U 235 VAL cc_start: 0.8607 (t) cc_final: 0.8399 (m) REVERT: U 249 SER cc_start: 0.7704 (t) cc_final: 0.7085 (p) REVERT: U 274 ASN cc_start: 0.8213 (m-40) cc_final: 0.7897 (m110) REVERT: U 279 GLU cc_start: 0.7884 (tt0) cc_final: 0.7482 (tt0) REVERT: U 281 LYS cc_start: 0.8843 (tttt) cc_final: 0.8356 (tptp) REVERT: U 287 GLU cc_start: 0.7401 (tp30) cc_final: 0.7116 (tp30) REVERT: U 289 VAL cc_start: 0.8081 (t) cc_final: 0.7828 (p) REVERT: U 300 MET cc_start: 0.7815 (mmm) cc_final: 0.7167 (mtp) REVERT: U 302 ASP cc_start: 0.7808 (m-30) cc_final: 0.7595 (m-30) REVERT: U 305 CYS cc_start: 0.8556 (m) cc_final: 0.8311 (m) REVERT: U 307 SER cc_start: 0.8828 (m) cc_final: 0.8535 (p) REVERT: U 323 MET cc_start: 0.7819 (mtm) cc_final: 0.7498 (mtp) REVERT: U 339 SER cc_start: 0.8801 (m) cc_final: 0.8519 (m) REVERT: U 346 ASP cc_start: 0.8234 (p0) cc_final: 0.7807 (p0) REVERT: U 353 ILE cc_start: 0.8538 (mt) cc_final: 0.8239 (tp) REVERT: U 357 LYS cc_start: 0.7422 (mppt) cc_final: 0.7053 (mppt) REVERT: U 373 GLN cc_start: 0.8212 (tt0) cc_final: 0.7806 (tm-30) REVERT: U 403 ILE cc_start: 0.8262 (mt) cc_final: 0.7796 (tt) REVERT: U 407 GLN cc_start: 0.8107 (tm-30) cc_final: 0.7455 (tm-30) REVERT: U 414 LYS cc_start: 0.8261 (tppt) cc_final: 0.8040 (tppt) REVERT: U 415 ASN cc_start: 0.7796 (t0) cc_final: 0.7501 (p0) REVERT: U 416 ASN cc_start: 0.7904 (t0) cc_final: 0.7671 (t0) REVERT: U 417 THR cc_start: 0.8607 (p) cc_final: 0.8185 (t) REVERT: U 419 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7448 (mm-30) REVERT: U 437 VAL cc_start: 0.8060 (t) cc_final: 0.7800 (p) REVERT: U 439 TYR cc_start: 0.7739 (m-80) cc_final: 0.7394 (m-80) REVERT: U 455 GLN cc_start: 0.7523 (tp-100) cc_final: 0.7082 (tp40) REVERT: U 456 ILE cc_start: 0.8301 (mp) cc_final: 0.8017 (mm) REVERT: V 36 ASP cc_start: 0.7260 (m-30) cc_final: 0.6940 (m-30) REVERT: V 69 LYS cc_start: 0.8340 (mtmm) cc_final: 0.8031 (mtmm) REVERT: V 95 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7464 (mm-30) REVERT: V 103 CYS cc_start: 0.8456 (t) cc_final: 0.8004 (t) REVERT: V 114 GLU cc_start: 0.7688 (pm20) cc_final: 0.7414 (pm20) REVERT: V 119 GLU cc_start: 0.7721 (tp30) cc_final: 0.6862 (tm-30) REVERT: V 143 GLU cc_start: 0.7545 (tt0) cc_final: 0.7185 (tt0) REVERT: V 167 ILE cc_start: 0.7552 (mp) cc_final: 0.7018 (mp) REVERT: V 180 ARG cc_start: 0.8162 (ttp80) cc_final: 0.7704 (ttm-80) REVERT: V 193 LYS cc_start: 0.8373 (mmmt) cc_final: 0.7860 (mmmt) REVERT: V 203 GLU cc_start: 0.7710 (tt0) cc_final: 0.7082 (tm-30) REVERT: V 205 ASN cc_start: 0.8336 (m-40) cc_final: 0.7631 (m-40) REVERT: V 206 THR cc_start: 0.8564 (p) cc_final: 0.8135 (p) REVERT: V 220 THR cc_start: 0.8164 (p) cc_final: 0.7733 (p) REVERT: V 227 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6841 (mt-10) REVERT: V 237 VAL cc_start: 0.7740 (m) cc_final: 0.7187 (t) REVERT: V 268 MET cc_start: 0.7910 (mtm) cc_final: 0.7580 (mtt) REVERT: V 274 LYS cc_start: 0.8002 (tttp) cc_final: 0.7738 (tttp) REVERT: V 276 LYS cc_start: 0.8085 (mptt) cc_final: 0.7481 (mptt) REVERT: V 278 THR cc_start: 0.8677 (p) cc_final: 0.8362 (p) REVERT: V 286 GLN cc_start: 0.8069 (mm-40) cc_final: 0.7446 (mm-40) REVERT: V 287 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7154 (mm-30) REVERT: V 355 SER cc_start: 0.8048 (t) cc_final: 0.7759 (t) REVERT: V 385 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7459 (tm-30) REVERT: V 391 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7714 (mt-10) REVERT: V 396 GLU cc_start: 0.7291 (tm-30) cc_final: 0.6485 (tp30) REVERT: V 409 GLU cc_start: 0.7499 (tp30) cc_final: 0.7172 (tp30) REVERT: V 414 TYR cc_start: 0.8403 (t80) cc_final: 0.8014 (t80) REVERT: V 425 LEU cc_start: 0.9110 (mt) cc_final: 0.8861 (mt) REVERT: V 429 SER cc_start: 0.8543 (t) cc_final: 0.8087 (t) REVERT: V 437 ASN cc_start: 0.8355 (m110) cc_final: 0.8140 (m110) REVERT: V 454 LYS cc_start: 0.8259 (tttt) cc_final: 0.7905 (tttt) REVERT: W 23 HIS cc_start: 0.8285 (m90) cc_final: 0.7905 (m-70) REVERT: W 82 THR cc_start: 0.7717 (m) cc_final: 0.7434 (p) REVERT: W 86 MET cc_start: 0.6752 (tmm) cc_final: 0.6551 (tpp) REVERT: W 90 GLN cc_start: 0.8610 (mm110) cc_final: 0.8249 (mm-40) REVERT: W 105 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7310 (mp0) REVERT: W 123 LYS cc_start: 0.7926 (mtmt) cc_final: 0.7529 (mtmm) REVERT: W 165 MET cc_start: 0.7460 (ppp) cc_final: 0.7250 (ppp) REVERT: W 170 GLU cc_start: 0.8466 (mm-30) cc_final: 0.7831 (mm-30) REVERT: W 189 VAL cc_start: 0.7119 (t) cc_final: 0.6468 (m) REVERT: W 193 ASP cc_start: 0.7648 (t70) cc_final: 0.7316 (t0) REVERT: W 201 LYS cc_start: 0.8521 (tttt) cc_final: 0.7969 (tttp) REVERT: W 220 ARG cc_start: 0.7445 (mmm160) cc_final: 0.7202 (mmm160) REVERT: W 231 LYS cc_start: 0.7759 (mmtp) cc_final: 0.7459 (mmmm) REVERT: W 233 LYS cc_start: 0.7821 (tppt) cc_final: 0.7265 (tppt) REVERT: W 243 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7715 (mt-10) REVERT: W 257 LEU cc_start: 0.8678 (mt) cc_final: 0.8393 (mm) REVERT: W 258 PHE cc_start: 0.8469 (m-80) cc_final: 0.8263 (m-10) REVERT: W 261 ASP cc_start: 0.7810 (t0) cc_final: 0.7299 (t0) REVERT: W 273 ILE cc_start: 0.8751 (mt) cc_final: 0.8462 (mt) REVERT: W 276 LYS cc_start: 0.8042 (tptt) cc_final: 0.7667 (tptm) REVERT: W 281 LYS cc_start: 0.8493 (ttpp) cc_final: 0.8282 (ttpp) REVERT: W 294 PHE cc_start: 0.8321 (t80) cc_final: 0.7920 (t80) REVERT: W 296 ASP cc_start: 0.7981 (t0) cc_final: 0.7681 (t0) REVERT: W 304 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8095 (mt-10) REVERT: W 316 GLU cc_start: 0.7612 (tt0) cc_final: 0.7336 (tp30) REVERT: W 326 ASN cc_start: 0.7513 (p0) cc_final: 0.7072 (p0) REVERT: W 338 LYS cc_start: 0.8103 (ttpp) cc_final: 0.7826 (ttmm) REVERT: W 349 ASP cc_start: 0.8294 (t0) cc_final: 0.7984 (t0) REVERT: W 365 LYS cc_start: 0.8587 (tmmt) cc_final: 0.8126 (tmmt) REVERT: W 374 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7874 (tp30) REVERT: W 378 GLU cc_start: 0.7697 (mp0) cc_final: 0.7410 (mp0) REVERT: W 384 LEU cc_start: 0.8563 (tp) cc_final: 0.8275 (tp) REVERT: W 385 ASP cc_start: 0.8657 (m-30) cc_final: 0.8432 (m-30) REVERT: W 393 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7493 (mt-10) REVERT: W 398 TYR cc_start: 0.7598 (t80) cc_final: 0.7290 (t80) REVERT: W 407 GLN cc_start: 0.8224 (tp40) cc_final: 0.7788 (tp40) REVERT: W 412 LYS cc_start: 0.8378 (mtpp) cc_final: 0.8092 (mmmt) REVERT: W 413 ARG cc_start: 0.7775 (mtp-110) cc_final: 0.7190 (ptm160) REVERT: W 419 GLU cc_start: 0.8201 (tp30) cc_final: 0.7893 (tp30) REVERT: W 424 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8630 (mmmm) REVERT: W 439 TYR cc_start: 0.8349 (m-80) cc_final: 0.7703 (m-80) REVERT: W 440 VAL cc_start: 0.8863 (t) cc_final: 0.8655 (p) REVERT: X 35 LEU cc_start: 0.9092 (tp) cc_final: 0.8686 (tp) REVERT: X 56 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7363 (mm-30) REVERT: X 95 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7640 (mm-30) REVERT: X 96 LEU cc_start: 0.8637 (mt) cc_final: 0.8415 (mt) REVERT: X 103 CYS cc_start: 0.8525 (t) cc_final: 0.8173 (t) REVERT: X 114 GLU cc_start: 0.7799 (tt0) cc_final: 0.7474 (tt0) REVERT: X 117 LYS cc_start: 0.7731 (ptmt) cc_final: 0.7418 (mtpt) REVERT: X 119 GLU cc_start: 0.7720 (tp30) cc_final: 0.7475 (tp30) REVERT: X 132 ARG cc_start: 0.7764 (mtp-110) cc_final: 0.7536 (tpp80) REVERT: X 140 TYR cc_start: 0.7922 (m-80) cc_final: 0.7675 (m-80) REVERT: X 150 GLU cc_start: 0.6567 (tm-30) cc_final: 0.5686 (tm-30) REVERT: X 151 ASP cc_start: 0.7370 (t0) cc_final: 0.7124 (t0) REVERT: X 153 GLU cc_start: 0.7743 (pp20) cc_final: 0.7351 (pp20) REVERT: X 162 THR cc_start: 0.7833 (m) cc_final: 0.7631 (t) REVERT: X 165 HIS cc_start: 0.8164 (p90) cc_final: 0.7202 (p-80) REVERT: X 171 LYS cc_start: 0.8350 (ttpt) cc_final: 0.7937 (tptt) REVERT: X 177 LYS cc_start: 0.8653 (tptp) cc_final: 0.8416 (tptp) REVERT: X 201 TYR cc_start: 0.7031 (t80) cc_final: 0.6647 (t80) REVERT: X 221 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7878 (mp0) REVERT: X 240 LYS cc_start: 0.8168 (mptt) cc_final: 0.7330 (mptt) REVERT: X 241 LYS cc_start: 0.7889 (ptpt) cc_final: 0.7685 (ptpt) REVERT: X 243 ILE cc_start: 0.8226 (mm) cc_final: 0.7645 (mm) REVERT: X 251 ASP cc_start: 0.8170 (m-30) cc_final: 0.7770 (m-30) REVERT: X 258 ARG cc_start: 0.7106 (ptm-80) cc_final: 0.6755 (ptm-80) REVERT: X 268 MET cc_start: 0.7464 (mtp) cc_final: 0.7227 (mtp) REVERT: X 269 MET cc_start: 0.8067 (mmm) cc_final: 0.7599 (mmm) REVERT: X 274 LYS cc_start: 0.8220 (ptmt) cc_final: 0.7972 (ttpp) REVERT: X 283 LYS cc_start: 0.8572 (tttm) cc_final: 0.8320 (tptm) REVERT: X 290 LYS cc_start: 0.8284 (ttmm) cc_final: 0.8017 (ttmm) REVERT: X 311 ASP cc_start: 0.8027 (t0) cc_final: 0.7504 (t0) REVERT: X 312 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7729 (mm-30) REVERT: X 335 VAL cc_start: 0.7159 (p) cc_final: 0.6666 (t) REVERT: X 348 ARG cc_start: 0.7623 (mtp-110) cc_final: 0.6896 (ttm-80) REVERT: X 386 ARG cc_start: 0.8030 (tpp80) cc_final: 0.7645 (mmm-85) REVERT: X 387 ARG cc_start: 0.8591 (mmm160) cc_final: 0.8168 (tpt90) REVERT: X 391 GLU cc_start: 0.8870 (tt0) cc_final: 0.8269 (tm-30) REVERT: X 394 GLN cc_start: 0.7696 (tp-100) cc_final: 0.7186 (tp-100) REVERT: X 397 SER cc_start: 0.8741 (p) cc_final: 0.8539 (t) REVERT: X 405 THR cc_start: 0.7707 (p) cc_final: 0.7446 (p) REVERT: X 406 MET cc_start: 0.7526 (mmp) cc_final: 0.6990 (mmp) REVERT: X 409 GLU cc_start: 0.8225 (tm-30) cc_final: 0.7828 (tm-30) REVERT: X 436 VAL cc_start: 0.7663 (t) cc_final: 0.7376 (p) REVERT: X 447 LEU cc_start: 0.8398 (mt) cc_final: 0.8176 (mp) REVERT: X 454 LYS cc_start: 0.8449 (mttt) cc_final: 0.8047 (mptt) REVERT: X 457 GLU cc_start: 0.7647 (mt-10) cc_final: 0.7339 (mp0) REVERT: Y 20 ILE cc_start: 0.7890 (mt) cc_final: 0.7504 (mp) REVERT: Y 26 ILE cc_start: 0.8554 (mt) cc_final: 0.8252 (pt) REVERT: Y 32 ASP cc_start: 0.7033 (m-30) cc_final: 0.6829 (m-30) REVERT: Y 36 GLN cc_start: 0.7997 (tt0) cc_final: 0.7504 (tt0) REVERT: Y 38 ARG cc_start: 0.7596 (mpt180) cc_final: 0.7299 (mpt-90) REVERT: Y 58 LEU cc_start: 0.8366 (tp) cc_final: 0.8039 (tp) REVERT: Y 59 LYS cc_start: 0.8168 (mmmt) cc_final: 0.7537 (mmmt) REVERT: Y 62 GLN cc_start: 0.8381 (mt0) cc_final: 0.8082 (mt0) REVERT: Y 63 ASN cc_start: 0.8616 (m-40) cc_final: 0.8164 (m-40) REVERT: Y 86 MET cc_start: 0.7031 (tpp) cc_final: 0.6007 (tpp) REVERT: Y 96 VAL cc_start: 0.8313 (t) cc_final: 0.8044 (p) REVERT: Y 113 LYS cc_start: 0.7935 (mtmt) cc_final: 0.7669 (mtmm) REVERT: Y 123 LYS cc_start: 0.8189 (mtpt) cc_final: 0.7844 (mttt) REVERT: Y 128 LYS cc_start: 0.7564 (ttmm) cc_final: 0.7090 (ttmm) REVERT: Y 129 ILE cc_start: 0.8355 (mt) cc_final: 0.8043 (tp) REVERT: Y 130 LYS cc_start: 0.8602 (pttm) cc_final: 0.8197 (pttm) REVERT: Y 131 GLU cc_start: 0.7452 (mm-30) cc_final: 0.6855 (mm-30) REVERT: Y 142 GLU cc_start: 0.7365 (tm-30) cc_final: 0.6880 (tm-30) REVERT: Y 165 MET cc_start: 0.7072 (tmm) cc_final: 0.6841 (tmm) REVERT: Y 173 ASN cc_start: 0.8274 (p0) cc_final: 0.7753 (p0) REVERT: Y 174 LYS cc_start: 0.8487 (mmtm) cc_final: 0.8110 (mmtm) REVERT: Y 179 LEU cc_start: 0.8903 (mm) cc_final: 0.8503 (mt) REVERT: Y 182 GLU cc_start: 0.8417 (mm-30) cc_final: 0.7134 (mm-30) REVERT: Y 193 ASP cc_start: 0.8483 (t0) cc_final: 0.8066 (t70) REVERT: Y 208 ARG cc_start: 0.7874 (mtt180) cc_final: 0.7223 (mtm-85) REVERT: Y 211 ASP cc_start: 0.8477 (m-30) cc_final: 0.8003 (m-30) REVERT: Y 223 GLN cc_start: 0.7667 (mm-40) cc_final: 0.7300 (mm110) REVERT: Y 226 GLU cc_start: 0.7813 (mt-10) cc_final: 0.7449 (mp0) REVERT: Y 245 ASP cc_start: 0.7816 (m-30) cc_final: 0.7467 (m-30) REVERT: Y 276 LYS cc_start: 0.8577 (mmmt) cc_final: 0.8015 (mmmm) REVERT: Y 277 VAL cc_start: 0.8272 (t) cc_final: 0.8034 (p) REVERT: Y 281 LYS cc_start: 0.8486 (tmmt) cc_final: 0.8261 (tmmt) REVERT: Y 282 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7482 (tm-30) REVERT: Y 310 ASN cc_start: 0.8323 (t0) cc_final: 0.7946 (t0) REVERT: Y 316 GLU cc_start: 0.8573 (pm20) cc_final: 0.8012 (pm20) REVERT: Y 317 PHE cc_start: 0.8687 (m-80) cc_final: 0.8380 (m-80) REVERT: Y 337 TYR cc_start: 0.8115 (p90) cc_final: 0.7700 (p90) REVERT: Y 365 LYS cc_start: 0.8502 (ptmt) cc_final: 0.8088 (ttpp) REVERT: Y 385 ASP cc_start: 0.8323 (m-30) cc_final: 0.8103 (m-30) REVERT: Y 389 LYS cc_start: 0.8547 (tppt) cc_final: 0.7948 (tppt) REVERT: Y 404 SER cc_start: 0.9112 (t) cc_final: 0.8657 (m) REVERT: Y 411 MET cc_start: 0.7933 (mmm) cc_final: 0.7536 (mmm) REVERT: Y 421 GLU cc_start: 0.8257 (tt0) cc_final: 0.7985 (tt0) REVERT: Y 438 LYS cc_start: 0.8244 (ttmt) cc_final: 0.8012 (ttmm) REVERT: Y 443 ASN cc_start: 0.7148 (m110) cc_final: 0.6734 (m110) REVERT: Y 444 GLU cc_start: 0.7771 (tp30) cc_final: 0.7517 (tp30) REVERT: Y 446 GLN cc_start: 0.7771 (mt0) cc_final: 0.7414 (mm-40) REVERT: Y 447 TYR cc_start: 0.7853 (m-80) cc_final: 0.7430 (m-80) REVERT: Y 455 GLN cc_start: 0.7955 (pp30) cc_final: 0.6046 (pp30) REVERT: Y 456 ILE cc_start: 0.8838 (mp) cc_final: 0.8338 (mm) REVERT: Z 297 ARG cc_start: 0.7847 (ttm-80) cc_final: 0.7608 (mmt90) REVERT: Z 298 ARG cc_start: 0.8243 (ttm110) cc_final: 0.7994 (ttm110) outliers start: 0 outliers final: 0 residues processed: 1225 average time/residue: 0.4615 time to fit residues: 846.6717 Evaluate side-chains 1066 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1066 time to evaluate : 3.137 ------------------------------------------------------------------------------- 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: 3.9990 chunk 274 optimal weight: 3.9990 chunk 152 optimal weight: 0.9980 chunk 93 optimal weight: 0.3980 chunk 185 optimal weight: 3.9990 chunk 146 optimal weight: 3.9990 chunk 283 optimal weight: 0.9980 chunk 109 optimal weight: 0.9990 chunk 172 optimal weight: 1.9990 chunk 211 optimal weight: 0.6980 chunk 328 optimal weight: 0.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1100 ASN Q1256 ASN R 607 HIS R 659 GLN R 666 ASN T 250 HIS V 94 GLN V 124 ASN V 238 HIS W 362 GLN X 256 ASN Y 34 ASN Y 47 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7661 moved from start: 0.1846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 28941 Z= 0.237 Angle : 0.647 13.749 39175 Z= 0.323 Chirality : 0.045 0.232 4610 Planarity : 0.004 0.071 5022 Dihedral : 8.287 173.801 4000 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 10.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.48 % Favored : 96.52 % Rotamer: Outliers : 3.76 % Allowed : 21.68 % Favored : 74.57 % 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: 3618 helix: 0.03 (0.13), residues: 1488 sheet: 0.09 (0.22), residues: 557 loop : -0.97 (0.15), residues: 1573 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP Y 280 HIS 0.007 0.001 HIS V 27 PHE 0.021 0.001 PHE S 124 TYR 0.022 0.002 TYR V 462 ARG 0.011 0.001 ARG T 366 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1227 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 1110 time to evaluate : 3.344 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: Q 1027 SER cc_start: 0.9104 (m) cc_final: 0.8561 (p) REVERT: Q 1033 LYS cc_start: 0.8421 (ptmt) cc_final: 0.7753 (ptpp) REVERT: Q 1075 TYR cc_start: 0.7950 (t80) cc_final: 0.7441 (t80) REVERT: Q 1077 SER cc_start: 0.8141 (m) cc_final: 0.7678 (p) REVERT: Q 1092 ASP cc_start: 0.7538 (t0) cc_final: 0.7238 (t0) REVERT: Q 1109 LYS cc_start: 0.8073 (mtpp) cc_final: 0.7739 (mtpp) REVERT: Q 1112 LYS cc_start: 0.8365 (mttt) cc_final: 0.8147 (ttmt) REVERT: Q 1127 PHE cc_start: 0.8598 (t80) cc_final: 0.8275 (t80) REVERT: Q 1128 LEU cc_start: 0.8610 (mm) cc_final: 0.8361 (mp) REVERT: Q 1130 LYS cc_start: 0.8549 (tptp) cc_final: 0.8246 (tptp) REVERT: Q 1138 ASN cc_start: 0.7975 (m110) cc_final: 0.7336 (p0) REVERT: Q 1150 LYS cc_start: 0.8381 (tttp) cc_final: 0.7975 (tttp) REVERT: Q 1154 GLU cc_start: 0.7828 (pt0) cc_final: 0.7163 (pt0) REVERT: Q 1176 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7986 (mt-10) REVERT: Q 1187 MET cc_start: 0.8231 (pmm) cc_final: 0.7867 (pmm) REVERT: Q 1190 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8342 (mp) REVERT: Q 1192 ASN cc_start: 0.8060 (p0) cc_final: 0.7857 (p0) REVERT: Q 1193 VAL cc_start: 0.8551 (m) cc_final: 0.8098 (p) REVERT: Q 1194 GLU cc_start: 0.7880 (pm20) cc_final: 0.7554 (pm20) REVERT: Q 1200 ARG cc_start: 0.8008 (ttp-110) cc_final: 0.7348 (ttp-110) REVERT: Q 1236 GLU cc_start: 0.8048 (tt0) cc_final: 0.7795 (tt0) REVERT: Q 1239 ASP cc_start: 0.7273 (t70) cc_final: 0.6869 (t70) REVERT: Q 1241 LEU cc_start: 0.8883 (mm) cc_final: 0.8471 (mp) REVERT: Q 1266 GLU cc_start: 0.8060 (pm20) cc_final: 0.7553 (pm20) REVERT: Q 1331 MET cc_start: 0.7196 (tpp) cc_final: 0.6914 (tpp) REVERT: R 100 PHE cc_start: 0.7906 (m-80) cc_final: 0.7644 (m-80) REVERT: R 177 ASN cc_start: 0.8487 (m-40) cc_final: 0.8285 (m110) REVERT: R 193 ASP cc_start: 0.6372 (p0) cc_final: 0.6142 (p0) REVERT: R 218 GLN cc_start: 0.7339 (mp10) cc_final: 0.7031 (mp10) REVERT: R 252 TYR cc_start: 0.7054 (p90) cc_final: 0.6669 (p90) REVERT: R 261 ILE cc_start: 0.8573 (tp) cc_final: 0.8352 (tp) REVERT: R 585 ASP cc_start: 0.7648 (m-30) cc_final: 0.7313 (m-30) REVERT: R 609 GLN cc_start: 0.8624 (tp-100) cc_final: 0.8328 (tp-100) REVERT: R 634 ASP cc_start: 0.8492 (t0) cc_final: 0.8274 (t0) REVERT: R 640 GLU cc_start: 0.7502 (tp30) cc_final: 0.7165 (mt-10) REVERT: R 645 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7659 (tp) REVERT: R 656 LYS cc_start: 0.8153 (pptt) cc_final: 0.7667 (pptt) REVERT: R 681 LYS cc_start: 0.8351 (ptmt) cc_final: 0.8088 (ptmm) REVERT: R 702 MET cc_start: 0.6832 (tpp) cc_final: 0.6565 (tpp) REVERT: R 711 TRP cc_start: 0.7655 (t60) cc_final: 0.6042 (t60) REVERT: R 724 TYR cc_start: 0.8649 (t80) cc_final: 0.8260 (t80) REVERT: R 725 ARG cc_start: 0.8263 (tpp-160) cc_final: 0.7744 (tpp-160) REVERT: R 729 ILE cc_start: 0.6381 (tp) cc_final: 0.5055 (tt) REVERT: R 733 GLU cc_start: 0.8009 (mp0) cc_final: 0.7699 (pm20) REVERT: R 743 LYS cc_start: 0.8186 (mmtm) cc_final: 0.7955 (mmtm) REVERT: R 744 GLU cc_start: 0.8171 (mp0) cc_final: 0.7305 (mp0) REVERT: R 751 LYS cc_start: 0.7356 (mmmt) cc_final: 0.6780 (mmmt) REVERT: S 65 GLN cc_start: 0.8604 (mm110) cc_final: 0.8354 (mm110) REVERT: S 108 SER cc_start: 0.8265 (p) cc_final: 0.8023 (t) REVERT: S 145 LYS cc_start: 0.8400 (tppt) cc_final: 0.7664 (tppt) REVERT: S 156 LEU cc_start: 0.7524 (mp) cc_final: 0.7320 (tp) REVERT: S 157 LYS cc_start: 0.8124 (ttpt) cc_final: 0.7742 (ttpt) REVERT: T 36 ASP cc_start: 0.7627 (t0) cc_final: 0.7272 (t70) REVERT: T 37 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7736 (tm-30) REVERT: T 42 LYS cc_start: 0.7680 (tptp) cc_final: 0.7327 (tppp) REVERT: T 56 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7619 (mm-30) REVERT: T 66 LYS cc_start: 0.7610 (mttt) cc_final: 0.7280 (mttp) REVERT: T 95 GLU cc_start: 0.8335 (mm-30) cc_final: 0.8067 (mm-30) REVERT: T 123 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7956 (tt0) REVERT: T 150 GLU cc_start: 0.7911 (tp30) cc_final: 0.7678 (tp30) REVERT: T 209 VAL cc_start: 0.8649 (t) cc_final: 0.8310 (m) REVERT: T 221 GLU cc_start: 0.7863 (pt0) cc_final: 0.7100 (pm20) REVERT: T 225 GLU cc_start: 0.7520 (tp30) cc_final: 0.6962 (tp30) REVERT: T 229 TYR cc_start: 0.8704 (m-10) cc_final: 0.8339 (m-10) REVERT: T 269 MET cc_start: 0.7598 (mmm) cc_final: 0.6997 (mtm) REVERT: T 273 LEU cc_start: 0.8050 (OUTLIER) cc_final: 0.7742 (mm) REVERT: T 282 GLU cc_start: 0.7872 (tp30) cc_final: 0.7181 (tp30) REVERT: T 287 GLU cc_start: 0.8292 (mm-30) cc_final: 0.7931 (mm-30) REVERT: T 289 ASN cc_start: 0.8722 (m-40) cc_final: 0.8420 (m110) REVERT: T 302 GLU cc_start: 0.7454 (tt0) cc_final: 0.6917 (tm-30) REVERT: T 323 TYR cc_start: 0.8358 (t80) cc_final: 0.7889 (t80) REVERT: T 329 GLU cc_start: 0.7810 (pp20) cc_final: 0.7453 (pp20) REVERT: T 341 ASN cc_start: 0.8484 (p0) cc_final: 0.8131 (p0) REVERT: T 366 ARG cc_start: 0.7743 (mtt-85) cc_final: 0.7496 (mtt-85) REVERT: T 401 ASP cc_start: 0.8148 (m-30) cc_final: 0.7818 (m-30) REVERT: T 413 ARG cc_start: 0.7967 (mmm-85) cc_final: 0.7648 (mtp85) REVERT: T 417 GLN cc_start: 0.8587 (mt0) cc_final: 0.8174 (mt0) REVERT: T 418 LEU cc_start: 0.8210 (tp) cc_final: 0.7760 (tt) REVERT: T 440 ASN cc_start: 0.8218 (m110) cc_final: 0.7917 (m110) REVERT: T 441 GLU cc_start: 0.7979 (tt0) cc_final: 0.7456 (tt0) REVERT: T 443 LYS cc_start: 0.8354 (mtmt) cc_final: 0.8049 (mtmt) REVERT: T 454 LYS cc_start: 0.8355 (mtpt) cc_final: 0.8078 (mtpt) REVERT: U 33 GLU cc_start: 0.7574 (pm20) cc_final: 0.7370 (pm20) REVERT: U 34 ASN cc_start: 0.7850 (m-40) cc_final: 0.7538 (m-40) REVERT: U 86 MET cc_start: 0.7952 (tpt) cc_final: 0.7698 (tpp) REVERT: U 110 GLU cc_start: 0.8357 (mt-10) cc_final: 0.7884 (mp0) REVERT: U 113 LYS cc_start: 0.8465 (mttp) cc_final: 0.8233 (mttt) REVERT: U 128 LYS cc_start: 0.7946 (ttpt) cc_final: 0.7612 (ttmm) REVERT: U 130 LYS cc_start: 0.8553 (mppt) cc_final: 0.8206 (mppt) REVERT: U 140 VAL cc_start: 0.7925 (t) cc_final: 0.7586 (p) REVERT: U 157 LYS cc_start: 0.8439 (mtpp) cc_final: 0.8184 (mtpp) REVERT: U 161 LYS cc_start: 0.8545 (tmmt) cc_final: 0.7908 (tmtt) REVERT: U 170 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7404 (mt-10) REVERT: U 175 MET cc_start: 0.8298 (tpp) cc_final: 0.8089 (tpp) REVERT: U 189 VAL cc_start: 0.8257 (t) cc_final: 0.8014 (p) REVERT: U 193 ASP cc_start: 0.8288 (t0) cc_final: 0.7530 (p0) REVERT: U 223 GLN cc_start: 0.7629 (tm-30) cc_final: 0.7156 (tm-30) REVERT: U 226 GLU cc_start: 0.7466 (mm-30) cc_final: 0.6995 (mm-30) REVERT: U 235 VAL cc_start: 0.8418 (t) cc_final: 0.7994 (m) REVERT: U 249 SER cc_start: 0.7838 (t) cc_final: 0.7210 (p) REVERT: U 279 GLU cc_start: 0.7861 (tt0) cc_final: 0.7468 (tt0) REVERT: U 285 LYS cc_start: 0.7908 (mtpt) cc_final: 0.7627 (mtpt) REVERT: U 287 GLU cc_start: 0.7560 (tp30) cc_final: 0.7135 (tm-30) REVERT: U 288 ILE cc_start: 0.8654 (tt) cc_final: 0.8028 (mt) REVERT: U 289 VAL cc_start: 0.8366 (t) cc_final: 0.8151 (p) REVERT: U 305 CYS cc_start: 0.8519 (m) cc_final: 0.8307 (m) REVERT: U 307 SER cc_start: 0.8783 (m) cc_final: 0.8365 (p) REVERT: U 316 GLU cc_start: 0.8260 (tt0) cc_final: 0.7454 (tp30) REVERT: U 339 SER cc_start: 0.8683 (m) cc_final: 0.8431 (m) REVERT: U 346 ASP cc_start: 0.8297 (p0) cc_final: 0.7808 (p0) REVERT: U 357 LYS cc_start: 0.7557 (mppt) cc_final: 0.7184 (mppt) REVERT: U 373 GLN cc_start: 0.8437 (tt0) cc_final: 0.7988 (tm-30) REVERT: U 384 LEU cc_start: 0.7510 (tp) cc_final: 0.7207 (tt) REVERT: U 407 GLN cc_start: 0.8234 (tm-30) cc_final: 0.7619 (tm-30) REVERT: U 415 ASN cc_start: 0.7868 (t0) cc_final: 0.7546 (p0) REVERT: U 416 ASN cc_start: 0.7942 (t0) cc_final: 0.7736 (t0) REVERT: U 417 THR cc_start: 0.8623 (p) cc_final: 0.7894 (t) REVERT: U 419 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7104 (mp0) REVERT: U 439 TYR cc_start: 0.7910 (m-80) cc_final: 0.7626 (m-80) REVERT: U 444 GLU cc_start: 0.7638 (tp30) cc_final: 0.7376 (tp30) REVERT: U 456 ILE cc_start: 0.8253 (mp) cc_final: 0.8033 (mm) REVERT: V 69 LYS cc_start: 0.8401 (mtmm) cc_final: 0.8028 (mtmm) REVERT: V 95 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7695 (mm-30) REVERT: V 119 GLU cc_start: 0.7720 (tp30) cc_final: 0.6804 (tm-30) REVERT: V 179 LEU cc_start: 0.8202 (mm) cc_final: 0.7913 (mt) REVERT: V 193 LYS cc_start: 0.8436 (mmmt) cc_final: 0.7917 (mmmt) REVERT: V 203 GLU cc_start: 0.7668 (tt0) cc_final: 0.7448 (tt0) REVERT: V 205 ASN cc_start: 0.8401 (m-40) cc_final: 0.8138 (m-40) REVERT: V 206 THR cc_start: 0.8541 (p) cc_final: 0.8290 (p) REVERT: V 276 LYS cc_start: 0.8145 (mptt) cc_final: 0.7413 (mptt) REVERT: V 278 THR cc_start: 0.8674 (p) cc_final: 0.8417 (p) REVERT: V 286 GLN cc_start: 0.8038 (mm-40) cc_final: 0.7763 (mm-40) REVERT: V 290 LYS cc_start: 0.8089 (mttm) cc_final: 0.7847 (mppt) REVERT: V 298 GLN cc_start: 0.8009 (tm130) cc_final: 0.7671 (pp30) REVERT: V 342 ARG cc_start: 0.8423 (mtt-85) cc_final: 0.7815 (mmt180) REVERT: V 344 MET cc_start: 0.8299 (mmm) cc_final: 0.7897 (mmm) REVERT: V 355 SER cc_start: 0.7770 (t) cc_final: 0.7241 (t) REVERT: V 385 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7505 (tm-30) REVERT: V 391 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7709 (mt-10) REVERT: V 396 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7041 (tp30) REVERT: V 414 TYR cc_start: 0.8650 (t80) cc_final: 0.8346 (t80) REVERT: V 425 LEU cc_start: 0.9091 (mt) cc_final: 0.8859 (mt) REVERT: V 429 SER cc_start: 0.8441 (t) cc_final: 0.8088 (t) REVERT: V 437 ASN cc_start: 0.8472 (m110) cc_final: 0.8207 (m110) REVERT: V 454 LYS cc_start: 0.8232 (tttt) cc_final: 0.7909 (tttt) REVERT: W 23 HIS cc_start: 0.8184 (m90) cc_final: 0.7406 (m-70) REVERT: W 42 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7423 (tt0) REVERT: W 66 ILE cc_start: 0.8545 (mt) cc_final: 0.8282 (tt) REVERT: W 81 LYS cc_start: 0.8260 (mtmm) cc_final: 0.8033 (mttp) REVERT: W 82 THR cc_start: 0.7763 (m) cc_final: 0.7486 (p) REVERT: W 105 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7297 (mp0) REVERT: W 110 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6645 (tm-30) REVERT: W 115 GLU cc_start: 0.7994 (tp30) cc_final: 0.7654 (tp30) REVERT: W 123 LYS cc_start: 0.8081 (mtmt) cc_final: 0.7666 (mttp) REVERT: W 142 GLU cc_start: 0.7330 (tm-30) cc_final: 0.6816 (tm-30) REVERT: W 170 GLU cc_start: 0.8425 (mm-30) cc_final: 0.7856 (mm-30) REVERT: W 201 LYS cc_start: 0.8498 (tttt) cc_final: 0.8296 (tttt) REVERT: W 233 LYS cc_start: 0.7779 (tppt) cc_final: 0.7392 (tppt) REVERT: W 261 ASP cc_start: 0.7930 (t0) cc_final: 0.7525 (t0) REVERT: W 273 ILE cc_start: 0.8819 (mt) cc_final: 0.8560 (mt) REVERT: W 274 ASN cc_start: 0.8355 (m-40) cc_final: 0.7871 (m-40) REVERT: W 276 LYS cc_start: 0.8027 (tptt) cc_final: 0.7640 (tptm) REVERT: W 279 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7485 (mt-10) REVERT: W 281 LYS cc_start: 0.8520 (ttpp) cc_final: 0.8216 (ttpp) REVERT: W 301 LEU cc_start: 0.8402 (mp) cc_final: 0.8109 (mp) REVERT: W 315 ASP cc_start: 0.7595 (t70) cc_final: 0.7345 (t0) REVERT: W 316 GLU cc_start: 0.7870 (tt0) cc_final: 0.7367 (tp30) REVERT: W 323 MET cc_start: 0.7947 (OUTLIER) cc_final: 0.7520 (mtm) REVERT: W 326 ASN cc_start: 0.7648 (p0) cc_final: 0.7213 (p0) REVERT: W 349 ASP cc_start: 0.8303 (t0) cc_final: 0.8054 (t0) REVERT: W 362 GLN cc_start: 0.8702 (mm-40) cc_final: 0.8364 (mm-40) REVERT: W 365 LYS cc_start: 0.8646 (tmmt) cc_final: 0.8161 (tmmt) REVERT: W 374 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7877 (tp30) REVERT: W 384 LEU cc_start: 0.8644 (tp) cc_final: 0.8370 (tp) REVERT: W 393 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7624 (mt-10) REVERT: W 398 TYR cc_start: 0.7603 (t80) cc_final: 0.7392 (t80) REVERT: W 440 VAL cc_start: 0.8913 (t) cc_final: 0.8707 (p) REVERT: W 449 ASP cc_start: 0.7142 (t0) cc_final: 0.6938 (t0) REVERT: X 31 LYS cc_start: 0.8573 (mmmt) cc_final: 0.8092 (mmmt) REVERT: X 56 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7662 (mt-10) REVERT: X 95 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7246 (mm-30) REVERT: X 96 LEU cc_start: 0.8641 (mt) cc_final: 0.8424 (mt) REVERT: X 114 GLU cc_start: 0.7940 (tt0) cc_final: 0.7373 (tt0) REVERT: X 117 LYS cc_start: 0.7716 (ptmt) cc_final: 0.7439 (mtmm) REVERT: X 125 PHE cc_start: 0.8297 (OUTLIER) cc_final: 0.8024 (t80) REVERT: X 153 GLU cc_start: 0.7689 (pp20) cc_final: 0.7318 (pp20) REVERT: X 162 THR cc_start: 0.7829 (m) cc_final: 0.7435 (t) REVERT: X 177 LYS cc_start: 0.8668 (tptp) cc_final: 0.8369 (tptp) REVERT: X 190 GLN cc_start: 0.8695 (tt0) cc_final: 0.8382 (tt0) REVERT: X 201 TYR cc_start: 0.6953 (t80) cc_final: 0.6742 (t80) REVERT: X 210 LYS cc_start: 0.7619 (mtmm) cc_final: 0.7071 (mtmm) REVERT: X 211 ARG cc_start: 0.8241 (ttp80) cc_final: 0.8006 (ttp80) REVERT: X 227 GLU cc_start: 0.8309 (tm-30) cc_final: 0.7822 (tp30) REVERT: X 228 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7433 (pm20) REVERT: X 240 LYS cc_start: 0.8081 (mptt) cc_final: 0.7761 (mptt) REVERT: X 251 ASP cc_start: 0.8117 (m-30) cc_final: 0.7697 (m-30) REVERT: X 258 ARG cc_start: 0.7019 (ptm-80) cc_final: 0.6519 (ptm-80) REVERT: X 274 LYS cc_start: 0.8246 (ptmt) cc_final: 0.7974 (ttpp) REVERT: X 276 LYS cc_start: 0.8005 (tppp) cc_final: 0.7246 (tppp) REVERT: X 279 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7981 (mt-10) REVERT: X 282 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6850 (tp30) REVERT: X 311 ASP cc_start: 0.8098 (t0) cc_final: 0.7692 (t0) REVERT: X 312 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7870 (mm-30) REVERT: X 315 MET cc_start: 0.7211 (OUTLIER) cc_final: 0.7001 (mtm) REVERT: X 319 GLU cc_start: 0.8210 (pm20) cc_final: 0.7836 (pm20) REVERT: X 348 ARG cc_start: 0.7686 (mtp-110) cc_final: 0.7086 (ttm-80) REVERT: X 386 ARG cc_start: 0.8046 (tpp80) cc_final: 0.7625 (mmm-85) REVERT: X 387 ARG cc_start: 0.8670 (mmm160) cc_final: 0.8216 (tpt90) REVERT: X 391 GLU cc_start: 0.8853 (tt0) cc_final: 0.8300 (tm-30) REVERT: X 394 GLN cc_start: 0.7728 (tp-100) cc_final: 0.7236 (tp-100) REVERT: X 409 GLU cc_start: 0.8246 (tm-30) cc_final: 0.7685 (tm-30) REVERT: X 414 TYR cc_start: 0.8436 (t80) cc_final: 0.8115 (t80) REVERT: X 431 ARG cc_start: 0.7619 (mtm-85) cc_final: 0.7258 (mtm-85) REVERT: X 443 LYS cc_start: 0.7713 (mmmm) cc_final: 0.7452 (mmtp) REVERT: X 447 LEU cc_start: 0.8549 (mt) cc_final: 0.8299 (mp) REVERT: X 450 LYS cc_start: 0.8000 (mttt) cc_final: 0.7738 (mtpt) REVERT: X 454 LYS cc_start: 0.8438 (mttt) cc_final: 0.8016 (mptt) REVERT: Y 26 ILE cc_start: 0.8757 (mt) cc_final: 0.8375 (pt) REVERT: Y 36 GLN cc_start: 0.7955 (tt0) cc_final: 0.7632 (tt0) REVERT: Y 38 ARG cc_start: 0.7712 (mpt180) cc_final: 0.7325 (mtt90) REVERT: Y 42 GLU cc_start: 0.7456 (tt0) cc_final: 0.6952 (tt0) REVERT: Y 59 LYS cc_start: 0.8277 (mmmt) cc_final: 0.7705 (mmmt) REVERT: Y 63 ASN cc_start: 0.8615 (m-40) cc_final: 0.8223 (m-40) REVERT: Y 86 MET cc_start: 0.7025 (tpp) cc_final: 0.6041 (tpp) REVERT: Y 96 VAL cc_start: 0.8320 (t) cc_final: 0.8082 (p) REVERT: Y 113 LYS cc_start: 0.8036 (mtmt) cc_final: 0.7678 (mtmm) REVERT: Y 115 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7371 (tm-30) REVERT: Y 123 LYS cc_start: 0.8201 (mtpt) cc_final: 0.7922 (mttt) REVERT: Y 132 GLU cc_start: 0.8248 (tp30) cc_final: 0.8032 (tp30) REVERT: Y 139 GLU cc_start: 0.7024 (tt0) cc_final: 0.6745 (tt0) REVERT: Y 142 GLU cc_start: 0.7374 (tm-30) cc_final: 0.6911 (tm-30) REVERT: Y 158 LEU cc_start: 0.7833 (tp) cc_final: 0.7616 (tp) REVERT: Y 161 LYS cc_start: 0.7722 (pttt) cc_final: 0.7283 (pptt) REVERT: Y 173 ASN cc_start: 0.8219 (p0) cc_final: 0.7698 (p0) REVERT: Y 174 LYS cc_start: 0.8536 (mmtm) cc_final: 0.8171 (mmtm) REVERT: Y 175 MET cc_start: 0.7813 (tpp) cc_final: 0.7267 (tpp) REVERT: Y 179 LEU cc_start: 0.8926 (mm) cc_final: 0.8137 (mt) REVERT: Y 182 GLU cc_start: 0.8519 (mm-30) cc_final: 0.7267 (tp30) REVERT: Y 198 LYS cc_start: 0.8172 (mttm) cc_final: 0.7811 (mttm) REVERT: Y 206 PHE cc_start: 0.7666 (t80) cc_final: 0.7324 (t80) REVERT: Y 208 ARG cc_start: 0.7862 (mtt180) cc_final: 0.7638 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7878 (mmm160) cc_final: 0.7660 (mmm160) REVERT: Y 211 ASP cc_start: 0.8408 (m-30) cc_final: 0.7907 (m-30) REVERT: Y 226 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7360 (mp0) REVERT: Y 228 GLU cc_start: 0.7907 (tp30) cc_final: 0.7391 (tp30) REVERT: Y 229 LEU cc_start: 0.8050 (OUTLIER) cc_final: 0.7032 (mp) REVERT: Y 245 ASP cc_start: 0.7882 (m-30) cc_final: 0.7486 (m-30) REVERT: Y 276 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8064 (mmmm) REVERT: Y 281 LYS cc_start: 0.8573 (tmmt) cc_final: 0.8326 (tmmt) REVERT: Y 282 GLU cc_start: 0.8024 (tm-30) cc_final: 0.7691 (tm-30) REVERT: Y 283 GLU cc_start: 0.7949 (mt-10) cc_final: 0.7258 (mt-10) REVERT: Y 285 LYS cc_start: 0.8004 (mtmm) cc_final: 0.7710 (mtmm) REVERT: Y 297 GLU cc_start: 0.7429 (mm-30) cc_final: 0.7111 (mp0) REVERT: Y 304 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7592 (mp0) REVERT: Y 310 ASN cc_start: 0.8457 (t0) cc_final: 0.8039 (t0) REVERT: Y 317 PHE cc_start: 0.8709 (m-80) cc_final: 0.8497 (m-80) REVERT: Y 337 TYR cc_start: 0.8115 (p90) cc_final: 0.7724 (p90) REVERT: Y 365 LYS cc_start: 0.8444 (ptmt) cc_final: 0.8216 (ttpp) REVERT: Y 376 GLU cc_start: 0.8198 (tp30) cc_final: 0.7878 (tp30) REVERT: Y 378 GLU cc_start: 0.7697 (pm20) cc_final: 0.6760 (pm20) REVERT: Y 382 ASP cc_start: 0.8149 (OUTLIER) cc_final: 0.7828 (p0) REVERT: Y 385 ASP cc_start: 0.8386 (m-30) cc_final: 0.8136 (m-30) REVERT: Y 389 LYS cc_start: 0.8597 (tppt) cc_final: 0.8216 (ttmm) REVERT: Y 404 SER cc_start: 0.8993 (t) cc_final: 0.8674 (m) REVERT: Y 438 LYS cc_start: 0.8325 (ttmt) cc_final: 0.8099 (ttmm) REVERT: Y 443 ASN cc_start: 0.7436 (m110) cc_final: 0.7057 (m110) REVERT: Y 444 GLU cc_start: 0.7960 (tp30) cc_final: 0.7533 (tp30) REVERT: Y 446 GLN cc_start: 0.7767 (mt0) cc_final: 0.7386 (mm-40) REVERT: Y 455 GLN cc_start: 0.7848 (pp30) cc_final: 0.5818 (pp30) REVERT: Y 456 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8239 (mm) REVERT: Z 297 ARG cc_start: 0.7896 (ttm-80) cc_final: 0.7567 (mmt90) REVERT: Z 309 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.7955 (tt) outliers start: 117 outliers final: 59 residues processed: 1168 average time/residue: 0.4912 time to fit residues: 866.4136 Evaluate side-chains 1135 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1064 time to evaluate : 3.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 607 HIS Chi-restraints excluded: chain R residue 645 ILE Chi-restraints excluded: chain R residue 650 PHE Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain T residue 115 VAL Chi-restraints excluded: chain T residue 224 LEU Chi-restraints excluded: chain T residue 246 ASP Chi-restraints excluded: chain T residue 251 ASP Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 439 VAL Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 32 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 433 SER Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain W residue 26 ILE Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 184 VAL Chi-restraints excluded: chain W residue 224 CYS Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 300 MET Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 118 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 228 GLU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 282 GLU Chi-restraints excluded: chain X residue 296 ILE Chi-restraints excluded: chain X residue 304 ILE Chi-restraints excluded: chain X residue 315 MET Chi-restraints excluded: chain X residue 322 THR Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 236 VAL Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 405 VAL Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Y residue 456 ILE Chi-restraints excluded: chain Z residue 309 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 182 optimal weight: 0.0370 chunk 102 optimal weight: 0.9990 chunk 273 optimal weight: 2.9990 chunk 223 optimal weight: 2.9990 chunk 90 optimal weight: 0.7980 chunk 329 optimal weight: 0.9980 chunk 355 optimal weight: 0.7980 chunk 293 optimal weight: 0.9980 chunk 326 optimal weight: 0.9980 chunk 112 optimal weight: 5.9990 chunk 264 optimal weight: 4.9990 overall best weight: 0.7258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1204 ASN ** R 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 144 GLN R 607 HIS R 610 HIS S 162 ASN T 94 GLN U 237 HIS U 242 HIS U 274 ASN U 362 GLN V 440 ASN W 451 GLN X 124 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7674 moved from start: 0.2481 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 28941 Z= 0.212 Angle : 0.615 12.199 39175 Z= 0.304 Chirality : 0.044 0.196 4610 Planarity : 0.004 0.068 5022 Dihedral : 7.953 170.423 4000 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 10.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 4.53 % Allowed : 23.31 % Favored : 72.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.14), residues: 3618 helix: 0.62 (0.13), residues: 1474 sheet: 0.02 (0.21), residues: 571 loop : -0.89 (0.15), residues: 1573 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Y 280 HIS 0.011 0.001 HIS R 607 PHE 0.029 0.001 PHE R 104 TYR 0.024 0.002 TYR R 34 ARG 0.009 0.000 ARG X 180 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1202 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1061 time to evaluate : 3.422 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: Q 1027 SER cc_start: 0.9117 (m) cc_final: 0.8622 (t) REVERT: Q 1075 TYR cc_start: 0.8005 (t80) cc_final: 0.7509 (t80) REVERT: Q 1077 SER cc_start: 0.8116 (m) cc_final: 0.7581 (p) REVERT: Q 1109 LYS cc_start: 0.8080 (mtpp) cc_final: 0.7741 (mtpp) REVERT: Q 1112 LYS cc_start: 0.8418 (mttt) cc_final: 0.8213 (mtmt) REVERT: Q 1127 PHE cc_start: 0.8606 (t80) cc_final: 0.8244 (t80) REVERT: Q 1128 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8257 (mp) REVERT: Q 1134 GLU cc_start: 0.7948 (tp30) cc_final: 0.7600 (tp30) REVERT: Q 1138 ASN cc_start: 0.7940 (m110) cc_final: 0.7371 (p0) REVERT: Q 1142 ARG cc_start: 0.7883 (ttm110) cc_final: 0.7468 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8422 (tttp) cc_final: 0.7980 (tttp) REVERT: Q 1168 LYS cc_start: 0.8369 (mtpp) cc_final: 0.7953 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7592 (mp10) cc_final: 0.7366 (mp10) REVERT: Q 1176 GLU cc_start: 0.8370 (mt-10) cc_final: 0.7937 (mt-10) REVERT: Q 1187 MET cc_start: 0.8157 (pmm) cc_final: 0.7844 (pmm) REVERT: Q 1190 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8472 (mt) REVERT: Q 1192 ASN cc_start: 0.7928 (p0) cc_final: 0.7648 (p0) REVERT: Q 1193 VAL cc_start: 0.8587 (m) cc_final: 0.8155 (p) REVERT: Q 1200 ARG cc_start: 0.7995 (ttp-110) cc_final: 0.7355 (ttp-110) REVERT: Q 1236 GLU cc_start: 0.8045 (tt0) cc_final: 0.7814 (tt0) REVERT: Q 1239 ASP cc_start: 0.7268 (t70) cc_final: 0.6883 (t70) REVERT: Q 1241 LEU cc_start: 0.8899 (mm) cc_final: 0.8440 (mp) REVERT: Q 1266 GLU cc_start: 0.8063 (pm20) cc_final: 0.7545 (pm20) REVERT: Q 1273 LEU cc_start: 0.8119 (mp) cc_final: 0.7876 (mt) REVERT: Q 1331 MET cc_start: 0.7204 (tpp) cc_final: 0.6941 (tpp) REVERT: R 23 GLN cc_start: 0.7522 (pm20) cc_final: 0.6732 (pm20) REVERT: R 93 ARG cc_start: 0.7608 (ttp80) cc_final: 0.7302 (ttm170) REVERT: R 97 ARG cc_start: 0.6953 (mtm-85) cc_final: 0.6683 (mtm-85) REVERT: R 100 PHE cc_start: 0.7992 (m-80) cc_final: 0.7637 (m-80) REVERT: R 113 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8717 (mm-30) REVERT: R 121 HIS cc_start: 0.8170 (OUTLIER) cc_final: 0.7790 (m-70) REVERT: R 143 VAL cc_start: 0.8093 (OUTLIER) cc_final: 0.7829 (p) REVERT: R 144 GLN cc_start: 0.7944 (mm110) cc_final: 0.7391 (mm110) REVERT: R 192 GLU cc_start: 0.7210 (mp0) cc_final: 0.6963 (mp0) REVERT: R 193 ASP cc_start: 0.6379 (p0) cc_final: 0.6042 (p0) REVERT: R 218 GLN cc_start: 0.7297 (mp10) cc_final: 0.6992 (mp10) REVERT: R 252 TYR cc_start: 0.7057 (p90) cc_final: 0.6740 (p90) REVERT: R 261 ILE cc_start: 0.8560 (tp) cc_final: 0.8327 (tp) REVERT: R 585 ASP cc_start: 0.7611 (m-30) cc_final: 0.7268 (m-30) REVERT: R 609 GLN cc_start: 0.8666 (tp-100) cc_final: 0.8410 (tp-100) REVERT: R 618 ARG cc_start: 0.8126 (ptm160) cc_final: 0.7734 (ptm160) REVERT: R 633 GLN cc_start: 0.7373 (mp10) cc_final: 0.6967 (mt0) REVERT: R 634 ASP cc_start: 0.8553 (t0) cc_final: 0.8282 (t0) REVERT: R 640 GLU cc_start: 0.7556 (tp30) cc_final: 0.7244 (tt0) REVERT: R 645 ILE cc_start: 0.7918 (OUTLIER) cc_final: 0.7672 (tp) REVERT: R 656 LYS cc_start: 0.8228 (pptt) cc_final: 0.7816 (pptt) REVERT: R 681 LYS cc_start: 0.8404 (ptmt) cc_final: 0.8033 (ptmm) REVERT: R 724 TYR cc_start: 0.8656 (t80) cc_final: 0.8226 (t80) REVERT: R 725 ARG cc_start: 0.8272 (tpp-160) cc_final: 0.7730 (tpp-160) REVERT: R 733 GLU cc_start: 0.8126 (mp0) cc_final: 0.7667 (mp0) REVERT: R 744 GLU cc_start: 0.8081 (mp0) cc_final: 0.7272 (mp0) REVERT: R 751 LYS cc_start: 0.7379 (mmmt) cc_final: 0.6824 (mmmt) REVERT: S 65 GLN cc_start: 0.8561 (mm110) cc_final: 0.8342 (mm110) REVERT: S 70 GLU cc_start: 0.8734 (tp30) cc_final: 0.8211 (tp30) REVERT: S 145 LYS cc_start: 0.8446 (tppt) cc_final: 0.7714 (tppt) REVERT: S 156 LEU cc_start: 0.7506 (mp) cc_final: 0.7302 (tp) REVERT: S 157 LYS cc_start: 0.8111 (ttpt) cc_final: 0.7730 (ttpt) REVERT: T 36 ASP cc_start: 0.7705 (t0) cc_final: 0.7342 (t70) REVERT: T 37 GLU cc_start: 0.8207 (tm-30) cc_final: 0.7724 (tm-30) REVERT: T 42 LYS cc_start: 0.7692 (tptp) cc_final: 0.7330 (tppp) REVERT: T 49 VAL cc_start: 0.7785 (m) cc_final: 0.7559 (p) REVERT: T 66 LYS cc_start: 0.7575 (mttt) cc_final: 0.7255 (mttp) REVERT: T 123 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7921 (tt0) REVERT: T 146 GLU cc_start: 0.7137 (mm-30) cc_final: 0.6651 (mm-30) REVERT: T 150 GLU cc_start: 0.7897 (tp30) cc_final: 0.7512 (tp30) REVERT: T 180 ARG cc_start: 0.7642 (mtp85) cc_final: 0.7324 (mtp85) REVERT: T 225 GLU cc_start: 0.7529 (tp30) cc_final: 0.6954 (tp30) REVERT: T 238 HIS cc_start: 0.8382 (t70) cc_final: 0.7855 (t70) REVERT: T 269 MET cc_start: 0.7738 (mmm) cc_final: 0.7101 (mtm) REVERT: T 273 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7777 (mm) REVERT: T 282 GLU cc_start: 0.7929 (tp30) cc_final: 0.7227 (tp30) REVERT: T 289 ASN cc_start: 0.8629 (m-40) cc_final: 0.8303 (m-40) REVERT: T 302 GLU cc_start: 0.7426 (tt0) cc_final: 0.6985 (tm-30) REVERT: T 303 LEU cc_start: 0.8376 (OUTLIER) cc_final: 0.7929 (tt) REVERT: T 312 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7559 (mp0) REVERT: T 323 TYR cc_start: 0.8262 (t80) cc_final: 0.8004 (t80) REVERT: T 329 GLU cc_start: 0.7835 (pp20) cc_final: 0.7454 (pp20) REVERT: T 341 ASN cc_start: 0.8514 (p0) cc_final: 0.8199 (p0) REVERT: T 366 ARG cc_start: 0.7761 (mtt-85) cc_final: 0.7467 (mtt90) REVERT: T 396 GLU cc_start: 0.7791 (tp30) cc_final: 0.7439 (tp30) REVERT: T 398 SER cc_start: 0.8405 (t) cc_final: 0.8160 (p) REVERT: T 413 ARG cc_start: 0.7995 (mmm-85) cc_final: 0.7479 (mtp85) REVERT: T 417 GLN cc_start: 0.8667 (mt0) cc_final: 0.8132 (mt0) REVERT: T 431 ARG cc_start: 0.7078 (mtm110) cc_final: 0.6873 (mtm110) REVERT: T 433 GLU cc_start: 0.7173 (tt0) cc_final: 0.6796 (pm20) REVERT: T 440 ASN cc_start: 0.8207 (m110) cc_final: 0.7906 (m110) REVERT: T 441 GLU cc_start: 0.8019 (tt0) cc_final: 0.7471 (tt0) REVERT: T 443 LYS cc_start: 0.8368 (mtmt) cc_final: 0.8026 (mtmt) REVERT: T 454 LYS cc_start: 0.8334 (mtpt) cc_final: 0.8048 (mtpt) REVERT: U 86 MET cc_start: 0.7898 (tpt) cc_final: 0.7658 (tpp) REVERT: U 110 GLU cc_start: 0.8365 (mt-10) cc_final: 0.7896 (mp0) REVERT: U 113 LYS cc_start: 0.8459 (mttp) cc_final: 0.8114 (mttt) REVERT: U 128 LYS cc_start: 0.7860 (ttpt) cc_final: 0.7469 (ttmm) REVERT: U 130 LYS cc_start: 0.8578 (mppt) cc_final: 0.8217 (mppt) REVERT: U 140 VAL cc_start: 0.7985 (t) cc_final: 0.7699 (p) REVERT: U 157 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8242 (mtpp) REVERT: U 161 LYS cc_start: 0.8558 (tmmt) cc_final: 0.7993 (tmtt) REVERT: U 166 GLU cc_start: 0.7616 (tp30) cc_final: 0.6945 (tp30) REVERT: U 170 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7441 (mt-10) REVERT: U 175 MET cc_start: 0.8235 (tpp) cc_final: 0.8020 (tpp) REVERT: U 189 VAL cc_start: 0.8291 (t) cc_final: 0.8029 (p) REVERT: U 193 ASP cc_start: 0.8327 (t0) cc_final: 0.7652 (p0) REVERT: U 223 GLN cc_start: 0.7635 (tm-30) cc_final: 0.7124 (tm-30) REVERT: U 226 GLU cc_start: 0.7471 (mm-30) cc_final: 0.6993 (mm-30) REVERT: U 235 VAL cc_start: 0.8264 (t) cc_final: 0.7999 (m) REVERT: U 249 SER cc_start: 0.7923 (t) cc_final: 0.7289 (p) REVERT: U 279 GLU cc_start: 0.7795 (tt0) cc_final: 0.7437 (tt0) REVERT: U 287 GLU cc_start: 0.7497 (tp30) cc_final: 0.7090 (tm-30) REVERT: U 288 ILE cc_start: 0.8621 (tt) cc_final: 0.8000 (mt) REVERT: U 302 ASP cc_start: 0.7902 (m-30) cc_final: 0.7666 (t0) REVERT: U 311 ARG cc_start: 0.7747 (mmt180) cc_final: 0.7527 (mmt180) REVERT: U 316 GLU cc_start: 0.8291 (tt0) cc_final: 0.7595 (tp30) REVERT: U 357 LYS cc_start: 0.7665 (mppt) cc_final: 0.7266 (mppt) REVERT: U 368 LEU cc_start: 0.8843 (mt) cc_final: 0.8561 (mm) REVERT: U 373 GLN cc_start: 0.8475 (tt0) cc_final: 0.8002 (tm-30) REVERT: U 374 GLU cc_start: 0.8436 (tt0) cc_final: 0.7949 (tt0) REVERT: U 407 GLN cc_start: 0.8180 (tm-30) cc_final: 0.7566 (tp40) REVERT: U 415 ASN cc_start: 0.7917 (t0) cc_final: 0.7606 (p0) REVERT: U 416 ASN cc_start: 0.7967 (t0) cc_final: 0.7738 (t0) REVERT: U 417 THR cc_start: 0.8616 (p) cc_final: 0.7779 (t) REVERT: U 419 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7097 (mp0) REVERT: U 435 ARG cc_start: 0.8590 (mtm-85) cc_final: 0.8293 (mtm-85) REVERT: U 439 TYR cc_start: 0.7932 (m-80) cc_final: 0.7598 (m-80) REVERT: U 456 ILE cc_start: 0.8312 (mp) cc_final: 0.8070 (mm) REVERT: V 69 LYS cc_start: 0.8371 (mtmm) cc_final: 0.8001 (mtmm) REVERT: V 70 MET cc_start: 0.8367 (mmm) cc_final: 0.7833 (mmm) REVERT: V 119 GLU cc_start: 0.7788 (tp30) cc_final: 0.6838 (tm-30) REVERT: V 143 GLU cc_start: 0.7650 (tt0) cc_final: 0.7375 (tt0) REVERT: V 193 LYS cc_start: 0.8406 (mmmt) cc_final: 0.7888 (mmmt) REVERT: V 205 ASN cc_start: 0.8373 (m-40) cc_final: 0.7965 (m-40) REVERT: V 227 GLU cc_start: 0.7128 (mm-30) cc_final: 0.6851 (mp0) REVERT: V 274 LYS cc_start: 0.8175 (tttp) cc_final: 0.7723 (tttp) REVERT: V 276 LYS cc_start: 0.8148 (mptt) cc_final: 0.7501 (mptt) REVERT: V 278 THR cc_start: 0.8712 (p) cc_final: 0.8435 (p) REVERT: V 286 GLN cc_start: 0.8037 (mm-40) cc_final: 0.7786 (mm-40) REVERT: V 298 GLN cc_start: 0.8026 (tm130) cc_final: 0.7711 (pp30) REVERT: V 342 ARG cc_start: 0.8428 (mtt-85) cc_final: 0.7990 (mpt90) REVERT: V 344 MET cc_start: 0.8190 (mmm) cc_final: 0.7823 (mmm) REVERT: V 355 SER cc_start: 0.7863 (t) cc_final: 0.7216 (t) REVERT: V 367 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8163 (mp) REVERT: V 385 GLU cc_start: 0.7846 (tm-30) cc_final: 0.7561 (tm-30) REVERT: V 387 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.7855 (mmm160) REVERT: V 391 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7735 (mt-10) REVERT: V 396 GLU cc_start: 0.7617 (tm-30) cc_final: 0.7105 (tp30) REVERT: V 414 TYR cc_start: 0.8715 (t80) cc_final: 0.8329 (t80) REVERT: V 425 LEU cc_start: 0.9014 (mt) cc_final: 0.8776 (mt) REVERT: V 429 SER cc_start: 0.8378 (t) cc_final: 0.8004 (t) REVERT: V 437 ASN cc_start: 0.8480 (m110) cc_final: 0.8263 (m110) REVERT: V 443 LYS cc_start: 0.8467 (mtpt) cc_final: 0.7858 (mmtm) REVERT: V 454 LYS cc_start: 0.8241 (tttt) cc_final: 0.7910 (tttt) REVERT: W 23 HIS cc_start: 0.8078 (m90) cc_final: 0.7319 (m-70) REVERT: W 42 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7379 (tt0) REVERT: W 66 ILE cc_start: 0.8478 (mt) cc_final: 0.8214 (tt) REVERT: W 82 THR cc_start: 0.7727 (m) cc_final: 0.7295 (p) REVERT: W 105 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7298 (mp0) REVERT: W 115 GLU cc_start: 0.7979 (tp30) cc_final: 0.7536 (tp30) REVERT: W 123 LYS cc_start: 0.8127 (mtmt) cc_final: 0.7729 (mtmm) REVERT: W 142 GLU cc_start: 0.7428 (tm-30) cc_final: 0.6831 (tm-30) REVERT: W 143 ILE cc_start: 0.8219 (mm) cc_final: 0.7987 (mt) REVERT: W 170 GLU cc_start: 0.8401 (mm-30) cc_final: 0.8000 (mm-30) REVERT: W 189 VAL cc_start: 0.6856 (t) cc_final: 0.6324 (m) REVERT: W 201 LYS cc_start: 0.8518 (tttt) cc_final: 0.8304 (tttt) REVERT: W 233 LYS cc_start: 0.7680 (tppt) cc_final: 0.7306 (tppt) REVERT: W 261 ASP cc_start: 0.7858 (t0) cc_final: 0.7447 (t0) REVERT: W 270 ARG cc_start: 0.8240 (mmt-90) cc_final: 0.7815 (mmt-90) REVERT: W 273 ILE cc_start: 0.8840 (mt) cc_final: 0.8562 (mt) REVERT: W 274 ASN cc_start: 0.8371 (m-40) cc_final: 0.7863 (m-40) REVERT: W 276 LYS cc_start: 0.7992 (tptt) cc_final: 0.7624 (tptm) REVERT: W 279 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7484 (mt-10) REVERT: W 281 LYS cc_start: 0.8544 (ttpp) cc_final: 0.8251 (ttpp) REVERT: W 297 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7771 (mt-10) REVERT: W 315 ASP cc_start: 0.7615 (t70) cc_final: 0.7266 (t0) REVERT: W 316 GLU cc_start: 0.7869 (tt0) cc_final: 0.7360 (tp30) REVERT: W 323 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.7535 (mtm) REVERT: W 326 ASN cc_start: 0.7794 (p0) cc_final: 0.7557 (p0) REVERT: W 349 ASP cc_start: 0.8370 (t0) cc_final: 0.8164 (t0) REVERT: W 362 GLN cc_start: 0.8659 (mm-40) cc_final: 0.8328 (mm-40) REVERT: W 365 LYS cc_start: 0.8654 (tmmt) cc_final: 0.8122 (tmmt) REVERT: W 374 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7845 (tp30) REVERT: W 378 GLU cc_start: 0.7871 (tt0) cc_final: 0.7646 (tt0) REVERT: W 384 LEU cc_start: 0.8678 (tp) cc_final: 0.8420 (tp) REVERT: W 398 TYR cc_start: 0.7601 (t80) cc_final: 0.7361 (t80) REVERT: W 407 GLN cc_start: 0.8134 (tp40) cc_final: 0.7475 (tm-30) REVERT: W 412 LYS cc_start: 0.8624 (mttm) cc_final: 0.8318 (mmmt) REVERT: W 437 VAL cc_start: 0.8719 (t) cc_final: 0.8493 (p) REVERT: W 451 GLN cc_start: 0.7841 (mm110) cc_final: 0.7425 (mp10) REVERT: X 56 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7660 (mt-10) REVERT: X 66 LYS cc_start: 0.8066 (OUTLIER) cc_final: 0.7560 (mttt) REVERT: X 95 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7660 (tm-30) REVERT: X 96 LEU cc_start: 0.8620 (mt) cc_final: 0.8278 (mt) REVERT: X 114 GLU cc_start: 0.7966 (tt0) cc_final: 0.7382 (tt0) REVERT: X 115 VAL cc_start: 0.8551 (p) cc_final: 0.8271 (m) REVERT: X 117 LYS cc_start: 0.7726 (ptmt) cc_final: 0.7334 (mtpt) REVERT: X 119 GLU cc_start: 0.7735 (tp30) cc_final: 0.7389 (tm-30) REVERT: X 124 ASN cc_start: 0.8524 (m-40) cc_final: 0.8209 (m110) REVERT: X 125 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.8048 (t80) REVERT: X 153 GLU cc_start: 0.7679 (pp20) cc_final: 0.7301 (pp20) REVERT: X 171 LYS cc_start: 0.8394 (ttpt) cc_final: 0.7943 (tptt) REVERT: X 177 LYS cc_start: 0.8666 (tptp) cc_final: 0.8348 (tptp) REVERT: X 190 GLN cc_start: 0.8737 (tt0) cc_final: 0.8233 (mt0) REVERT: X 201 TYR cc_start: 0.6967 (t80) cc_final: 0.6666 (t80) REVERT: X 210 LYS cc_start: 0.7643 (mtmm) cc_final: 0.7023 (mtmm) REVERT: X 227 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7836 (tp30) REVERT: X 228 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7384 (pm20) REVERT: X 251 ASP cc_start: 0.8161 (m-30) cc_final: 0.7765 (m-30) REVERT: X 258 ARG cc_start: 0.7010 (ptm-80) cc_final: 0.6648 (ptm-80) REVERT: X 274 LYS cc_start: 0.8295 (ptmt) cc_final: 0.7992 (ptmt) REVERT: X 276 LYS cc_start: 0.8032 (tppp) cc_final: 0.7244 (tppp) REVERT: X 282 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.6892 (tp30) REVERT: X 311 ASP cc_start: 0.8127 (t0) cc_final: 0.7482 (t0) REVERT: X 312 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7796 (mm-30) REVERT: X 319 GLU cc_start: 0.8184 (pm20) cc_final: 0.7883 (pm20) REVERT: X 386 ARG cc_start: 0.8012 (tpp80) cc_final: 0.7452 (mmm-85) REVERT: X 387 ARG cc_start: 0.8723 (mmm160) cc_final: 0.8353 (mmm160) REVERT: X 391 GLU cc_start: 0.8864 (tt0) cc_final: 0.8322 (tm-30) REVERT: X 394 GLN cc_start: 0.7739 (tp-100) cc_final: 0.7345 (tp-100) REVERT: X 409 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7703 (tm-30) REVERT: X 431 ARG cc_start: 0.7612 (mtm-85) cc_final: 0.7355 (mtm-85) REVERT: X 443 LYS cc_start: 0.7655 (mmmm) cc_final: 0.7384 (mmmm) REVERT: X 447 LEU cc_start: 0.8585 (mt) cc_final: 0.8336 (mp) REVERT: X 450 LYS cc_start: 0.8016 (mttt) cc_final: 0.7675 (mtpt) REVERT: X 454 LYS cc_start: 0.8365 (mttt) cc_final: 0.7909 (mptt) REVERT: Y 26 ILE cc_start: 0.8804 (mt) cc_final: 0.8396 (pt) REVERT: Y 36 GLN cc_start: 0.8002 (tt0) cc_final: 0.7615 (tt0) REVERT: Y 38 ARG cc_start: 0.7684 (mpt180) cc_final: 0.7366 (mtt90) REVERT: Y 49 GLN cc_start: 0.7798 (mm-40) cc_final: 0.7378 (mm-40) REVERT: Y 59 LYS cc_start: 0.8278 (mmmt) cc_final: 0.7835 (mmmt) REVERT: Y 86 MET cc_start: 0.7021 (tpp) cc_final: 0.6016 (tpp) REVERT: Y 96 VAL cc_start: 0.8353 (t) cc_final: 0.8107 (p) REVERT: Y 113 LYS cc_start: 0.8028 (mtmt) cc_final: 0.7695 (mtmm) REVERT: Y 115 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7316 (tm-30) REVERT: Y 130 LYS cc_start: 0.8828 (pttm) cc_final: 0.8220 (pttm) REVERT: Y 131 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7186 (mm-30) REVERT: Y 132 GLU cc_start: 0.8264 (tp30) cc_final: 0.7947 (tp30) REVERT: Y 139 GLU cc_start: 0.7008 (tt0) cc_final: 0.6696 (tt0) REVERT: Y 142 GLU cc_start: 0.7372 (tm-30) cc_final: 0.6761 (tm-30) REVERT: Y 165 MET cc_start: 0.7533 (tmm) cc_final: 0.7077 (tmm) REVERT: Y 173 ASN cc_start: 0.8201 (p0) cc_final: 0.7758 (p0) REVERT: Y 174 LYS cc_start: 0.8567 (mmtm) cc_final: 0.8270 (mmtm) REVERT: Y 175 MET cc_start: 0.7747 (tpp) cc_final: 0.7262 (tpp) REVERT: Y 179 LEU cc_start: 0.8952 (mm) cc_final: 0.8192 (mt) REVERT: Y 182 GLU cc_start: 0.8516 (mm-30) cc_final: 0.7360 (tp30) REVERT: Y 198 LYS cc_start: 0.8192 (mttm) cc_final: 0.7841 (mttm) REVERT: Y 206 PHE cc_start: 0.7651 (t80) cc_final: 0.7204 (t80) REVERT: Y 208 ARG cc_start: 0.7933 (mtt180) cc_final: 0.7475 (mtm180) REVERT: Y 210 ARG cc_start: 0.7926 (mmm160) cc_final: 0.7678 (mmm160) REVERT: Y 211 ASP cc_start: 0.8392 (m-30) cc_final: 0.8064 (m-30) REVERT: Y 223 GLN cc_start: 0.7752 (mm-40) cc_final: 0.7331 (mm110) REVERT: Y 226 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7264 (mp0) REVERT: Y 229 LEU cc_start: 0.7790 (OUTLIER) cc_final: 0.7274 (mp) REVERT: Y 245 ASP cc_start: 0.7875 (m-30) cc_final: 0.7471 (m-30) REVERT: Y 276 LYS cc_start: 0.8596 (mmmt) cc_final: 0.7900 (mmmm) REVERT: Y 280 TRP cc_start: 0.7496 (m100) cc_final: 0.7204 (m100) REVERT: Y 281 LYS cc_start: 0.8551 (tmmt) cc_final: 0.8296 (tmmt) REVERT: Y 282 GLU cc_start: 0.8053 (tm-30) cc_final: 0.7725 (tm-30) REVERT: Y 283 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7230 (mt-10) REVERT: Y 296 ASP cc_start: 0.7577 (t0) cc_final: 0.7308 (t0) REVERT: Y 300 MET cc_start: 0.8251 (mtm) cc_final: 0.7911 (mmm) REVERT: Y 304 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7635 (mp0) REVERT: Y 310 ASN cc_start: 0.8408 (t0) cc_final: 0.8171 (t0) REVERT: Y 337 TYR cc_start: 0.8083 (p90) cc_final: 0.7742 (p90) REVERT: Y 376 GLU cc_start: 0.8226 (tp30) cc_final: 0.7821 (tp30) REVERT: Y 378 GLU cc_start: 0.7610 (pm20) cc_final: 0.6607 (pm20) REVERT: Y 385 ASP cc_start: 0.8366 (m-30) cc_final: 0.8117 (m-30) REVERT: Y 389 LYS cc_start: 0.8608 (tppt) cc_final: 0.7972 (tppt) REVERT: Y 404 SER cc_start: 0.9000 (t) cc_final: 0.8699 (m) REVERT: Y 438 LYS cc_start: 0.8313 (ttmt) cc_final: 0.8091 (ttmm) REVERT: Y 444 GLU cc_start: 0.7944 (tp30) cc_final: 0.7508 (tp30) REVERT: Y 446 GLN cc_start: 0.7805 (mt0) cc_final: 0.7497 (mm-40) REVERT: Y 455 GLN cc_start: 0.7760 (pp30) cc_final: 0.5758 (pp30) REVERT: Y 456 ILE cc_start: 0.8828 (OUTLIER) cc_final: 0.8230 (mm) outliers start: 141 outliers final: 77 residues processed: 1127 average time/residue: 0.4663 time to fit residues: 784.2469 Evaluate side-chains 1132 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 1039 time to evaluate : 3.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1271 THR Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain R residue 111 THR Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 143 VAL Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 590 ILE Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 607 HIS Chi-restraints excluded: chain R residue 645 ILE Chi-restraints excluded: chain R residue 669 LEU Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain R residue 747 LEU Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 139 ILE Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 304 ILE Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 439 VAL Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 73 VAL Chi-restraints excluded: chain U residue 129 ILE Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 362 GLN Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 428 THR Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 26 ILE Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 224 CYS Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 277 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 228 GLU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 282 GLU Chi-restraints excluded: chain X residue 322 THR Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 236 VAL Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 405 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE 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: 5.9990 chunk 170 optimal weight: 2.9990 chunk 36 optimal weight: 8.9990 chunk 157 optimal weight: 0.9990 chunk 221 optimal weight: 0.0470 chunk 330 optimal weight: 3.9990 chunk 349 optimal weight: 2.9990 chunk 172 optimal weight: 0.6980 chunk 313 optimal weight: 0.6980 chunk 94 optimal weight: 3.9990 overall best weight: 1.0882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q1204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 607 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 408 GLN V 256 ASN V 289 ASN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7696 moved from start: 0.2941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 28941 Z= 0.270 Angle : 0.628 10.791 39175 Z= 0.314 Chirality : 0.045 0.177 4610 Planarity : 0.004 0.067 5022 Dihedral : 7.805 167.766 4000 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 12.13 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.68 % Favored : 96.30 % Rotamer: Outliers : 4.46 % Allowed : 24.69 % Favored : 70.84 % 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: -0.13 (0.14), residues: 3618 helix: 0.76 (0.13), residues: 1474 sheet: -0.06 (0.21), residues: 587 loop : -0.84 (0.15), residues: 1557 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Y 280 HIS 0.005 0.001 HIS Y 242 PHE 0.026 0.002 PHE R 104 TYR 0.024 0.002 TYR R 34 ARG 0.009 0.000 ARG X 180 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1191 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 1052 time to evaluate : 3.615 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 1027 SER cc_start: 0.9112 (m) cc_final: 0.8505 (p) REVERT: Q 1031 PHE cc_start: 0.8415 (p90) cc_final: 0.8116 (p90) REVERT: Q 1075 TYR cc_start: 0.8119 (t80) cc_final: 0.7779 (t80) REVERT: Q 1077 SER cc_start: 0.8172 (m) cc_final: 0.7691 (p) REVERT: Q 1082 LYS cc_start: 0.7880 (mmtt) cc_final: 0.7465 (mmtt) REVERT: Q 1090 TYR cc_start: 0.7930 (t80) cc_final: 0.7234 (t80) REVERT: Q 1109 LYS cc_start: 0.8083 (mtpp) cc_final: 0.7749 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8593 (t80) cc_final: 0.8211 (t80) REVERT: Q 1128 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8239 (mp) REVERT: Q 1134 GLU cc_start: 0.7885 (tp30) cc_final: 0.7528 (tp30) REVERT: Q 1138 ASN cc_start: 0.7972 (m110) cc_final: 0.7430 (p0) REVERT: Q 1142 ARG cc_start: 0.7891 (ttm110) cc_final: 0.7481 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8450 (tttp) cc_final: 0.8028 (tttp) REVERT: Q 1154 GLU cc_start: 0.7573 (pt0) cc_final: 0.6947 (pt0) REVERT: Q 1168 LYS cc_start: 0.8388 (mtpp) cc_final: 0.7784 (mtpp) REVERT: Q 1173 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7298 (mp0) REVERT: Q 1176 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8032 (mt-10) REVERT: Q 1187 MET cc_start: 0.8133 (pmm) cc_final: 0.7817 (pmm) REVERT: Q 1190 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8482 (mt) REVERT: Q 1192 ASN cc_start: 0.7902 (p0) cc_final: 0.7575 (p0) REVERT: Q 1193 VAL cc_start: 0.8622 (m) cc_final: 0.8232 (p) REVERT: Q 1200 ARG cc_start: 0.8020 (ttp-110) cc_final: 0.7389 (ttp-110) REVERT: Q 1236 GLU cc_start: 0.8000 (tt0) cc_final: 0.7778 (tt0) REVERT: Q 1239 ASP cc_start: 0.7305 (t70) cc_final: 0.6954 (t70) REVERT: Q 1241 LEU cc_start: 0.8884 (mm) cc_final: 0.8590 (mm) REVERT: Q 1266 GLU cc_start: 0.8030 (pm20) cc_final: 0.7517 (pm20) REVERT: Q 1331 MET cc_start: 0.7115 (tpp) cc_final: 0.6861 (tpp) REVERT: R 97 ARG cc_start: 0.6904 (mtm-85) cc_final: 0.6647 (mtm-85) REVERT: R 100 PHE cc_start: 0.8012 (m-80) cc_final: 0.7728 (m-80) REVERT: R 113 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8684 (mm-30) REVERT: R 143 VAL cc_start: 0.8051 (OUTLIER) cc_final: 0.7847 (p) REVERT: R 193 ASP cc_start: 0.6337 (p0) cc_final: 0.5957 (p0) REVERT: R 261 ILE cc_start: 0.8563 (tp) cc_final: 0.8293 (tp) REVERT: R 609 GLN cc_start: 0.8668 (tp-100) cc_final: 0.8417 (tp-100) REVERT: R 633 GLN cc_start: 0.7473 (mp10) cc_final: 0.7004 (mt0) REVERT: R 634 ASP cc_start: 0.8592 (t0) cc_final: 0.8327 (t0) REVERT: R 640 GLU cc_start: 0.7650 (tp30) cc_final: 0.7300 (tt0) REVERT: R 656 LYS cc_start: 0.8271 (pptt) cc_final: 0.7866 (pptt) REVERT: R 711 TRP cc_start: 0.7865 (t60) cc_final: 0.6081 (t60) REVERT: R 724 TYR cc_start: 0.8662 (t80) cc_final: 0.8277 (t80) REVERT: R 725 ARG cc_start: 0.8330 (tpp-160) cc_final: 0.7739 (tpp-160) REVERT: R 736 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8412 (mt-10) REVERT: R 744 GLU cc_start: 0.8129 (mp0) cc_final: 0.7382 (mp0) REVERT: R 751 LYS cc_start: 0.7649 (mmmt) cc_final: 0.6995 (mmmt) REVERT: S 65 GLN cc_start: 0.8587 (mm110) cc_final: 0.8329 (mm110) REVERT: S 70 GLU cc_start: 0.8697 (tp30) cc_final: 0.8214 (tp30) REVERT: S 145 LYS cc_start: 0.8466 (tppt) cc_final: 0.7717 (tppt) REVERT: S 157 LYS cc_start: 0.8098 (ttpt) cc_final: 0.7691 (ttpt) REVERT: T 36 ASP cc_start: 0.7767 (t0) cc_final: 0.7370 (t70) REVERT: T 37 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7932 (tm-30) REVERT: T 42 LYS cc_start: 0.7715 (tptp) cc_final: 0.7351 (tppp) REVERT: T 49 VAL cc_start: 0.7888 (m) cc_final: 0.7628 (p) REVERT: T 66 LYS cc_start: 0.7646 (mttt) cc_final: 0.7324 (mttp) REVERT: T 123 GLU cc_start: 0.8174 (mt-10) cc_final: 0.7918 (tt0) REVERT: T 150 GLU cc_start: 0.7876 (tp30) cc_final: 0.7640 (tp30) REVERT: T 174 LYS cc_start: 0.8256 (mmtp) cc_final: 0.7926 (mmmm) REVERT: T 180 ARG cc_start: 0.7670 (mtp85) cc_final: 0.7321 (mtp85) REVERT: T 209 VAL cc_start: 0.8633 (t) cc_final: 0.8211 (m) REVERT: T 221 GLU cc_start: 0.7973 (pt0) cc_final: 0.7713 (pt0) REVERT: T 225 GLU cc_start: 0.7426 (tp30) cc_final: 0.6943 (tp30) REVERT: T 269 MET cc_start: 0.7882 (mmm) cc_final: 0.7047 (mtm) REVERT: T 282 GLU cc_start: 0.7985 (tp30) cc_final: 0.7521 (tp30) REVERT: T 302 GLU cc_start: 0.7445 (tt0) cc_final: 0.7066 (tm-30) REVERT: T 303 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.7901 (tt) REVERT: T 319 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7551 (mt-10) REVERT: T 323 TYR cc_start: 0.8274 (t80) cc_final: 0.7996 (t80) REVERT: T 329 GLU cc_start: 0.7821 (pp20) cc_final: 0.7432 (pp20) REVERT: T 348 ARG cc_start: 0.7756 (mtp-110) cc_final: 0.7130 (mmm-85) REVERT: T 366 ARG cc_start: 0.7737 (mtt-85) cc_final: 0.7483 (mtt90) REVERT: T 396 GLU cc_start: 0.7831 (tp30) cc_final: 0.7575 (tp30) REVERT: T 398 SER cc_start: 0.8488 (t) cc_final: 0.8212 (p) REVERT: T 409 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7611 (mt-10) REVERT: T 413 ARG cc_start: 0.8082 (mmm-85) cc_final: 0.7608 (mtp85) REVERT: T 417 GLN cc_start: 0.8679 (mt0) cc_final: 0.8234 (mt0) REVERT: T 431 ARG cc_start: 0.7183 (mtm110) cc_final: 0.6918 (mtm110) REVERT: T 433 GLU cc_start: 0.7223 (tt0) cc_final: 0.6700 (pm20) REVERT: T 440 ASN cc_start: 0.8195 (m110) cc_final: 0.7874 (m110) REVERT: T 441 GLU cc_start: 0.8041 (tt0) cc_final: 0.7478 (tt0) REVERT: T 443 LYS cc_start: 0.8426 (mtmt) cc_final: 0.8061 (mtmt) REVERT: U 63 ASN cc_start: 0.8318 (m110) cc_final: 0.8029 (m110) REVERT: U 86 MET cc_start: 0.7923 (tpt) cc_final: 0.7687 (tpp) REVERT: U 110 GLU cc_start: 0.8389 (mt-10) cc_final: 0.7908 (mp0) REVERT: U 113 LYS cc_start: 0.8445 (mttp) cc_final: 0.8229 (mtmt) REVERT: U 121 PHE cc_start: 0.8506 (m-80) cc_final: 0.8281 (m-80) REVERT: U 140 VAL cc_start: 0.8025 (t) cc_final: 0.7718 (p) REVERT: U 157 LYS cc_start: 0.8511 (mtpp) cc_final: 0.8245 (mtpp) REVERT: U 161 LYS cc_start: 0.8614 (tmmt) cc_final: 0.8369 (tttm) REVERT: U 189 VAL cc_start: 0.8286 (t) cc_final: 0.8017 (p) REVERT: U 193 ASP cc_start: 0.8311 (t0) cc_final: 0.7683 (p0) REVERT: U 223 GLN cc_start: 0.7651 (tm-30) cc_final: 0.7163 (tm-30) REVERT: U 226 GLU cc_start: 0.7513 (mm-30) cc_final: 0.7091 (mm-30) REVERT: U 233 LYS cc_start: 0.7443 (ptmm) cc_final: 0.7047 (ptmm) REVERT: U 249 SER cc_start: 0.7955 (t) cc_final: 0.7309 (p) REVERT: U 276 LYS cc_start: 0.8514 (ttmm) cc_final: 0.8151 (ttmm) REVERT: U 279 GLU cc_start: 0.7733 (tt0) cc_final: 0.7389 (tt0) REVERT: U 281 LYS cc_start: 0.8856 (tttt) cc_final: 0.8322 (tptp) REVERT: U 285 LYS cc_start: 0.7904 (mtpt) cc_final: 0.7665 (ptpt) REVERT: U 287 GLU cc_start: 0.7486 (tp30) cc_final: 0.7178 (tp30) REVERT: U 288 ILE cc_start: 0.8625 (tt) cc_final: 0.8027 (mt) REVERT: U 311 ARG cc_start: 0.7722 (mmt180) cc_final: 0.7522 (mmt180) REVERT: U 316 GLU cc_start: 0.8338 (tt0) cc_final: 0.7634 (tp30) REVERT: U 357 LYS cc_start: 0.7711 (mppt) cc_final: 0.7274 (mppt) REVERT: U 362 GLN cc_start: 0.7803 (mp10) cc_final: 0.7549 (mp10) REVERT: U 368 LEU cc_start: 0.8838 (mt) cc_final: 0.8577 (mm) REVERT: U 373 GLN cc_start: 0.8454 (tm-30) cc_final: 0.7991 (tm-30) REVERT: U 374 GLU cc_start: 0.8297 (tt0) cc_final: 0.7826 (tt0) REVERT: U 407 GLN cc_start: 0.8121 (tm-30) cc_final: 0.7600 (tp40) REVERT: U 415 ASN cc_start: 0.7992 (t0) cc_final: 0.7777 (p0) REVERT: U 416 ASN cc_start: 0.8014 (t0) cc_final: 0.7769 (t0) REVERT: U 417 THR cc_start: 0.8615 (p) cc_final: 0.7756 (t) REVERT: U 419 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7096 (mp0) REVERT: U 438 LYS cc_start: 0.8219 (ttpt) cc_final: 0.7754 (tptp) REVERT: U 439 TYR cc_start: 0.7985 (m-80) cc_final: 0.7727 (m-80) REVERT: U 456 ILE cc_start: 0.8334 (mp) cc_final: 0.8105 (mm) REVERT: V 70 MET cc_start: 0.8336 (mmm) cc_final: 0.7817 (mmm) REVERT: V 119 GLU cc_start: 0.7855 (tp30) cc_final: 0.6962 (tm-30) REVERT: V 143 GLU cc_start: 0.7571 (tt0) cc_final: 0.7263 (tt0) REVERT: V 193 LYS cc_start: 0.8419 (mmmt) cc_final: 0.7917 (mmmt) REVERT: V 205 ASN cc_start: 0.8411 (m-40) cc_final: 0.7892 (m-40) REVERT: V 227 GLU cc_start: 0.6928 (mm-30) cc_final: 0.6596 (mp0) REVERT: V 251 ASP cc_start: 0.7859 (m-30) cc_final: 0.7318 (m-30) REVERT: V 274 LYS cc_start: 0.8215 (tttp) cc_final: 0.7744 (tttp) REVERT: V 276 LYS cc_start: 0.8157 (mptt) cc_final: 0.7482 (mptt) REVERT: V 286 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7737 (mm-40) REVERT: V 290 LYS cc_start: 0.8303 (mppt) cc_final: 0.7738 (mttm) REVERT: V 311 ASP cc_start: 0.8000 (t0) cc_final: 0.7683 (t0) REVERT: V 325 ASN cc_start: 0.8052 (p0) cc_final: 0.7821 (p0) REVERT: V 342 ARG cc_start: 0.8435 (mtt-85) cc_final: 0.7953 (mpt90) REVERT: V 344 MET cc_start: 0.8102 (mmm) cc_final: 0.7723 (mmm) REVERT: V 367 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8209 (mp) REVERT: V 381 ARG cc_start: 0.8073 (ttt90) cc_final: 0.7787 (ttt-90) REVERT: V 385 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7605 (tm-30) REVERT: V 387 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.7878 (mmm160) REVERT: V 391 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7723 (mt-10) REVERT: V 396 GLU cc_start: 0.7716 (tm-30) cc_final: 0.7228 (tp30) REVERT: V 414 TYR cc_start: 0.8755 (t80) cc_final: 0.8321 (t80) REVERT: V 425 LEU cc_start: 0.8996 (mt) cc_final: 0.8731 (mt) REVERT: V 429 SER cc_start: 0.8495 (t) cc_final: 0.8117 (t) REVERT: V 454 LYS cc_start: 0.8252 (tttt) cc_final: 0.7934 (tttt) REVERT: W 23 HIS cc_start: 0.8082 (m90) cc_final: 0.7665 (m-70) REVERT: W 42 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7251 (tt0) REVERT: W 66 ILE cc_start: 0.8431 (mt) cc_final: 0.8130 (tt) REVERT: W 73 VAL cc_start: 0.8430 (t) cc_final: 0.8051 (m) REVERT: W 95 ASP cc_start: 0.7916 (m-30) cc_final: 0.7686 (m-30) REVERT: W 105 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7351 (mp0) REVERT: W 115 GLU cc_start: 0.7935 (tp30) cc_final: 0.7530 (tp30) REVERT: W 123 LYS cc_start: 0.8186 (mtmt) cc_final: 0.7786 (mttp) REVERT: W 142 GLU cc_start: 0.7384 (tm-30) cc_final: 0.6961 (tm-30) REVERT: W 157 LYS cc_start: 0.8201 (mttt) cc_final: 0.7293 (mttp) REVERT: W 170 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7941 (mm-30) REVERT: W 193 ASP cc_start: 0.7672 (t0) cc_final: 0.7434 (t0) REVERT: W 194 LYS cc_start: 0.8700 (mtpt) cc_final: 0.8188 (mtpp) REVERT: W 222 VAL cc_start: 0.8559 (p) cc_final: 0.8300 (m) REVERT: W 233 LYS cc_start: 0.7703 (tppt) cc_final: 0.7382 (tppt) REVERT: W 261 ASP cc_start: 0.7868 (t0) cc_final: 0.7594 (t0) REVERT: W 265 ILE cc_start: 0.7905 (OUTLIER) cc_final: 0.7689 (mt) REVERT: W 270 ARG cc_start: 0.8244 (mmt-90) cc_final: 0.7798 (mmt90) REVERT: W 273 ILE cc_start: 0.8852 (mt) cc_final: 0.8604 (mt) REVERT: W 274 ASN cc_start: 0.8386 (m-40) cc_final: 0.7965 (m110) REVERT: W 276 LYS cc_start: 0.8011 (tptt) cc_final: 0.7642 (tptm) REVERT: W 279 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7448 (mt-10) REVERT: W 281 LYS cc_start: 0.8562 (ttpp) cc_final: 0.8325 (ttpp) REVERT: W 297 GLU cc_start: 0.8314 (mt-10) cc_final: 0.8032 (mt-10) REVERT: W 315 ASP cc_start: 0.7677 (t70) cc_final: 0.7278 (t0) REVERT: W 316 GLU cc_start: 0.7875 (tt0) cc_final: 0.7407 (tp30) REVERT: W 323 MET cc_start: 0.7878 (OUTLIER) cc_final: 0.7325 (mtm) REVERT: W 326 ASN cc_start: 0.7853 (p0) cc_final: 0.7636 (p0) REVERT: W 338 LYS cc_start: 0.8141 (ttpp) cc_final: 0.7931 (ttmm) REVERT: W 407 GLN cc_start: 0.8098 (tp40) cc_final: 0.7399 (tm-30) REVERT: W 440 VAL cc_start: 0.8944 (t) cc_final: 0.8717 (p) REVERT: W 442 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8055 (mm-30) REVERT: W 449 ASP cc_start: 0.7164 (t0) cc_final: 0.6568 (t70) REVERT: W 451 GLN cc_start: 0.7933 (mm110) cc_final: 0.7486 (mp10) REVERT: X 31 LYS cc_start: 0.8513 (mmmt) cc_final: 0.8020 (mmmt) REVERT: X 45 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7846 (mm-30) REVERT: X 56 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7669 (mt-10) REVERT: X 66 LYS cc_start: 0.8109 (OUTLIER) cc_final: 0.7607 (mttt) REVERT: X 95 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7702 (tm-30) REVERT: X 96 LEU cc_start: 0.8603 (mt) cc_final: 0.8305 (mt) REVERT: X 114 GLU cc_start: 0.7987 (tt0) cc_final: 0.7392 (tt0) REVERT: X 117 LYS cc_start: 0.7820 (ptmt) cc_final: 0.7397 (mtpt) REVERT: X 119 GLU cc_start: 0.7761 (tp30) cc_final: 0.7384 (tm-30) REVERT: X 125 PHE cc_start: 0.8316 (OUTLIER) cc_final: 0.8029 (t80) REVERT: X 153 GLU cc_start: 0.7672 (pp20) cc_final: 0.7304 (pp20) REVERT: X 171 LYS cc_start: 0.8454 (ttpt) cc_final: 0.7915 (tptt) REVERT: X 177 LYS cc_start: 0.8667 (tptp) cc_final: 0.8348 (tptp) REVERT: X 190 GLN cc_start: 0.8765 (tt0) cc_final: 0.8248 (mt0) REVERT: X 201 TYR cc_start: 0.7063 (t80) cc_final: 0.6667 (t80) REVERT: X 210 LYS cc_start: 0.7717 (mtmm) cc_final: 0.6874 (mtmm) REVERT: X 221 GLU cc_start: 0.8273 (mt-10) cc_final: 0.8070 (mp0) REVERT: X 227 GLU cc_start: 0.8212 (tm-30) cc_final: 0.7560 (tp30) REVERT: X 228 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7179 (pm20) REVERT: X 251 ASP cc_start: 0.8235 (m-30) cc_final: 0.7837 (m-30) REVERT: X 258 ARG cc_start: 0.7061 (ptm-80) cc_final: 0.6676 (ptm-80) REVERT: X 269 MET cc_start: 0.7815 (OUTLIER) cc_final: 0.7148 (mmm) REVERT: X 274 LYS cc_start: 0.8352 (ptmt) cc_final: 0.8019 (ptmt) REVERT: X 276 LYS cc_start: 0.8051 (tppp) cc_final: 0.7350 (tppp) REVERT: X 282 GLU cc_start: 0.7681 (tm-30) cc_final: 0.6941 (tp30) REVERT: X 311 ASP cc_start: 0.8118 (t0) cc_final: 0.7548 (t0) REVERT: X 312 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7810 (mm-30) REVERT: X 315 MET cc_start: 0.7394 (mtm) cc_final: 0.6936 (mtm) REVERT: X 317 ASP cc_start: 0.7351 (m-30) cc_final: 0.6954 (t0) REVERT: X 319 GLU cc_start: 0.8188 (pm20) cc_final: 0.7634 (pm20) REVERT: X 348 ARG cc_start: 0.7700 (mtp-110) cc_final: 0.7052 (mtp85) REVERT: X 350 THR cc_start: 0.8113 (t) cc_final: 0.7648 (p) REVERT: X 386 ARG cc_start: 0.8013 (tpp80) cc_final: 0.7453 (mmm-85) REVERT: X 387 ARG cc_start: 0.8732 (mmm160) cc_final: 0.8369 (tpt90) REVERT: X 391 GLU cc_start: 0.8860 (tt0) cc_final: 0.8381 (tm-30) REVERT: X 394 GLN cc_start: 0.7747 (tp-100) cc_final: 0.7312 (tp-100) REVERT: X 409 GLU cc_start: 0.8299 (tm-30) cc_final: 0.7690 (tm-30) REVERT: X 432 LYS cc_start: 0.8907 (tmmt) cc_final: 0.8609 (tmmt) REVERT: X 443 LYS cc_start: 0.7694 (mmmm) cc_final: 0.7384 (mmmm) REVERT: X 454 LYS cc_start: 0.8330 (mttt) cc_final: 0.7933 (mptt) REVERT: Y 26 ILE cc_start: 0.8881 (mt) cc_final: 0.8359 (pt) REVERT: Y 36 GLN cc_start: 0.8049 (tt0) cc_final: 0.7643 (tt0) REVERT: Y 49 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7520 (mm-40) REVERT: Y 86 MET cc_start: 0.6997 (tpp) cc_final: 0.5972 (tpp) REVERT: Y 96 VAL cc_start: 0.8339 (t) cc_final: 0.8098 (p) REVERT: Y 113 LYS cc_start: 0.8105 (mtmt) cc_final: 0.7817 (mtmm) REVERT: Y 115 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7287 (tm-30) REVERT: Y 128 LYS cc_start: 0.7493 (ttmm) cc_final: 0.7272 (ttmm) REVERT: Y 130 LYS cc_start: 0.8778 (pttm) cc_final: 0.8110 (pttm) REVERT: Y 131 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7123 (mm-30) REVERT: Y 132 GLU cc_start: 0.8272 (tp30) cc_final: 0.7779 (tp30) REVERT: Y 139 GLU cc_start: 0.7010 (tt0) cc_final: 0.6607 (tt0) REVERT: Y 142 GLU cc_start: 0.7397 (tm-30) cc_final: 0.6778 (tm-30) REVERT: Y 153 HIS cc_start: 0.6865 (m-70) cc_final: 0.6618 (t-90) REVERT: Y 165 MET cc_start: 0.7546 (tmm) cc_final: 0.6514 (tmm) REVERT: Y 173 ASN cc_start: 0.8224 (p0) cc_final: 0.7020 (p0) REVERT: Y 174 LYS cc_start: 0.8603 (mmtm) cc_final: 0.8248 (mmtm) REVERT: Y 175 MET cc_start: 0.7771 (tpp) cc_final: 0.7340 (tpp) REVERT: Y 179 LEU cc_start: 0.8962 (mm) cc_final: 0.8296 (mt) REVERT: Y 182 GLU cc_start: 0.8575 (mm-30) cc_final: 0.7499 (tp30) REVERT: Y 198 LYS cc_start: 0.8245 (mttm) cc_final: 0.7890 (mttm) REVERT: Y 208 ARG cc_start: 0.7972 (mtt180) cc_final: 0.7447 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7929 (mmm160) cc_final: 0.7659 (mmm160) REVERT: Y 211 ASP cc_start: 0.8413 (m-30) cc_final: 0.8048 (m-30) REVERT: Y 223 GLN cc_start: 0.7792 (mm-40) cc_final: 0.7427 (mm110) REVERT: Y 226 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7324 (mp0) REVERT: Y 229 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.6990 (mp) REVERT: Y 274 ASN cc_start: 0.8695 (m-40) cc_final: 0.8418 (m-40) REVERT: Y 276 LYS cc_start: 0.8566 (mmmt) cc_final: 0.7978 (mmmm) REVERT: Y 281 LYS cc_start: 0.8513 (tmmt) cc_final: 0.8263 (tmmt) REVERT: Y 282 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7920 (tm-30) REVERT: Y 283 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7292 (mt-10) REVERT: Y 287 GLU cc_start: 0.7810 (pm20) cc_final: 0.7573 (pm20) REVERT: Y 304 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7584 (mp0) REVERT: Y 310 ASN cc_start: 0.8404 (t0) cc_final: 0.8160 (t0) REVERT: Y 337 TYR cc_start: 0.8067 (p90) cc_final: 0.7774 (p90) REVERT: Y 349 ASP cc_start: 0.8340 (t0) cc_final: 0.8120 (t0) REVERT: Y 376 GLU cc_start: 0.8256 (tp30) cc_final: 0.7792 (tp30) REVERT: Y 378 GLU cc_start: 0.7534 (pm20) cc_final: 0.6491 (pm20) REVERT: Y 385 ASP cc_start: 0.8368 (m-30) cc_final: 0.8140 (m-30) REVERT: Y 389 LYS cc_start: 0.8604 (tppt) cc_final: 0.8206 (ttmm) REVERT: Y 404 SER cc_start: 0.8962 (t) cc_final: 0.8703 (m) REVERT: Y 438 LYS cc_start: 0.8314 (ttmt) cc_final: 0.8093 (ttmm) REVERT: Y 444 GLU cc_start: 0.8015 (tp30) cc_final: 0.7570 (tp30) REVERT: Y 446 GLN cc_start: 0.7840 (mt0) cc_final: 0.7515 (mm-40) REVERT: Y 455 GLN cc_start: 0.7682 (pp30) cc_final: 0.5832 (pp30) REVERT: Y 456 ILE cc_start: 0.8819 (OUTLIER) cc_final: 0.8243 (mm) outliers start: 139 outliers final: 88 residues processed: 1114 average time/residue: 0.4801 time to fit residues: 795.3146 Evaluate side-chains 1125 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1023 time to evaluate : 3.544 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 44 PHE Chi-restraints excluded: chain R residue 111 THR Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 143 VAL Chi-restraints excluded: chain R residue 150 TRP Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 607 HIS Chi-restraints excluded: chain R residue 664 MET Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain R residue 747 LEU Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU 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 256 ASN Chi-restraints excluded: chain T residue 276 LYS Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 304 ILE Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 32 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 73 VAL Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 336 ASN Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 408 THR Chi-restraints excluded: chain V residue 428 THR Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 224 CYS Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 265 ILE Chi-restraints excluded: chain W residue 277 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 228 GLU Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 304 ILE Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 383 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 236 VAL Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 405 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 437 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 291 optimal weight: 3.9990 chunk 198 optimal weight: 0.5980 chunk 5 optimal weight: 0.5980 chunk 260 optimal weight: 0.0870 chunk 144 optimal weight: 0.6980 chunk 298 optimal weight: 0.5980 chunk 241 optimal weight: 3.9990 chunk 0 optimal weight: 20.0000 chunk 178 optimal weight: 0.5980 chunk 314 optimal weight: 0.7980 chunk 88 optimal weight: 2.9990 overall best weight: 0.4958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q1204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 HIS R 607 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 272 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 119 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.3114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 28941 Z= 0.174 Angle : 0.596 11.302 39175 Z= 0.292 Chirality : 0.043 0.194 4610 Planarity : 0.004 0.065 5022 Dihedral : 7.405 164.686 4000 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.48 % Favored : 96.49 % Rotamer: Outliers : 4.56 % Allowed : 25.50 % Favored : 69.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.14), residues: 3618 helix: 0.99 (0.14), residues: 1475 sheet: 0.05 (0.21), residues: 579 loop : -0.76 (0.16), residues: 1564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Y 280 HIS 0.005 0.001 HIS R 121 PHE 0.029 0.001 PHE R 104 TYR 0.023 0.001 TYR R 34 ARG 0.008 0.000 ARG X 180 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1174 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1032 time to evaluate : 3.620 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: Q 1027 SER cc_start: 0.9126 (m) cc_final: 0.8558 (p) REVERT: Q 1075 TYR cc_start: 0.8066 (t80) cc_final: 0.7664 (t80) REVERT: Q 1077 SER cc_start: 0.8141 (m) cc_final: 0.7598 (p) REVERT: Q 1082 LYS cc_start: 0.7863 (mmtt) cc_final: 0.7434 (mmtt) REVERT: Q 1087 ARG cc_start: 0.7979 (ttm110) cc_final: 0.7414 (ttm110) REVERT: Q 1090 TYR cc_start: 0.7905 (t80) cc_final: 0.7012 (t80) REVERT: Q 1109 LYS cc_start: 0.8087 (mtpp) cc_final: 0.7751 (mtpp) REVERT: Q 1112 LYS cc_start: 0.8416 (mtmt) cc_final: 0.8209 (mtmt) REVERT: Q 1127 PHE cc_start: 0.8561 (t80) cc_final: 0.8145 (t80) REVERT: Q 1134 GLU cc_start: 0.7842 (tp30) cc_final: 0.7606 (tp30) REVERT: Q 1139 GLU cc_start: 0.7658 (tp30) cc_final: 0.7288 (tp30) REVERT: Q 1142 ARG cc_start: 0.7914 (ttm110) cc_final: 0.7641 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8411 (tttp) cc_final: 0.7964 (tttp) REVERT: Q 1168 LYS cc_start: 0.8332 (mtpp) cc_final: 0.7613 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7812 (mp10) cc_final: 0.7556 (mp10) REVERT: Q 1173 GLU cc_start: 0.8121 (mt-10) cc_final: 0.7490 (mp0) REVERT: Q 1176 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8102 (mt-10) REVERT: Q 1187 MET cc_start: 0.8116 (pmm) cc_final: 0.7790 (pmm) REVERT: Q 1190 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8458 (mt) REVERT: Q 1192 ASN cc_start: 0.7881 (p0) cc_final: 0.7549 (p0) REVERT: Q 1193 VAL cc_start: 0.8618 (m) cc_final: 0.8253 (p) REVERT: Q 1200 ARG cc_start: 0.7997 (ttp-110) cc_final: 0.7376 (ttp-110) REVERT: Q 1239 ASP cc_start: 0.7267 (t70) cc_final: 0.6933 (t70) REVERT: Q 1241 LEU cc_start: 0.8866 (mm) cc_final: 0.8577 (mm) REVERT: Q 1266 GLU cc_start: 0.7956 (pm20) cc_final: 0.7461 (pm20) REVERT: Q 1331 MET cc_start: 0.7080 (tpp) cc_final: 0.6835 (tpp) REVERT: R 97 ARG cc_start: 0.6819 (mtm-85) cc_final: 0.6571 (mtm-85) REVERT: R 113 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8640 (mm-30) REVERT: R 121 HIS cc_start: 0.7780 (OUTLIER) cc_final: 0.7247 (m90) REVERT: R 155 PHE cc_start: 0.8188 (OUTLIER) cc_final: 0.7854 (m-10) REVERT: R 193 ASP cc_start: 0.6250 (p0) cc_final: 0.5821 (p0) REVERT: R 246 MET cc_start: 0.8705 (ptt) cc_final: 0.8477 (ptt) REVERT: R 252 TYR cc_start: 0.7132 (p90) cc_final: 0.6745 (p90) REVERT: R 261 ILE cc_start: 0.8522 (tp) cc_final: 0.8278 (tp) REVERT: R 585 ASP cc_start: 0.7521 (m-30) cc_final: 0.7199 (m-30) REVERT: R 609 GLN cc_start: 0.8642 (tp-100) cc_final: 0.8420 (tp-100) REVERT: R 633 GLN cc_start: 0.7539 (mp10) cc_final: 0.7095 (mt0) REVERT: R 634 ASP cc_start: 0.8567 (t0) cc_final: 0.8282 (t0) REVERT: R 640 GLU cc_start: 0.7620 (tp30) cc_final: 0.7272 (tt0) REVERT: R 656 LYS cc_start: 0.8285 (pptt) cc_final: 0.7884 (pptt) REVERT: R 689 THR cc_start: 0.8441 (OUTLIER) cc_final: 0.8216 (p) REVERT: R 711 TRP cc_start: 0.7770 (t60) cc_final: 0.6071 (t60) REVERT: R 724 TYR cc_start: 0.8645 (t80) cc_final: 0.8244 (t80) REVERT: R 725 ARG cc_start: 0.8303 (tpp-160) cc_final: 0.7712 (tpp-160) REVERT: R 743 LYS cc_start: 0.8325 (mmtm) cc_final: 0.8088 (mmmm) REVERT: R 744 GLU cc_start: 0.8108 (mp0) cc_final: 0.7367 (mp0) REVERT: R 751 LYS cc_start: 0.7509 (mmmt) cc_final: 0.6910 (mmmt) REVERT: S 65 GLN cc_start: 0.8576 (mm110) cc_final: 0.8312 (mm110) REVERT: S 70 GLU cc_start: 0.8715 (tp30) cc_final: 0.8288 (tp30) REVERT: S 145 LYS cc_start: 0.8466 (tppt) cc_final: 0.7775 (tppt) REVERT: S 156 LEU cc_start: 0.7303 (OUTLIER) cc_final: 0.7073 (tp) REVERT: S 157 LYS cc_start: 0.8066 (ttpt) cc_final: 0.7631 (ttpt) REVERT: T 36 ASP cc_start: 0.7751 (t0) cc_final: 0.7512 (t0) REVERT: T 37 GLU cc_start: 0.8234 (tm-30) cc_final: 0.7874 (tm-30) REVERT: T 42 LYS cc_start: 0.7725 (tptp) cc_final: 0.7360 (tppp) REVERT: T 49 VAL cc_start: 0.7861 (m) cc_final: 0.7607 (p) REVERT: T 66 LYS cc_start: 0.7582 (mttt) cc_final: 0.7256 (mttm) REVERT: T 70 MET cc_start: 0.8294 (mtm) cc_final: 0.8020 (mtm) REVERT: T 109 GLU cc_start: 0.7752 (pm20) cc_final: 0.7486 (pm20) REVERT: T 123 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7984 (tt0) REVERT: T 150 GLU cc_start: 0.7889 (tp30) cc_final: 0.7633 (tp30) REVERT: T 168 VAL cc_start: 0.8340 (t) cc_final: 0.8019 (m) REVERT: T 174 LYS cc_start: 0.8259 (mmtp) cc_final: 0.8050 (mmmm) REVERT: T 180 ARG cc_start: 0.7710 (mtp85) cc_final: 0.7370 (mtp85) REVERT: T 209 VAL cc_start: 0.8558 (t) cc_final: 0.8143 (m) REVERT: T 221 GLU cc_start: 0.7915 (pt0) cc_final: 0.7658 (pt0) REVERT: T 225 GLU cc_start: 0.7312 (tp30) cc_final: 0.6962 (tp30) REVERT: T 238 HIS cc_start: 0.8361 (t70) cc_final: 0.7912 (t70) REVERT: T 268 MET cc_start: 0.7672 (tpp) cc_final: 0.7109 (tpp) REVERT: T 269 MET cc_start: 0.7934 (mmm) cc_final: 0.6999 (mtm) REVERT: T 282 GLU cc_start: 0.8078 (tp30) cc_final: 0.7445 (tp30) REVERT: T 302 GLU cc_start: 0.7405 (tt0) cc_final: 0.7044 (tm-30) REVERT: T 303 LEU cc_start: 0.8358 (OUTLIER) cc_final: 0.7905 (tt) REVERT: T 312 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7549 (mp0) REVERT: T 319 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7492 (mt-10) REVERT: T 329 GLU cc_start: 0.7836 (pp20) cc_final: 0.7443 (pp20) REVERT: T 348 ARG cc_start: 0.7639 (mtp-110) cc_final: 0.7030 (mmm-85) REVERT: T 366 ARG cc_start: 0.7752 (mtt-85) cc_final: 0.7395 (mtt-85) REVERT: T 367 LEU cc_start: 0.8720 (mt) cc_final: 0.8363 (mm) REVERT: T 391 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7252 (mt-10) REVERT: T 396 GLU cc_start: 0.7828 (tp30) cc_final: 0.7485 (tp30) REVERT: T 398 SER cc_start: 0.8491 (t) cc_final: 0.8114 (p) REVERT: T 409 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7605 (mt-10) REVERT: T 413 ARG cc_start: 0.8063 (mmm-85) cc_final: 0.7581 (mtp85) REVERT: T 417 GLN cc_start: 0.8645 (mt0) cc_final: 0.8179 (mt0) REVERT: T 431 ARG cc_start: 0.7114 (mtm110) cc_final: 0.6806 (mtm110) REVERT: T 433 GLU cc_start: 0.7201 (tt0) cc_final: 0.6774 (pm20) REVERT: T 440 ASN cc_start: 0.8204 (m110) cc_final: 0.7885 (m110) REVERT: T 441 GLU cc_start: 0.8037 (tt0) cc_final: 0.7458 (tt0) REVERT: T 443 LYS cc_start: 0.8388 (mtmt) cc_final: 0.8021 (mtmt) REVERT: U 34 ASN cc_start: 0.8006 (m-40) cc_final: 0.7647 (m-40) REVERT: U 63 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7976 (m110) REVERT: U 86 MET cc_start: 0.7868 (tpt) cc_final: 0.7628 (tpp) REVERT: U 110 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7897 (mp0) REVERT: U 113 LYS cc_start: 0.8399 (mttp) cc_final: 0.8104 (mttt) REVERT: U 128 LYS cc_start: 0.7886 (ttpt) cc_final: 0.7502 (mttm) REVERT: U 140 VAL cc_start: 0.8052 (t) cc_final: 0.7774 (p) REVERT: U 157 LYS cc_start: 0.8510 (mtpp) cc_final: 0.8252 (mtpp) REVERT: U 161 LYS cc_start: 0.8616 (tmmt) cc_final: 0.7968 (tmtt) REVERT: U 166 GLU cc_start: 0.7694 (tp30) cc_final: 0.7003 (tp30) REVERT: U 189 VAL cc_start: 0.8252 (t) cc_final: 0.8006 (p) REVERT: U 193 ASP cc_start: 0.8295 (t0) cc_final: 0.7729 (p0) REVERT: U 223 GLN cc_start: 0.7645 (tm-30) cc_final: 0.7165 (tm-30) REVERT: U 226 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7073 (mm-30) REVERT: U 233 LYS cc_start: 0.7437 (ptmm) cc_final: 0.7114 (ptmm) REVERT: U 249 SER cc_start: 0.7832 (t) cc_final: 0.7188 (p) REVERT: U 276 LYS cc_start: 0.8468 (ttmm) cc_final: 0.8085 (ttmm) REVERT: U 279 GLU cc_start: 0.7709 (tt0) cc_final: 0.7383 (tt0) REVERT: U 281 LYS cc_start: 0.8859 (tttt) cc_final: 0.8320 (tptp) REVERT: U 285 LYS cc_start: 0.7962 (mtpt) cc_final: 0.7661 (ptpt) REVERT: U 287 GLU cc_start: 0.7511 (tp30) cc_final: 0.7247 (tp30) REVERT: U 288 ILE cc_start: 0.8573 (tt) cc_final: 0.7991 (mt) REVERT: U 311 ARG cc_start: 0.7756 (mmt180) cc_final: 0.7509 (mmt180) REVERT: U 316 GLU cc_start: 0.8333 (tt0) cc_final: 0.7635 (tp30) REVERT: U 357 LYS cc_start: 0.7692 (mppt) cc_final: 0.7266 (mppt) REVERT: U 368 LEU cc_start: 0.8812 (mt) cc_final: 0.8562 (mm) REVERT: U 373 GLN cc_start: 0.8477 (tm-30) cc_final: 0.8001 (tm-30) REVERT: U 407 GLN cc_start: 0.8136 (tm-30) cc_final: 0.7616 (tp40) REVERT: U 416 ASN cc_start: 0.8018 (t0) cc_final: 0.7750 (t0) REVERT: U 417 THR cc_start: 0.8572 (p) cc_final: 0.7709 (t) REVERT: U 419 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7073 (mp0) REVERT: U 438 LYS cc_start: 0.8208 (ttpt) cc_final: 0.7763 (tptp) REVERT: U 439 TYR cc_start: 0.7972 (m-80) cc_final: 0.7726 (m-80) REVERT: V 31 LYS cc_start: 0.8321 (mptt) cc_final: 0.7923 (mtmm) REVERT: V 70 MET cc_start: 0.8272 (mmm) cc_final: 0.7767 (mmm) REVERT: V 93 SER cc_start: 0.8098 (t) cc_final: 0.7381 (m) REVERT: V 119 GLU cc_start: 0.7853 (tp30) cc_final: 0.6965 (tp30) REVERT: V 141 GLU cc_start: 0.7521 (pm20) cc_final: 0.6983 (pm20) REVERT: V 143 GLU cc_start: 0.7578 (tt0) cc_final: 0.7267 (tt0) REVERT: V 179 LEU cc_start: 0.8197 (mp) cc_final: 0.7924 (mt) REVERT: V 190 GLN cc_start: 0.7747 (pp30) cc_final: 0.7436 (pp30) REVERT: V 193 LYS cc_start: 0.8391 (mmmt) cc_final: 0.7849 (mmmt) REVERT: V 203 GLU cc_start: 0.7662 (tt0) cc_final: 0.7158 (tt0) REVERT: V 205 ASN cc_start: 0.8355 (m-40) cc_final: 0.8054 (m-40) REVERT: V 224 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7770 (mt) REVERT: V 227 GLU cc_start: 0.6816 (mm-30) cc_final: 0.6507 (mp0) REVERT: V 251 ASP cc_start: 0.7791 (m-30) cc_final: 0.7243 (m-30) REVERT: V 276 LYS cc_start: 0.8177 (mptt) cc_final: 0.7507 (mptt) REVERT: V 286 GLN cc_start: 0.8082 (mm-40) cc_final: 0.7756 (mm-40) REVERT: V 290 LYS cc_start: 0.8295 (mppt) cc_final: 0.7817 (mttt) REVERT: V 298 GLN cc_start: 0.8048 (tm130) cc_final: 0.7827 (pp30) REVERT: V 325 ASN cc_start: 0.8006 (p0) cc_final: 0.7697 (p0) REVERT: V 342 ARG cc_start: 0.8426 (mtt-85) cc_final: 0.7901 (mpt90) REVERT: V 344 MET cc_start: 0.8109 (mmm) cc_final: 0.7735 (mmm) REVERT: V 367 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8173 (mp) REVERT: V 381 ARG cc_start: 0.8076 (ttt90) cc_final: 0.7769 (ttt-90) REVERT: V 385 GLU cc_start: 0.7866 (tm-30) cc_final: 0.7592 (tm-30) REVERT: V 387 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.7847 (mmm160) REVERT: V 391 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7737 (mt-10) REVERT: V 396 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7214 (tp30) REVERT: V 414 TYR cc_start: 0.8729 (t80) cc_final: 0.8319 (t80) REVERT: V 425 LEU cc_start: 0.8983 (mt) cc_final: 0.8691 (mt) REVERT: V 429 SER cc_start: 0.8446 (t) cc_final: 0.8048 (t) REVERT: V 430 ASN cc_start: 0.8688 (t0) cc_final: 0.8487 (t0) REVERT: V 454 LYS cc_start: 0.8253 (tttt) cc_final: 0.7944 (tttt) REVERT: W 23 HIS cc_start: 0.8109 (m90) cc_final: 0.7701 (m-70) REVERT: W 42 GLU cc_start: 0.7646 (mt-10) cc_final: 0.7259 (tt0) REVERT: W 66 ILE cc_start: 0.8365 (mt) cc_final: 0.8114 (tt) REVERT: W 73 VAL cc_start: 0.8376 (t) cc_final: 0.8013 (m) REVERT: W 105 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7340 (mp0) REVERT: W 115 GLU cc_start: 0.7938 (tp30) cc_final: 0.7498 (tp30) REVERT: W 123 LYS cc_start: 0.8173 (mtmt) cc_final: 0.7647 (mttp) REVERT: W 142 GLU cc_start: 0.7304 (tm-30) cc_final: 0.6974 (tm-30) REVERT: W 170 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7965 (mm-30) REVERT: W 193 ASP cc_start: 0.7689 (t0) cc_final: 0.7442 (t0) REVERT: W 201 LYS cc_start: 0.8595 (tttt) cc_final: 0.8062 (tttp) REVERT: W 222 VAL cc_start: 0.8628 (p) cc_final: 0.8399 (m) REVERT: W 233 LYS cc_start: 0.7698 (tppt) cc_final: 0.7398 (tppt) REVERT: W 261 ASP cc_start: 0.7974 (t0) cc_final: 0.7602 (t0) REVERT: W 265 ILE cc_start: 0.7840 (OUTLIER) cc_final: 0.7622 (mt) REVERT: W 270 ARG cc_start: 0.8211 (mmt-90) cc_final: 0.7723 (mmt90) REVERT: W 273 ILE cc_start: 0.8823 (mt) cc_final: 0.8575 (mt) REVERT: W 274 ASN cc_start: 0.8361 (m-40) cc_final: 0.7970 (m110) REVERT: W 276 LYS cc_start: 0.8042 (tptt) cc_final: 0.7649 (tptp) REVERT: W 279 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7413 (mt-10) REVERT: W 281 LYS cc_start: 0.8547 (ttpp) cc_final: 0.8248 (tttm) REVERT: W 297 GLU cc_start: 0.8414 (mt-10) cc_final: 0.7940 (mt-10) REVERT: W 315 ASP cc_start: 0.7680 (t70) cc_final: 0.7218 (t0) REVERT: W 316 GLU cc_start: 0.7865 (tt0) cc_final: 0.7389 (tp30) REVERT: W 323 MET cc_start: 0.7817 (OUTLIER) cc_final: 0.7227 (mtm) REVERT: W 326 ASN cc_start: 0.7907 (p0) cc_final: 0.7662 (p0) REVERT: W 338 LYS cc_start: 0.8099 (ttpp) cc_final: 0.7884 (ttpt) REVERT: W 378 GLU cc_start: 0.7890 (tt0) cc_final: 0.7641 (tt0) REVERT: W 389 LYS cc_start: 0.8924 (mmtt) cc_final: 0.8534 (mmmt) REVERT: W 407 GLN cc_start: 0.8067 (tp40) cc_final: 0.7386 (tm-30) REVERT: W 424 LYS cc_start: 0.9144 (mmtt) cc_final: 0.8634 (mmmm) REVERT: W 438 LYS cc_start: 0.8367 (mmtm) cc_final: 0.8135 (mmtm) REVERT: W 440 VAL cc_start: 0.8917 (t) cc_final: 0.8676 (p) REVERT: W 449 ASP cc_start: 0.7087 (t0) cc_final: 0.6588 (t70) REVERT: W 451 GLN cc_start: 0.7918 (mm110) cc_final: 0.7476 (mp10) REVERT: X 31 LYS cc_start: 0.8475 (mmmt) cc_final: 0.8001 (mmmt) REVERT: X 45 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7965 (mm-30) REVERT: X 56 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7674 (mt-10) REVERT: X 66 LYS cc_start: 0.8085 (OUTLIER) cc_final: 0.7581 (mttt) REVERT: X 95 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7585 (tm-30) REVERT: X 114 GLU cc_start: 0.8074 (tt0) cc_final: 0.7300 (tt0) REVERT: X 117 LYS cc_start: 0.7781 (ptmt) cc_final: 0.7255 (mtpt) REVERT: X 119 GLU cc_start: 0.7687 (tp30) cc_final: 0.7394 (tm-30) REVERT: X 122 MET cc_start: 0.8101 (tpp) cc_final: 0.7889 (mmm) REVERT: X 125 PHE cc_start: 0.8308 (OUTLIER) cc_final: 0.8071 (t80) REVERT: X 136 THR cc_start: 0.8259 (OUTLIER) cc_final: 0.7946 (m) REVERT: X 153 GLU cc_start: 0.7690 (pp20) cc_final: 0.7307 (pp20) REVERT: X 171 LYS cc_start: 0.8445 (ttpt) cc_final: 0.7910 (tptt) REVERT: X 177 LYS cc_start: 0.8651 (tptp) cc_final: 0.8373 (tptp) REVERT: X 190 GLN cc_start: 0.8769 (tt0) cc_final: 0.8291 (mt0) REVERT: X 201 TYR cc_start: 0.7108 (t80) cc_final: 0.6638 (t80) REVERT: X 210 LYS cc_start: 0.7709 (mtmm) cc_final: 0.6969 (mtmm) REVERT: X 221 GLU cc_start: 0.8217 (mt-10) cc_final: 0.8002 (mp0) REVERT: X 227 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7760 (tp30) REVERT: X 251 ASP cc_start: 0.8187 (m-30) cc_final: 0.7794 (m-30) REVERT: X 258 ARG cc_start: 0.7041 (ptm-80) cc_final: 0.6536 (ptm-80) REVERT: X 269 MET cc_start: 0.7857 (OUTLIER) cc_final: 0.7156 (mmm) REVERT: X 274 LYS cc_start: 0.8314 (ptmt) cc_final: 0.8007 (ptmt) REVERT: X 276 LYS cc_start: 0.8120 (tppp) cc_final: 0.7421 (tppp) REVERT: X 279 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7652 (mt-10) REVERT: X 282 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.6895 (tp30) REVERT: X 311 ASP cc_start: 0.8053 (t0) cc_final: 0.7616 (t0) REVERT: X 312 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7764 (mm-30) REVERT: X 315 MET cc_start: 0.7214 (mtm) cc_final: 0.6927 (mtp) REVERT: X 317 ASP cc_start: 0.7336 (m-30) cc_final: 0.6982 (t0) REVERT: X 319 GLU cc_start: 0.8183 (pm20) cc_final: 0.7535 (pm20) REVERT: X 325 ASN cc_start: 0.8390 (m-40) cc_final: 0.8122 (t0) REVERT: X 348 ARG cc_start: 0.7617 (mtp-110) cc_final: 0.7065 (mtp85) REVERT: X 350 THR cc_start: 0.8138 (t) cc_final: 0.7704 (p) REVERT: X 386 ARG cc_start: 0.7990 (tpp80) cc_final: 0.7445 (mmm-85) REVERT: X 387 ARG cc_start: 0.8668 (mmm160) cc_final: 0.8115 (tpp-160) REVERT: X 391 GLU cc_start: 0.8864 (tt0) cc_final: 0.8348 (tm-30) REVERT: X 394 GLN cc_start: 0.7717 (tp-100) cc_final: 0.7143 (tp-100) REVERT: X 406 MET cc_start: 0.7527 (mmp) cc_final: 0.6786 (mmp) REVERT: X 409 GLU cc_start: 0.8290 (tm-30) cc_final: 0.7695 (tm-30) REVERT: X 432 LYS cc_start: 0.8930 (tmmt) cc_final: 0.8651 (tmmt) REVERT: X 450 LYS cc_start: 0.7970 (mttt) cc_final: 0.7638 (mtpt) REVERT: X 454 LYS cc_start: 0.8332 (mttt) cc_final: 0.7917 (mptt) REVERT: Y 26 ILE cc_start: 0.8880 (mt) cc_final: 0.8370 (pt) REVERT: Y 36 GLN cc_start: 0.8041 (tt0) cc_final: 0.7690 (tt0) REVERT: Y 38 ARG cc_start: 0.7759 (mpt-90) cc_final: 0.6924 (mtt90) REVERT: Y 49 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7393 (mm-40) REVERT: Y 59 LYS cc_start: 0.8285 (mmmt) cc_final: 0.7838 (mmmt) REVERT: Y 86 MET cc_start: 0.7005 (tpp) cc_final: 0.5927 (tpp) REVERT: Y 96 VAL cc_start: 0.8312 (t) cc_final: 0.8076 (p) REVERT: Y 113 LYS cc_start: 0.8058 (mtmt) cc_final: 0.7751 (mtmm) REVERT: Y 115 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7262 (tm-30) REVERT: Y 128 LYS cc_start: 0.7458 (ttmm) cc_final: 0.7214 (ttmm) REVERT: Y 132 GLU cc_start: 0.8201 (tp30) cc_final: 0.7897 (tp30) REVERT: Y 139 GLU cc_start: 0.7011 (tt0) cc_final: 0.6703 (tt0) REVERT: Y 142 GLU cc_start: 0.7334 (tm-30) cc_final: 0.6732 (tm-30) REVERT: Y 153 HIS cc_start: 0.6818 (OUTLIER) cc_final: 0.6584 (t-90) REVERT: Y 165 MET cc_start: 0.7584 (tmm) cc_final: 0.7257 (tmm) REVERT: Y 173 ASN cc_start: 0.8201 (p0) cc_final: 0.6984 (p0) REVERT: Y 174 LYS cc_start: 0.8586 (mmtm) cc_final: 0.8202 (mmtm) REVERT: Y 175 MET cc_start: 0.7759 (tpp) cc_final: 0.7156 (tpp) REVERT: Y 179 LEU cc_start: 0.8953 (mm) cc_final: 0.8047 (mt) REVERT: Y 182 GLU cc_start: 0.8586 (mm-30) cc_final: 0.8359 (tp30) REVERT: Y 198 LYS cc_start: 0.8257 (mttm) cc_final: 0.7905 (mttm) REVERT: Y 208 ARG cc_start: 0.7950 (mtt180) cc_final: 0.7472 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7959 (mmm160) cc_final: 0.7698 (mmm160) REVERT: Y 211 ASP cc_start: 0.8383 (m-30) cc_final: 0.8018 (m-30) REVERT: Y 223 GLN cc_start: 0.7800 (mm-40) cc_final: 0.7449 (mm110) REVERT: Y 226 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7255 (mp0) REVERT: Y 252 GLN cc_start: 0.8239 (mm-40) cc_final: 0.7931 (mt0) REVERT: Y 274 ASN cc_start: 0.8667 (m-40) cc_final: 0.8385 (m-40) REVERT: Y 276 LYS cc_start: 0.8578 (mmmt) cc_final: 0.7918 (mmmm) REVERT: Y 281 LYS cc_start: 0.8484 (tmmt) cc_final: 0.8225 (tmmt) REVERT: Y 282 GLU cc_start: 0.8157 (tm-30) cc_final: 0.7881 (tm-30) REVERT: Y 283 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7225 (mt-10) REVERT: Y 287 GLU cc_start: 0.7691 (pm20) cc_final: 0.7337 (pm20) REVERT: Y 311 ARG cc_start: 0.8064 (tpp-160) cc_final: 0.7861 (tpp-160) REVERT: Y 331 LYS cc_start: 0.8614 (ttmm) cc_final: 0.8334 (ttmm) REVERT: Y 337 TYR cc_start: 0.8093 (p90) cc_final: 0.7808 (p90) REVERT: Y 349 ASP cc_start: 0.8333 (t0) cc_final: 0.8080 (t0) REVERT: Y 376 GLU cc_start: 0.8244 (tp30) cc_final: 0.7792 (tp30) REVERT: Y 378 GLU cc_start: 0.7473 (pm20) cc_final: 0.7052 (pm20) REVERT: Y 389 LYS cc_start: 0.8609 (tppt) cc_final: 0.7975 (tppt) REVERT: Y 404 SER cc_start: 0.8959 (t) cc_final: 0.8685 (m) REVERT: Y 413 ARG cc_start: 0.7761 (tmm-80) cc_final: 0.7346 (ttm170) REVERT: Y 438 LYS cc_start: 0.8291 (ttmt) cc_final: 0.8071 (ttmm) REVERT: Y 444 GLU cc_start: 0.7930 (tp30) cc_final: 0.7487 (tp30) REVERT: Y 446 GLN cc_start: 0.7823 (mt0) cc_final: 0.7468 (mm-40) REVERT: Y 455 GLN cc_start: 0.7748 (pp30) cc_final: 0.5818 (pp30) REVERT: Y 456 ILE cc_start: 0.8809 (OUTLIER) cc_final: 0.8238 (mm) outliers start: 142 outliers final: 90 residues processed: 1098 average time/residue: 0.4991 time to fit residues: 822.0001 Evaluate side-chains 1135 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1026 time to evaluate : 3.660 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1328 MET Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 121 HIS Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 150 TRP Chi-restraints excluded: chain R residue 151 TYR Chi-restraints excluded: chain R residue 155 PHE Chi-restraints excluded: chain R residue 238 MET Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 607 HIS Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 276 LYS Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 304 ILE Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 63 ASN Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 159 TYR Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 265 ILE Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 411 MET Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 136 THR Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 228 GLU Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 282 GLU Chi-restraints excluded: chain X residue 297 ASP Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 427 GLN Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 236 VAL Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 320 ILE Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 405 VAL Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 117 optimal weight: 3.9990 chunk 315 optimal weight: 3.9990 chunk 69 optimal weight: 1.9990 chunk 205 optimal weight: 0.3980 chunk 86 optimal weight: 0.9980 chunk 350 optimal weight: 1.9990 chunk 290 optimal weight: 5.9990 chunk 162 optimal weight: 2.9990 chunk 29 optimal weight: 0.6980 chunk 115 optimal weight: 4.9990 chunk 183 optimal weight: 1.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 121 HIS ** R 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 607 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 272 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN Y 443 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7701 moved from start: 0.3424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 28941 Z= 0.298 Angle : 0.640 11.783 39175 Z= 0.321 Chirality : 0.045 0.173 4610 Planarity : 0.004 0.067 5022 Dihedral : 7.446 166.469 4000 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 12.81 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.95 % Favored : 96.02 % Rotamer: Outliers : 5.30 % Allowed : 25.27 % Favored : 69.43 % 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: -0.05 (0.14), residues: 3618 helix: 0.87 (0.13), residues: 1483 sheet: -0.08 (0.21), residues: 587 loop : -0.84 (0.16), residues: 1548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP Y 280 HIS 0.028 0.001 HIS R 121 PHE 0.025 0.002 PHE R 104 TYR 0.031 0.002 TYR X 414 ARG 0.012 0.001 ARG R 22 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1200 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1035 time to evaluate : 3.373 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: Q 1027 SER cc_start: 0.9099 (m) cc_final: 0.8480 (p) REVERT: Q 1075 TYR cc_start: 0.8158 (t80) cc_final: 0.7809 (t80) REVERT: Q 1077 SER cc_start: 0.8219 (m) cc_final: 0.7717 (p) REVERT: Q 1090 TYR cc_start: 0.7915 (t80) cc_final: 0.7353 (t80) REVERT: Q 1109 LYS cc_start: 0.8127 (mtpp) cc_final: 0.7797 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8583 (t80) cc_final: 0.8207 (t80) REVERT: Q 1128 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8217 (mp) REVERT: Q 1134 GLU cc_start: 0.7848 (tp30) cc_final: 0.7622 (tp30) REVERT: Q 1138 ASN cc_start: 0.7971 (m110) cc_final: 0.7430 (p0) REVERT: Q 1139 GLU cc_start: 0.7712 (tp30) cc_final: 0.7369 (tp30) REVERT: Q 1142 ARG cc_start: 0.7937 (ttm110) cc_final: 0.7586 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8485 (tttp) cc_final: 0.8148 (tttp) REVERT: Q 1168 LYS cc_start: 0.8335 (mtpp) cc_final: 0.7937 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7836 (mp10) cc_final: 0.7492 (mp10) REVERT: Q 1176 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8190 (mt-10) REVERT: Q 1187 MET cc_start: 0.8126 (pmm) cc_final: 0.7783 (pmm) REVERT: Q 1190 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8444 (mt) REVERT: Q 1192 ASN cc_start: 0.7862 (p0) cc_final: 0.7526 (p0) REVERT: Q 1193 VAL cc_start: 0.8656 (m) cc_final: 0.8289 (p) REVERT: Q 1239 ASP cc_start: 0.7255 (t70) cc_final: 0.6908 (t70) REVERT: Q 1241 LEU cc_start: 0.8848 (mm) cc_final: 0.8566 (mm) REVERT: Q 1266 GLU cc_start: 0.7924 (pm20) cc_final: 0.7459 (pm20) REVERT: Q 1331 MET cc_start: 0.7114 (tpp) cc_final: 0.6842 (tpp) REVERT: R 56 HIS cc_start: 0.7400 (m170) cc_final: 0.7000 (m170) REVERT: R 100 PHE cc_start: 0.8031 (m-80) cc_final: 0.7746 (m-80) REVERT: R 113 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8656 (mm-30) REVERT: R 155 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7955 (m-10) REVERT: R 193 ASP cc_start: 0.6279 (p0) cc_final: 0.5800 (p0) REVERT: R 246 MET cc_start: 0.8794 (ptt) cc_final: 0.8581 (ptt) REVERT: R 261 ILE cc_start: 0.8528 (tp) cc_final: 0.8250 (tp) REVERT: R 585 ASP cc_start: 0.7550 (m-30) cc_final: 0.7244 (m-30) REVERT: R 609 GLN cc_start: 0.8700 (tp-100) cc_final: 0.8489 (tp-100) REVERT: R 613 HIS cc_start: 0.7145 (m90) cc_final: 0.6364 (m90) REVERT: R 630 MET cc_start: 0.8746 (mtp) cc_final: 0.8378 (mtm) REVERT: R 633 GLN cc_start: 0.7554 (mp10) cc_final: 0.7093 (mt0) REVERT: R 634 ASP cc_start: 0.8597 (t0) cc_final: 0.8328 (t0) REVERT: R 640 GLU cc_start: 0.7702 (tp30) cc_final: 0.7307 (tt0) REVERT: R 645 ILE cc_start: 0.7687 (tp) cc_final: 0.7410 (pt) REVERT: R 656 LYS cc_start: 0.8315 (pptt) cc_final: 0.7922 (pptt) REVERT: R 724 TYR cc_start: 0.8653 (t80) cc_final: 0.8266 (t80) REVERT: R 725 ARG cc_start: 0.8315 (tpp-160) cc_final: 0.7766 (tpp-160) REVERT: R 744 GLU cc_start: 0.8198 (mp0) cc_final: 0.7611 (mp0) REVERT: R 751 LYS cc_start: 0.7799 (mmmt) cc_final: 0.7086 (mmmt) REVERT: S 65 GLN cc_start: 0.8561 (mm110) cc_final: 0.8322 (mm110) REVERT: S 145 LYS cc_start: 0.8481 (tppt) cc_final: 0.7780 (tppt) REVERT: S 156 LEU cc_start: 0.7307 (OUTLIER) cc_final: 0.7083 (tp) REVERT: S 157 LYS cc_start: 0.8106 (ttpt) cc_final: 0.7673 (ttpt) REVERT: T 37 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7867 (tm-30) REVERT: T 42 LYS cc_start: 0.7743 (tptp) cc_final: 0.7371 (tppp) REVERT: T 49 VAL cc_start: 0.7906 (m) cc_final: 0.7654 (p) REVERT: T 69 LYS cc_start: 0.8817 (mtmm) cc_final: 0.8396 (mtpp) REVERT: T 123 GLU cc_start: 0.8206 (mt-10) cc_final: 0.7976 (tt0) REVERT: T 150 GLU cc_start: 0.7854 (tp30) cc_final: 0.7606 (tp30) REVERT: T 174 LYS cc_start: 0.8259 (mmtp) cc_final: 0.8019 (mmmm) REVERT: T 180 ARG cc_start: 0.7691 (mtp85) cc_final: 0.7315 (mtp85) REVERT: T 209 VAL cc_start: 0.8605 (t) cc_final: 0.8163 (m) REVERT: T 221 GLU cc_start: 0.7934 (pt0) cc_final: 0.7690 (pt0) REVERT: T 225 GLU cc_start: 0.7365 (tp30) cc_final: 0.6977 (tp30) REVERT: T 268 MET cc_start: 0.7713 (tpp) cc_final: 0.7004 (mpp) REVERT: T 282 GLU cc_start: 0.8097 (tp30) cc_final: 0.7510 (tp30) REVERT: T 303 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.7734 (tt) REVERT: T 312 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7590 (mp0) REVERT: T 319 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7544 (mt-10) REVERT: T 329 GLU cc_start: 0.7859 (pp20) cc_final: 0.7447 (pp20) REVERT: T 348 ARG cc_start: 0.7767 (mtp-110) cc_final: 0.7124 (mmm-85) REVERT: T 366 ARG cc_start: 0.7740 (mtt-85) cc_final: 0.7456 (mtt-85) REVERT: T 367 LEU cc_start: 0.8743 (mt) cc_final: 0.8474 (mp) REVERT: T 391 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7301 (mt-10) REVERT: T 396 GLU cc_start: 0.7846 (tp30) cc_final: 0.7586 (tp30) REVERT: T 409 GLU cc_start: 0.8226 (mm-30) cc_final: 0.8001 (mm-30) REVERT: T 413 ARG cc_start: 0.8139 (mmm-85) cc_final: 0.7627 (mtp85) REVERT: T 417 GLN cc_start: 0.8678 (mt0) cc_final: 0.8251 (mt0) REVERT: T 433 GLU cc_start: 0.7241 (tt0) cc_final: 0.6862 (pm20) REVERT: T 440 ASN cc_start: 0.8166 (m110) cc_final: 0.7838 (m110) REVERT: T 441 GLU cc_start: 0.8054 (tt0) cc_final: 0.7501 (tt0) REVERT: T 443 LYS cc_start: 0.8446 (mtmt) cc_final: 0.8058 (mtmt) REVERT: U 86 MET cc_start: 0.7862 (tpt) cc_final: 0.7614 (ttm) REVERT: U 110 GLU cc_start: 0.8403 (mt-10) cc_final: 0.7958 (mp0) REVERT: U 113 LYS cc_start: 0.8418 (mttp) cc_final: 0.8165 (mttp) REVERT: U 128 LYS cc_start: 0.7948 (ttpt) cc_final: 0.7532 (mttm) REVERT: U 139 GLU cc_start: 0.8254 (tt0) cc_final: 0.7799 (tm-30) REVERT: U 140 VAL cc_start: 0.8031 (t) cc_final: 0.7362 (p) REVERT: U 157 LYS cc_start: 0.8506 (mtpp) cc_final: 0.8233 (mtpp) REVERT: U 161 LYS cc_start: 0.8598 (tmmt) cc_final: 0.8327 (tttm) REVERT: U 166 GLU cc_start: 0.7707 (tp30) cc_final: 0.6928 (tp30) REVERT: U 189 VAL cc_start: 0.8251 (t) cc_final: 0.7994 (p) REVERT: U 193 ASP cc_start: 0.8276 (t0) cc_final: 0.7691 (p0) REVERT: U 223 GLN cc_start: 0.7655 (tm-30) cc_final: 0.7232 (tm-30) REVERT: U 226 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7119 (mm-30) REVERT: U 233 LYS cc_start: 0.7431 (ptmm) cc_final: 0.7076 (ptmm) REVERT: U 249 SER cc_start: 0.7873 (t) cc_final: 0.7274 (p) REVERT: U 276 LYS cc_start: 0.8504 (ttmm) cc_final: 0.8111 (ttmm) REVERT: U 279 GLU cc_start: 0.7694 (tt0) cc_final: 0.7384 (tt0) REVERT: U 281 LYS cc_start: 0.8863 (tttt) cc_final: 0.8323 (tptp) REVERT: U 285 LYS cc_start: 0.7970 (mtpt) cc_final: 0.7682 (ptpt) REVERT: U 287 GLU cc_start: 0.7463 (tp30) cc_final: 0.7179 (tp30) REVERT: U 288 ILE cc_start: 0.8575 (tt) cc_final: 0.7996 (mt) REVERT: U 310 ASN cc_start: 0.8205 (t0) cc_final: 0.8003 (m110) REVERT: U 311 ARG cc_start: 0.7713 (mmt180) cc_final: 0.7490 (mmt180) REVERT: U 316 GLU cc_start: 0.8324 (tt0) cc_final: 0.7578 (tp30) REVERT: U 357 LYS cc_start: 0.7701 (mppt) cc_final: 0.7257 (mppt) REVERT: U 368 LEU cc_start: 0.8824 (mt) cc_final: 0.8575 (mm) REVERT: U 373 GLN cc_start: 0.8465 (OUTLIER) cc_final: 0.7974 (tm-30) REVERT: U 374 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7792 (tt0) REVERT: U 407 GLN cc_start: 0.8064 (tm-30) cc_final: 0.7375 (tp40) REVERT: U 416 ASN cc_start: 0.8079 (t0) cc_final: 0.7821 (t0) REVERT: U 417 THR cc_start: 0.8579 (p) cc_final: 0.7562 (t) REVERT: U 419 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7070 (mp0) REVERT: U 438 LYS cc_start: 0.8224 (ttpt) cc_final: 0.7778 (tptp) REVERT: U 439 TYR cc_start: 0.8008 (m-80) cc_final: 0.7703 (m-80) REVERT: V 31 LYS cc_start: 0.8365 (mptt) cc_final: 0.7972 (mtmm) REVERT: V 70 MET cc_start: 0.8171 (mmm) cc_final: 0.7787 (mmm) REVERT: V 75 ILE cc_start: 0.8248 (pt) cc_final: 0.7946 (mp) REVERT: V 93 SER cc_start: 0.8072 (OUTLIER) cc_final: 0.7442 (p) REVERT: V 119 GLU cc_start: 0.7911 (tp30) cc_final: 0.7038 (tp30) REVERT: V 141 GLU cc_start: 0.7493 (pm20) cc_final: 0.6948 (pm20) REVERT: V 143 GLU cc_start: 0.7500 (tt0) cc_final: 0.7207 (tt0) REVERT: V 179 LEU cc_start: 0.8215 (mp) cc_final: 0.7894 (mt) REVERT: V 190 GLN cc_start: 0.7823 (pp30) cc_final: 0.7523 (pp30) REVERT: V 193 LYS cc_start: 0.8437 (mmmt) cc_final: 0.7861 (mmmt) REVERT: V 205 ASN cc_start: 0.8387 (m-40) cc_final: 0.8141 (m-40) REVERT: V 224 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7792 (mt) REVERT: V 227 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6553 (mp0) REVERT: V 251 ASP cc_start: 0.7741 (m-30) cc_final: 0.7262 (m-30) REVERT: V 258 ARG cc_start: 0.7718 (tpt170) cc_final: 0.7196 (ttt180) REVERT: V 276 LYS cc_start: 0.8185 (mptt) cc_final: 0.7885 (tptt) REVERT: V 286 GLN cc_start: 0.8105 (mm-40) cc_final: 0.7749 (mm-40) REVERT: V 290 LYS cc_start: 0.8290 (mppt) cc_final: 0.7725 (mttm) REVERT: V 296 ILE cc_start: 0.7836 (mt) cc_final: 0.7537 (pt) REVERT: V 298 GLN cc_start: 0.8154 (tm130) cc_final: 0.7830 (pp30) REVERT: V 325 ASN cc_start: 0.7976 (p0) cc_final: 0.7642 (p0) REVERT: V 342 ARG cc_start: 0.8419 (mtt-85) cc_final: 0.7872 (mpt90) REVERT: V 344 MET cc_start: 0.8100 (mmm) cc_final: 0.7612 (mmm) REVERT: V 367 LEU cc_start: 0.8451 (OUTLIER) cc_final: 0.8203 (mp) REVERT: V 381 ARG cc_start: 0.8115 (ttt90) cc_final: 0.7812 (ttt-90) REVERT: V 385 GLU cc_start: 0.7854 (tm-30) cc_final: 0.7590 (tm-30) REVERT: V 387 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7859 (mmm160) REVERT: V 391 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7698 (mt-10) REVERT: V 396 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7349 (tp30) REVERT: V 406 MET cc_start: 0.7943 (ttm) cc_final: 0.7431 (ttm) REVERT: V 414 TYR cc_start: 0.8791 (t80) cc_final: 0.8284 (t80) REVERT: V 425 LEU cc_start: 0.8961 (mt) cc_final: 0.8528 (mt) REVERT: V 429 SER cc_start: 0.8469 (t) cc_final: 0.7968 (p) REVERT: V 430 ASN cc_start: 0.8803 (t0) cc_final: 0.8563 (t0) REVERT: V 443 LYS cc_start: 0.8460 (mtpt) cc_final: 0.7964 (mtpt) REVERT: V 454 LYS cc_start: 0.8259 (tttt) cc_final: 0.7961 (tttt) REVERT: W 23 HIS cc_start: 0.8115 (m90) cc_final: 0.7701 (m-70) REVERT: W 66 ILE cc_start: 0.8394 (mt) cc_final: 0.8058 (tt) REVERT: W 73 VAL cc_start: 0.8412 (t) cc_final: 0.8044 (m) REVERT: W 95 ASP cc_start: 0.7929 (m-30) cc_final: 0.7698 (m-30) REVERT: W 105 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7294 (mp0) REVERT: W 115 GLU cc_start: 0.7892 (tp30) cc_final: 0.7685 (tp30) REVERT: W 123 LYS cc_start: 0.8243 (mtmt) cc_final: 0.7837 (mttp) REVERT: W 154 LYS cc_start: 0.8123 (mttp) cc_final: 0.7734 (mttp) REVERT: W 157 LYS cc_start: 0.8230 (mttt) cc_final: 0.7392 (mttp) REVERT: W 170 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7853 (mm-30) REVERT: W 196 SER cc_start: 0.8213 (p) cc_final: 0.7889 (p) REVERT: W 201 LYS cc_start: 0.8571 (tttt) cc_final: 0.7957 (tttp) REVERT: W 222 VAL cc_start: 0.8658 (p) cc_final: 0.8415 (m) REVERT: W 233 LYS cc_start: 0.7709 (tppt) cc_final: 0.7409 (tppt) REVERT: W 261 ASP cc_start: 0.7968 (t0) cc_final: 0.7571 (t0) REVERT: W 273 ILE cc_start: 0.8834 (mt) cc_final: 0.8556 (mt) REVERT: W 274 ASN cc_start: 0.8379 (m-40) cc_final: 0.7975 (m110) REVERT: W 276 LYS cc_start: 0.7968 (tptt) cc_final: 0.7589 (tptp) REVERT: W 279 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7397 (mt-10) REVERT: W 281 LYS cc_start: 0.8582 (ttpp) cc_final: 0.8297 (tttm) REVERT: W 294 PHE cc_start: 0.8313 (t80) cc_final: 0.8082 (t80) REVERT: W 297 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8020 (mt-10) REVERT: W 315 ASP cc_start: 0.7737 (t70) cc_final: 0.7260 (t0) REVERT: W 316 GLU cc_start: 0.7923 (tt0) cc_final: 0.7422 (tp30) REVERT: W 323 MET cc_start: 0.7832 (OUTLIER) cc_final: 0.7264 (mtm) REVERT: W 326 ASN cc_start: 0.7929 (p0) cc_final: 0.7696 (p0) REVERT: W 338 LYS cc_start: 0.8086 (ttpp) cc_final: 0.7833 (ttpt) REVERT: W 378 GLU cc_start: 0.7931 (tt0) cc_final: 0.7689 (tt0) REVERT: W 389 LYS cc_start: 0.8927 (mmtt) cc_final: 0.8537 (mmmt) REVERT: W 407 GLN cc_start: 0.8031 (tp40) cc_final: 0.7397 (tm-30) REVERT: W 424 LYS cc_start: 0.9160 (mmtt) cc_final: 0.8611 (mmmt) REVERT: W 438 LYS cc_start: 0.8380 (mmtm) cc_final: 0.8090 (mmtm) REVERT: W 440 VAL cc_start: 0.8932 (t) cc_final: 0.8711 (p) REVERT: W 442 GLU cc_start: 0.8368 (mm-30) cc_final: 0.8024 (mm-30) REVERT: W 449 ASP cc_start: 0.7246 (t0) cc_final: 0.6760 (t70) REVERT: W 451 GLN cc_start: 0.7961 (mm110) cc_final: 0.7520 (mp10) REVERT: X 31 LYS cc_start: 0.8518 (mmmt) cc_final: 0.8033 (mmmt) REVERT: X 56 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7686 (mt-10) REVERT: X 66 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7708 (mttt) REVERT: X 95 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7601 (tm-30) REVERT: X 114 GLU cc_start: 0.8108 (tt0) cc_final: 0.7296 (tt0) REVERT: X 117 LYS cc_start: 0.7884 (ptmt) cc_final: 0.7324 (mtpt) REVERT: X 119 GLU cc_start: 0.7722 (tp30) cc_final: 0.7411 (tm-30) REVERT: X 122 MET cc_start: 0.8108 (tpp) cc_final: 0.7904 (mmm) REVERT: X 125 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.8114 (t80) REVERT: X 150 GLU cc_start: 0.6752 (OUTLIER) cc_final: 0.6443 (tm-30) REVERT: X 153 GLU cc_start: 0.7681 (pp20) cc_final: 0.7471 (pp20) REVERT: X 171 LYS cc_start: 0.8472 (ttpt) cc_final: 0.7922 (tptt) REVERT: X 177 LYS cc_start: 0.8645 (tptp) cc_final: 0.8370 (tptp) REVERT: X 201 TYR cc_start: 0.7210 (t80) cc_final: 0.6881 (t80) REVERT: X 210 LYS cc_start: 0.7726 (mtmm) cc_final: 0.7264 (mtmm) REVERT: X 221 GLU cc_start: 0.8258 (mt-10) cc_final: 0.8044 (mp0) REVERT: X 227 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7653 (tp30) REVERT: X 240 LYS cc_start: 0.7571 (mptt) cc_final: 0.6612 (mptt) REVERT: X 251 ASP cc_start: 0.8221 (m-30) cc_final: 0.7857 (m-30) REVERT: X 258 ARG cc_start: 0.7000 (ptm-80) cc_final: 0.6496 (ptm-80) REVERT: X 269 MET cc_start: 0.7870 (OUTLIER) cc_final: 0.7219 (mmm) REVERT: X 274 LYS cc_start: 0.8338 (ptmt) cc_final: 0.8012 (ptmt) REVERT: X 276 LYS cc_start: 0.8115 (tppp) cc_final: 0.7433 (tppp) REVERT: X 279 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7693 (mt-10) REVERT: X 282 GLU cc_start: 0.7711 (tm-30) cc_final: 0.6980 (tp30) REVERT: X 311 ASP cc_start: 0.8080 (t0) cc_final: 0.7632 (t0) REVERT: X 312 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7893 (mm-30) REVERT: X 315 MET cc_start: 0.7313 (mtm) cc_final: 0.7046 (mtp) REVERT: X 319 GLU cc_start: 0.8146 (pm20) cc_final: 0.7691 (pm20) REVERT: X 325 ASN cc_start: 0.8460 (m-40) cc_final: 0.8222 (t0) REVERT: X 348 ARG cc_start: 0.7671 (mtp-110) cc_final: 0.7095 (mtp85) REVERT: X 350 THR cc_start: 0.8124 (t) cc_final: 0.7671 (p) REVERT: X 386 ARG cc_start: 0.8009 (tpp80) cc_final: 0.7469 (mmm-85) REVERT: X 387 ARG cc_start: 0.8661 (mmm160) cc_final: 0.8015 (tpp80) REVERT: X 391 GLU cc_start: 0.8856 (tt0) cc_final: 0.8345 (tm-30) REVERT: X 394 GLN cc_start: 0.7727 (tp-100) cc_final: 0.7252 (tp-100) REVERT: X 406 MET cc_start: 0.7408 (mmp) cc_final: 0.6546 (mmp) REVERT: X 409 GLU cc_start: 0.8285 (tm-30) cc_final: 0.7697 (tm-30) REVERT: X 432 LYS cc_start: 0.8935 (tmmt) cc_final: 0.8625 (tmmt) REVERT: X 454 LYS cc_start: 0.8346 (mttt) cc_final: 0.7945 (mptt) REVERT: Y 26 ILE cc_start: 0.8951 (mt) cc_final: 0.8384 (pt) REVERT: Y 36 GLN cc_start: 0.8016 (tt0) cc_final: 0.7737 (tt0) REVERT: Y 38 ARG cc_start: 0.7830 (mpt-90) cc_final: 0.7486 (mtt90) REVERT: Y 49 GLN cc_start: 0.7955 (mm-40) cc_final: 0.7524 (mm-40) REVERT: Y 86 MET cc_start: 0.7014 (tpp) cc_final: 0.5725 (tpp) REVERT: Y 96 VAL cc_start: 0.8338 (t) cc_final: 0.8096 (p) REVERT: Y 113 LYS cc_start: 0.8118 (mtmt) cc_final: 0.7735 (mtmm) REVERT: Y 115 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7176 (tm-30) REVERT: Y 128 LYS cc_start: 0.7499 (ttmm) cc_final: 0.7277 (ttmm) REVERT: Y 132 GLU cc_start: 0.8217 (tp30) cc_final: 0.7946 (tp30) REVERT: Y 142 GLU cc_start: 0.7386 (tm-30) cc_final: 0.6778 (tm-30) REVERT: Y 153 HIS cc_start: 0.6934 (OUTLIER) cc_final: 0.6667 (t-90) REVERT: Y 165 MET cc_start: 0.7535 (tmm) cc_final: 0.6820 (tmm) REVERT: Y 173 ASN cc_start: 0.8284 (p0) cc_final: 0.7062 (p0) REVERT: Y 174 LYS cc_start: 0.8595 (mmtm) cc_final: 0.8228 (mmtm) REVERT: Y 175 MET cc_start: 0.7751 (tpp) cc_final: 0.7118 (tpp) REVERT: Y 179 LEU cc_start: 0.8937 (mm) cc_final: 0.8050 (mt) REVERT: Y 182 GLU cc_start: 0.8598 (mm-30) cc_final: 0.7574 (tp30) REVERT: Y 198 LYS cc_start: 0.8311 (mttm) cc_final: 0.7953 (mttm) REVERT: Y 208 ARG cc_start: 0.7947 (mtt180) cc_final: 0.7493 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7959 (mmm160) cc_final: 0.7678 (mmm160) REVERT: Y 211 ASP cc_start: 0.8410 (m-30) cc_final: 0.8006 (m-30) REVERT: Y 223 GLN cc_start: 0.7853 (mm-40) cc_final: 0.7481 (mm110) REVERT: Y 274 ASN cc_start: 0.8671 (m-40) cc_final: 0.8436 (m-40) REVERT: Y 276 LYS cc_start: 0.8535 (mmmt) cc_final: 0.7955 (mmmm) REVERT: Y 281 LYS cc_start: 0.8458 (tmmt) cc_final: 0.8231 (tmmt) REVERT: Y 282 GLU cc_start: 0.8290 (tm-30) cc_final: 0.7997 (tm-30) REVERT: Y 283 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7439 (mt-10) REVERT: Y 337 TYR cc_start: 0.8071 (p90) cc_final: 0.7793 (p90) REVERT: Y 349 ASP cc_start: 0.8338 (t0) cc_final: 0.8048 (t0) REVERT: Y 376 GLU cc_start: 0.8236 (tp30) cc_final: 0.7765 (tp30) REVERT: Y 378 GLU cc_start: 0.7430 (pm20) cc_final: 0.6937 (pm20) REVERT: Y 389 LYS cc_start: 0.8624 (tppt) cc_final: 0.8208 (ttmm) REVERT: Y 404 SER cc_start: 0.8961 (t) cc_final: 0.8700 (m) REVERT: Y 438 LYS cc_start: 0.8290 (ttmt) cc_final: 0.8077 (ttmm) REVERT: Y 444 GLU cc_start: 0.7976 (tp30) cc_final: 0.7567 (tp30) REVERT: Y 446 GLN cc_start: 0.7842 (mt0) cc_final: 0.7417 (mm-40) REVERT: Y 455 GLN cc_start: 0.7699 (pp30) cc_final: 0.5835 (pp30) REVERT: Y 456 ILE cc_start: 0.8821 (OUTLIER) cc_final: 0.8242 (mm) outliers start: 165 outliers final: 110 residues processed: 1119 average time/residue: 0.4754 time to fit residues: 793.9455 Evaluate side-chains 1169 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 1041 time to evaluate : 3.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1001 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1292 ASP Chi-restraints excluded: chain Q residue 1305 ASP Chi-restraints excluded: chain Q residue 1309 VAL Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 44 PHE Chi-restraints excluded: chain R residue 48 LYS Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 150 TRP Chi-restraints excluded: chain R residue 155 PHE Chi-restraints excluded: chain R residue 164 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 238 MET Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 99 LYS Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 178 THR Chi-restraints excluded: chain T residue 179 LEU Chi-restraints excluded: chain T residue 205 ASN 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 256 ASN Chi-restraints excluded: chain T residue 276 LYS Chi-restraints excluded: chain T residue 290 LYS Chi-restraints excluded: chain T residue 303 LEU Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 352 ASP Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 373 GLN Chi-restraints excluded: chain U residue 374 GLU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 168 VAL Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 418 LEU Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 124 SER Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 277 VAL Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 411 MET Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 150 GLU Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 345 THR Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 395 VAL Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain X residue 463 LEU Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 320 ILE Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 454 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 337 optimal weight: 0.0570 chunk 39 optimal weight: 20.0000 chunk 199 optimal weight: 4.9990 chunk 255 optimal weight: 0.9980 chunk 198 optimal weight: 0.9980 chunk 294 optimal weight: 4.9990 chunk 195 optimal weight: 0.3980 chunk 348 optimal weight: 0.8980 chunk 218 optimal weight: 1.9990 chunk 212 optimal weight: 0.5980 chunk 161 optimal weight: 3.9990 overall best weight: 0.5898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1254 GLN R 121 HIS R 144 GLN ** R 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 605 ASN R 607 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7674 moved from start: 0.3527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 28941 Z= 0.193 Angle : 0.619 12.177 39175 Z= 0.304 Chirality : 0.044 0.183 4610 Planarity : 0.004 0.065 5022 Dihedral : 7.195 162.967 4000 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 12.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.68 % Favored : 96.30 % Rotamer: Outliers : 4.40 % Allowed : 26.49 % Favored : 69.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.06 (0.14), residues: 3618 helix: 0.97 (0.14), residues: 1488 sheet: -0.06 (0.21), residues: 594 loop : -0.77 (0.16), residues: 1536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Y 280 HIS 0.006 0.001 HIS R 121 PHE 0.024 0.001 PHE R 104 TYR 0.026 0.001 TYR R 34 ARG 0.011 0.001 ARG X 180 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1207 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 1070 time to evaluate : 3.270 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 1027 SER cc_start: 0.9105 (m) cc_final: 0.8468 (p) REVERT: Q 1075 TYR cc_start: 0.8138 (t80) cc_final: 0.7765 (t80) REVERT: Q 1077 SER cc_start: 0.8174 (m) cc_final: 0.7666 (p) REVERT: Q 1090 TYR cc_start: 0.7910 (t80) cc_final: 0.7358 (t80) REVERT: Q 1092 ASP cc_start: 0.7815 (m-30) cc_final: 0.7577 (m-30) REVERT: Q 1109 LYS cc_start: 0.8113 (mtpp) cc_final: 0.7779 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8569 (t80) cc_final: 0.8147 (t80) REVERT: Q 1128 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8286 (mp) REVERT: Q 1134 GLU cc_start: 0.7846 (tp30) cc_final: 0.7616 (tp30) REVERT: Q 1139 GLU cc_start: 0.7697 (tp30) cc_final: 0.7366 (tp30) REVERT: Q 1142 ARG cc_start: 0.7928 (ttm110) cc_final: 0.7652 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8428 (tttp) cc_final: 0.8128 (tttp) REVERT: Q 1168 LYS cc_start: 0.8332 (mtpp) cc_final: 0.7723 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7820 (mp10) cc_final: 0.7496 (mp10) REVERT: Q 1173 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7317 (mp0) REVERT: Q 1176 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8085 (mt-10) REVERT: Q 1187 MET cc_start: 0.8118 (pmm) cc_final: 0.7774 (pmm) REVERT: Q 1190 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8392 (mt) REVERT: Q 1192 ASN cc_start: 0.7864 (p0) cc_final: 0.7484 (p0) REVERT: Q 1193 VAL cc_start: 0.8646 (m) cc_final: 0.8272 (p) REVERT: Q 1241 LEU cc_start: 0.8845 (mm) cc_final: 0.8634 (mm) REVERT: Q 1266 GLU cc_start: 0.7803 (pm20) cc_final: 0.7372 (pm20) REVERT: Q 1331 MET cc_start: 0.7094 (tpp) cc_final: 0.6812 (tpp) REVERT: Q 1337 TYR cc_start: 0.7862 (OUTLIER) cc_final: 0.7303 (m-80) REVERT: R 113 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8410 (mt-10) REVERT: R 193 ASP cc_start: 0.6312 (p0) cc_final: 0.5786 (p0) REVERT: R 246 MET cc_start: 0.8763 (ptt) cc_final: 0.8523 (ptt) REVERT: R 261 ILE cc_start: 0.8520 (tp) cc_final: 0.8272 (tp) REVERT: R 585 ASP cc_start: 0.7491 (m-30) cc_final: 0.7183 (m-30) REVERT: R 609 GLN cc_start: 0.8636 (tp-100) cc_final: 0.8408 (tp-100) REVERT: R 630 MET cc_start: 0.8737 (mtp) cc_final: 0.8400 (mtm) REVERT: R 633 GLN cc_start: 0.7502 (mp10) cc_final: 0.7062 (mt0) REVERT: R 634 ASP cc_start: 0.8564 (t0) cc_final: 0.8295 (t0) REVERT: R 640 GLU cc_start: 0.7698 (tp30) cc_final: 0.7341 (tt0) REVERT: R 645 ILE cc_start: 0.7699 (tp) cc_final: 0.7438 (pt) REVERT: R 656 LYS cc_start: 0.8274 (pptt) cc_final: 0.7875 (pptt) REVERT: R 687 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8372 (mt-10) REVERT: R 724 TYR cc_start: 0.8649 (t80) cc_final: 0.8259 (t80) REVERT: R 725 ARG cc_start: 0.8310 (tpp-160) cc_final: 0.7737 (tpp-160) REVERT: R 744 GLU cc_start: 0.8172 (mp0) cc_final: 0.7431 (mp0) REVERT: R 751 LYS cc_start: 0.7726 (mmmt) cc_final: 0.7080 (mmmt) REVERT: S 65 GLN cc_start: 0.8560 (mm110) cc_final: 0.8337 (mm110) REVERT: S 70 GLU cc_start: 0.8594 (tp30) cc_final: 0.8075 (tp30) REVERT: S 145 LYS cc_start: 0.8485 (tppt) cc_final: 0.7775 (tppt) REVERT: S 156 LEU cc_start: 0.7249 (OUTLIER) cc_final: 0.7019 (tp) REVERT: S 157 LYS cc_start: 0.8093 (ttpt) cc_final: 0.7650 (ttpt) REVERT: T 37 GLU cc_start: 0.8212 (tm-30) cc_final: 0.7842 (tm-30) REVERT: T 42 LYS cc_start: 0.7745 (tptp) cc_final: 0.7375 (tppp) REVERT: T 49 VAL cc_start: 0.7873 (m) cc_final: 0.7602 (p) REVERT: T 66 LYS cc_start: 0.7587 (mttt) cc_final: 0.7267 (mttm) REVERT: T 69 LYS cc_start: 0.8751 (mtmm) cc_final: 0.8310 (mtpp) REVERT: T 123 GLU cc_start: 0.8234 (mt-10) cc_final: 0.8023 (tt0) REVERT: T 174 LYS cc_start: 0.8255 (mmtp) cc_final: 0.8014 (mmmm) REVERT: T 190 GLN cc_start: 0.8235 (mt0) cc_final: 0.7887 (mt0) REVERT: T 209 VAL cc_start: 0.8551 (t) cc_final: 0.8126 (m) REVERT: T 221 GLU cc_start: 0.7884 (pt0) cc_final: 0.7655 (pt0) REVERT: T 225 GLU cc_start: 0.7375 (tp30) cc_final: 0.6940 (tp30) REVERT: T 238 HIS cc_start: 0.8399 (t70) cc_final: 0.7977 (t70) REVERT: T 268 MET cc_start: 0.7564 (tpp) cc_final: 0.6971 (mpp) REVERT: T 282 GLU cc_start: 0.8078 (tp30) cc_final: 0.7517 (tp30) REVERT: T 312 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7591 (mp0) REVERT: T 319 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7500 (mt-10) REVERT: T 323 TYR cc_start: 0.8206 (t80) cc_final: 0.7938 (t80) REVERT: T 329 GLU cc_start: 0.7853 (pp20) cc_final: 0.7477 (pp20) REVERT: T 348 ARG cc_start: 0.7649 (mtp-110) cc_final: 0.7026 (mmm-85) REVERT: T 366 ARG cc_start: 0.7754 (mtt-85) cc_final: 0.7515 (mtt-85) REVERT: T 367 LEU cc_start: 0.8730 (mt) cc_final: 0.8463 (mp) REVERT: T 376 ASP cc_start: 0.7347 (p0) cc_final: 0.6906 (p0) REVERT: T 391 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7256 (mt-10) REVERT: T 396 GLU cc_start: 0.7837 (tp30) cc_final: 0.7560 (tp30) REVERT: T 409 GLU cc_start: 0.8236 (mm-30) cc_final: 0.8008 (mm-30) REVERT: T 413 ARG cc_start: 0.8103 (mmm-85) cc_final: 0.7638 (mtp85) REVERT: T 417 GLN cc_start: 0.8640 (mt0) cc_final: 0.8205 (mt0) REVERT: T 440 ASN cc_start: 0.8174 (m110) cc_final: 0.7872 (m110) REVERT: T 441 GLU cc_start: 0.7998 (tt0) cc_final: 0.7420 (tt0) REVERT: T 443 LYS cc_start: 0.8409 (mtmt) cc_final: 0.8041 (mtmt) REVERT: U 34 ASN cc_start: 0.7977 (m-40) cc_final: 0.7572 (m-40) REVERT: U 86 MET cc_start: 0.7864 (tpt) cc_final: 0.7637 (tpp) REVERT: U 110 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7946 (mp0) REVERT: U 113 LYS cc_start: 0.8402 (mttp) cc_final: 0.8091 (mttt) REVERT: U 123 LYS cc_start: 0.8190 (mttt) cc_final: 0.7982 (mttp) REVERT: U 128 LYS cc_start: 0.7923 (ttpt) cc_final: 0.7592 (ttmm) REVERT: U 139 GLU cc_start: 0.8188 (tt0) cc_final: 0.7721 (tt0) REVERT: U 140 VAL cc_start: 0.8042 (t) cc_final: 0.7810 (p) REVERT: U 157 LYS cc_start: 0.8479 (mtpp) cc_final: 0.8222 (mtpp) REVERT: U 161 LYS cc_start: 0.8604 (tmmt) cc_final: 0.7976 (tmtt) REVERT: U 166 GLU cc_start: 0.7685 (tp30) cc_final: 0.6869 (tp30) REVERT: U 193 ASP cc_start: 0.8249 (t0) cc_final: 0.7717 (p0) REVERT: U 223 GLN cc_start: 0.7632 (tm-30) cc_final: 0.7217 (tm-30) REVERT: U 226 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7107 (mm-30) REVERT: U 233 LYS cc_start: 0.7455 (ptmm) cc_final: 0.7155 (ptmm) REVERT: U 235 VAL cc_start: 0.8295 (t) cc_final: 0.7867 (m) REVERT: U 249 SER cc_start: 0.7877 (t) cc_final: 0.7273 (p) REVERT: U 279 GLU cc_start: 0.7699 (tt0) cc_final: 0.7363 (tt0) REVERT: U 287 GLU cc_start: 0.7459 (tp30) cc_final: 0.7187 (tp30) REVERT: U 288 ILE cc_start: 0.8511 (tt) cc_final: 0.7993 (mt) REVERT: U 297 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7475 (mm-30) REVERT: U 311 ARG cc_start: 0.7715 (mmt180) cc_final: 0.7483 (mmt180) REVERT: U 316 GLU cc_start: 0.8310 (tt0) cc_final: 0.7563 (tp30) REVERT: U 368 LEU cc_start: 0.8805 (mt) cc_final: 0.8563 (mm) REVERT: U 373 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.7935 (tm-30) REVERT: U 374 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7669 (tt0) REVERT: U 407 GLN cc_start: 0.8088 (tm-30) cc_final: 0.7478 (tp40) REVERT: U 416 ASN cc_start: 0.8090 (t0) cc_final: 0.7832 (t0) REVERT: U 417 THR cc_start: 0.8559 (p) cc_final: 0.7553 (t) REVERT: U 419 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7059 (mp0) REVERT: U 439 TYR cc_start: 0.8012 (m-80) cc_final: 0.7642 (m-80) REVERT: V 31 LYS cc_start: 0.8312 (mptt) cc_final: 0.7956 (mtmm) REVERT: V 70 MET cc_start: 0.8130 (mmm) cc_final: 0.7804 (mmm) REVERT: V 75 ILE cc_start: 0.8277 (pt) cc_final: 0.7930 (mp) REVERT: V 119 GLU cc_start: 0.7860 (tp30) cc_final: 0.6971 (tp30) REVERT: V 141 GLU cc_start: 0.7476 (pm20) cc_final: 0.6897 (pm20) REVERT: V 143 GLU cc_start: 0.7480 (tt0) cc_final: 0.7172 (tt0) REVERT: V 146 GLU cc_start: 0.7667 (tm-30) cc_final: 0.7012 (tm-30) REVERT: V 179 LEU cc_start: 0.8200 (mp) cc_final: 0.7897 (mt) REVERT: V 180 ARG cc_start: 0.7911 (ttp80) cc_final: 0.7449 (ttm-80) REVERT: V 203 GLU cc_start: 0.7658 (tt0) cc_final: 0.7166 (tt0) REVERT: V 205 ASN cc_start: 0.8331 (m-40) cc_final: 0.8050 (m-40) REVERT: V 224 LEU cc_start: 0.8097 (OUTLIER) cc_final: 0.7849 (mt) REVERT: V 251 ASP cc_start: 0.7710 (m-30) cc_final: 0.7212 (m-30) REVERT: V 276 LYS cc_start: 0.8178 (mptt) cc_final: 0.7856 (tptt) REVERT: V 286 GLN cc_start: 0.8087 (mm-40) cc_final: 0.7744 (mm-40) REVERT: V 290 LYS cc_start: 0.8292 (mppt) cc_final: 0.7725 (mttm) REVERT: V 296 ILE cc_start: 0.7805 (mt) cc_final: 0.7546 (pt) REVERT: V 298 GLN cc_start: 0.8139 (tm130) cc_final: 0.7818 (pp30) REVERT: V 342 ARG cc_start: 0.8439 (mtt-85) cc_final: 0.7853 (mpt90) REVERT: V 344 MET cc_start: 0.8102 (mmm) cc_final: 0.7656 (mmm) REVERT: V 367 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8155 (mp) REVERT: V 381 ARG cc_start: 0.8110 (ttt90) cc_final: 0.7810 (ttt-90) REVERT: V 385 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7595 (tm-30) REVERT: V 387 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.7758 (mmm160) REVERT: V 391 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7645 (mt-10) REVERT: V 396 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7535 (tp30) REVERT: V 414 TYR cc_start: 0.8769 (t80) cc_final: 0.8271 (t80) REVERT: V 425 LEU cc_start: 0.8932 (mt) cc_final: 0.8618 (mt) REVERT: V 429 SER cc_start: 0.8520 (t) cc_final: 0.8126 (p) REVERT: V 430 ASN cc_start: 0.8811 (t0) cc_final: 0.8538 (t0) REVERT: V 431 ARG cc_start: 0.7947 (mtm-85) cc_final: 0.7350 (mtm110) REVERT: V 432 LYS cc_start: 0.8457 (ptmt) cc_final: 0.8044 (ptmt) REVERT: V 454 LYS cc_start: 0.8259 (tttt) cc_final: 0.7960 (tttt) REVERT: W 23 HIS cc_start: 0.8103 (m90) cc_final: 0.7683 (m-70) REVERT: W 42 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7265 (tt0) REVERT: W 66 ILE cc_start: 0.8327 (mt) cc_final: 0.8054 (tt) REVERT: W 73 VAL cc_start: 0.8387 (t) cc_final: 0.8005 (m) REVERT: W 90 GLN cc_start: 0.8715 (mm110) cc_final: 0.8474 (mm110) REVERT: W 95 ASP cc_start: 0.7891 (m-30) cc_final: 0.7658 (m-30) REVERT: W 109 LEU cc_start: 0.8174 (mt) cc_final: 0.7942 (mt) REVERT: W 115 GLU cc_start: 0.8002 (tp30) cc_final: 0.7775 (tp30) REVERT: W 123 LYS cc_start: 0.8227 (mtmt) cc_final: 0.7815 (mtmm) REVERT: W 154 LYS cc_start: 0.8112 (mttp) cc_final: 0.7732 (mttp) REVERT: W 157 LYS cc_start: 0.8168 (mttt) cc_final: 0.7322 (mttp) REVERT: W 170 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7855 (mm-30) REVERT: W 173 ASN cc_start: 0.7486 (t0) cc_final: 0.6870 (t0) REVERT: W 194 LYS cc_start: 0.8697 (mtpt) cc_final: 0.8201 (mtpp) REVERT: W 201 LYS cc_start: 0.8577 (tttt) cc_final: 0.8168 (ttmt) REVERT: W 222 VAL cc_start: 0.8622 (p) cc_final: 0.8369 (m) REVERT: W 233 LYS cc_start: 0.7708 (tppt) cc_final: 0.7423 (tppt) REVERT: W 261 ASP cc_start: 0.7965 (t0) cc_final: 0.7553 (t0) REVERT: W 273 ILE cc_start: 0.8814 (mt) cc_final: 0.8554 (mt) REVERT: W 274 ASN cc_start: 0.8378 (m-40) cc_final: 0.7929 (m-40) REVERT: W 276 LYS cc_start: 0.8001 (tptt) cc_final: 0.7632 (tptm) REVERT: W 279 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7405 (mt-10) REVERT: W 281 LYS cc_start: 0.8576 (ttpp) cc_final: 0.8372 (ttpp) REVERT: W 294 PHE cc_start: 0.8288 (t80) cc_final: 0.8024 (t80) REVERT: W 297 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8062 (mt-10) REVERT: W 300 MET cc_start: 0.8159 (mmm) cc_final: 0.7105 (mmm) REVERT: W 303 ILE cc_start: 0.8203 (tp) cc_final: 0.7972 (tt) REVERT: W 315 ASP cc_start: 0.7745 (t70) cc_final: 0.7225 (t0) REVERT: W 316 GLU cc_start: 0.7936 (tt0) cc_final: 0.7424 (tp30) REVERT: W 323 MET cc_start: 0.7799 (OUTLIER) cc_final: 0.7185 (mtm) REVERT: W 326 ASN cc_start: 0.7904 (p0) cc_final: 0.7668 (p0) REVERT: W 378 GLU cc_start: 0.7925 (tt0) cc_final: 0.7672 (tt0) REVERT: W 407 GLN cc_start: 0.8046 (tp40) cc_final: 0.7420 (tm-30) REVERT: W 413 ARG cc_start: 0.8138 (ptm160) cc_final: 0.7907 (ptm160) REVERT: W 440 VAL cc_start: 0.8919 (t) cc_final: 0.8673 (p) REVERT: X 37 GLU cc_start: 0.8144 (pp20) cc_final: 0.7859 (pp20) REVERT: X 56 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7670 (mt-10) REVERT: X 66 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7729 (mttt) REVERT: X 95 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7616 (tm-30) REVERT: X 114 GLU cc_start: 0.8099 (tt0) cc_final: 0.7293 (tt0) REVERT: X 117 LYS cc_start: 0.7796 (ptmt) cc_final: 0.7404 (mtpt) REVERT: X 119 GLU cc_start: 0.7708 (tp30) cc_final: 0.7384 (tm-30) REVERT: X 122 MET cc_start: 0.8056 (tpp) cc_final: 0.7848 (mmm) REVERT: X 125 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.8125 (t80) REVERT: X 150 GLU cc_start: 0.6612 (OUTLIER) cc_final: 0.6310 (tm-30) REVERT: X 153 GLU cc_start: 0.7707 (pp20) cc_final: 0.7487 (pp20) REVERT: X 156 LEU cc_start: 0.8174 (OUTLIER) cc_final: 0.7922 (mm) REVERT: X 171 LYS cc_start: 0.8452 (ttpt) cc_final: 0.7917 (tptt) REVERT: X 177 LYS cc_start: 0.8651 (tptp) cc_final: 0.8392 (tptp) REVERT: X 201 TYR cc_start: 0.7204 (t80) cc_final: 0.6923 (t80) REVERT: X 210 LYS cc_start: 0.7760 (mtmm) cc_final: 0.7389 (mtmm) REVERT: X 221 GLU cc_start: 0.8231 (mt-10) cc_final: 0.8012 (mp0) REVERT: X 227 GLU cc_start: 0.8028 (tm-30) cc_final: 0.7567 (tp30) REVERT: X 251 ASP cc_start: 0.8266 (m-30) cc_final: 0.7935 (m-30) REVERT: X 258 ARG cc_start: 0.6961 (ptm-80) cc_final: 0.6438 (ptm-80) REVERT: X 269 MET cc_start: 0.7885 (OUTLIER) cc_final: 0.7209 (mmm) REVERT: X 274 LYS cc_start: 0.8325 (ptmt) cc_final: 0.8006 (ptmt) REVERT: X 276 LYS cc_start: 0.8133 (tppp) cc_final: 0.7444 (tppp) REVERT: X 279 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7691 (mt-10) REVERT: X 282 GLU cc_start: 0.7664 (tm-30) cc_final: 0.6925 (tp30) REVERT: X 311 ASP cc_start: 0.8012 (t0) cc_final: 0.7764 (t0) REVERT: X 312 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7745 (mm-30) REVERT: X 325 ASN cc_start: 0.8428 (m-40) cc_final: 0.8187 (t0) REVERT: X 340 SER cc_start: 0.8476 (t) cc_final: 0.8185 (p) REVERT: X 348 ARG cc_start: 0.7606 (mtp-110) cc_final: 0.6998 (mtp85) REVERT: X 350 THR cc_start: 0.8138 (t) cc_final: 0.7694 (p) REVERT: X 386 ARG cc_start: 0.7957 (tpp80) cc_final: 0.7426 (mmm-85) REVERT: X 387 ARG cc_start: 0.8628 (mmm160) cc_final: 0.8267 (tpt90) REVERT: X 391 GLU cc_start: 0.8830 (tt0) cc_final: 0.8341 (tm-30) REVERT: X 394 GLN cc_start: 0.7694 (tp-100) cc_final: 0.7227 (tp-100) REVERT: X 409 GLU cc_start: 0.8279 (tm-30) cc_final: 0.7671 (tm-30) REVERT: X 432 LYS cc_start: 0.8939 (tmmt) cc_final: 0.8637 (tmmt) REVERT: X 454 LYS cc_start: 0.8329 (mttt) cc_final: 0.7944 (mptt) REVERT: Y 36 GLN cc_start: 0.8040 (tt0) cc_final: 0.7755 (tt0) REVERT: Y 38 ARG cc_start: 0.7842 (mpt-90) cc_final: 0.7026 (mtt90) REVERT: Y 49 GLN cc_start: 0.7871 (mm-40) cc_final: 0.7410 (mm-40) REVERT: Y 60 MET cc_start: 0.8352 (ttm) cc_final: 0.8094 (mtp) REVERT: Y 86 MET cc_start: 0.7007 (tpp) cc_final: 0.6034 (tpp) REVERT: Y 96 VAL cc_start: 0.8323 (t) cc_final: 0.8091 (p) REVERT: Y 113 LYS cc_start: 0.8175 (mtmt) cc_final: 0.7706 (mtmm) REVERT: Y 115 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7363 (tm-30) REVERT: Y 132 GLU cc_start: 0.8176 (tp30) cc_final: 0.7961 (mm-30) REVERT: Y 153 HIS cc_start: 0.6890 (OUTLIER) cc_final: 0.6632 (t-90) REVERT: Y 165 MET cc_start: 0.7588 (tmm) cc_final: 0.6875 (tmm) REVERT: Y 173 ASN cc_start: 0.8261 (p0) cc_final: 0.7031 (p0) REVERT: Y 174 LYS cc_start: 0.8583 (mmtm) cc_final: 0.8188 (mmtm) REVERT: Y 175 MET cc_start: 0.7745 (tpp) cc_final: 0.7124 (tpp) REVERT: Y 179 LEU cc_start: 0.8931 (mm) cc_final: 0.8018 (mt) REVERT: Y 182 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8307 (tp30) REVERT: Y 198 LYS cc_start: 0.8331 (mttm) cc_final: 0.7967 (mttm) REVERT: Y 208 ARG cc_start: 0.7934 (mtt180) cc_final: 0.7490 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7969 (mmm160) cc_final: 0.7699 (mmm160) REVERT: Y 211 ASP cc_start: 0.8389 (m-30) cc_final: 0.8025 (m-30) REVERT: Y 223 GLN cc_start: 0.7852 (mm-40) cc_final: 0.7518 (mm110) REVERT: Y 226 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7223 (mp0) REVERT: Y 252 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7969 (mt0) REVERT: Y 274 ASN cc_start: 0.8615 (m-40) cc_final: 0.8399 (m-40) REVERT: Y 276 LYS cc_start: 0.8531 (mmmt) cc_final: 0.7932 (mmmm) REVERT: Y 281 LYS cc_start: 0.8449 (tmmt) cc_final: 0.8202 (tmmt) REVERT: Y 282 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7968 (tm-30) REVERT: Y 283 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7358 (mt-10) REVERT: Y 287 GLU cc_start: 0.7579 (pm20) cc_final: 0.7312 (pm20) REVERT: Y 331 LYS cc_start: 0.8636 (ttmm) cc_final: 0.8352 (ttmm) REVERT: Y 337 TYR cc_start: 0.8071 (p90) cc_final: 0.7792 (p90) REVERT: Y 349 ASP cc_start: 0.8310 (t0) cc_final: 0.8006 (t0) REVERT: Y 376 GLU cc_start: 0.8193 (tp30) cc_final: 0.7736 (tp30) REVERT: Y 378 GLU cc_start: 0.7379 (pm20) cc_final: 0.6887 (pm20) REVERT: Y 389 LYS cc_start: 0.8587 (tppt) cc_final: 0.7902 (tppt) REVERT: Y 404 SER cc_start: 0.8946 (t) cc_final: 0.8705 (m) REVERT: Y 438 LYS cc_start: 0.8316 (ttmt) cc_final: 0.8093 (ttmm) REVERT: Y 443 ASN cc_start: 0.7415 (m-40) cc_final: 0.7139 (m110) REVERT: Y 444 GLU cc_start: 0.7891 (tp30) cc_final: 0.7487 (tp30) REVERT: Y 446 GLN cc_start: 0.7832 (mt0) cc_final: 0.7474 (mm-40) REVERT: Y 455 GLN cc_start: 0.7721 (pp30) cc_final: 0.5866 (pp30) REVERT: Y 456 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8201 (mm) outliers start: 137 outliers final: 99 residues processed: 1136 average time/residue: 0.4758 time to fit residues: 807.2900 Evaluate side-chains 1167 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 1050 time to evaluate : 3.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1001 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1292 ASP Chi-restraints excluded: chain Q residue 1305 ASP Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 44 PHE Chi-restraints excluded: chain R residue 137 THR Chi-restraints excluded: chain R residue 150 TRP Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 264 ILE Chi-restraints excluded: chain R residue 273 ASN Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 623 GLU Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain R residue 747 LEU Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 276 LYS Chi-restraints excluded: chain T residue 304 ILE Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 29 LEU Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 101 ILE Chi-restraints excluded: chain U residue 132 GLU Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 373 GLN Chi-restraints excluded: chain U residue 374 GLU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 366 THR Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 411 MET Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 150 GLU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 279 GLU Chi-restraints excluded: chain X residue 297 ASP Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 397 SER Chi-restraints excluded: chain X residue 430 ASN Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 168 ILE Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 320 ILE Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 215 optimal weight: 1.9990 chunk 139 optimal weight: 0.7980 chunk 208 optimal weight: 3.9990 chunk 105 optimal weight: 0.1980 chunk 68 optimal weight: 0.9990 chunk 67 optimal weight: 0.9980 chunk 221 optimal weight: 0.0870 chunk 237 optimal weight: 2.9990 chunk 172 optimal weight: 0.6980 chunk 32 optimal weight: 30.0000 chunk 274 optimal weight: 5.9990 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q1138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1254 GLN R 121 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 272 GLN V 325 ASN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 124 ASN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN ** X 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7670 moved from start: 0.3640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 28941 Z= 0.193 Angle : 0.627 11.989 39175 Z= 0.308 Chirality : 0.044 0.182 4610 Planarity : 0.004 0.066 5022 Dihedral : 7.062 162.393 4000 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.87 % Favored : 96.10 % Rotamer: Outliers : 4.43 % Allowed : 27.01 % Favored : 68.56 % 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: 0.08 (0.14), residues: 3618 helix: 0.98 (0.14), residues: 1490 sheet: -0.08 (0.21), residues: 598 loop : -0.75 (0.16), residues: 1530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Y 280 HIS 0.008 0.001 HIS X 165 PHE 0.021 0.001 PHE Y 254 TYR 0.020 0.001 TYR X 414 ARG 0.009 0.001 ARG R 22 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1203 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1065 time to evaluate : 3.323 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 1027 SER cc_start: 0.9095 (m) cc_final: 0.8492 (p) REVERT: Q 1031 PHE cc_start: 0.8416 (p90) cc_final: 0.8118 (p90) REVERT: Q 1075 TYR cc_start: 0.8144 (t80) cc_final: 0.7781 (t80) REVERT: Q 1077 SER cc_start: 0.8181 (m) cc_final: 0.7674 (p) REVERT: Q 1090 TYR cc_start: 0.7900 (t80) cc_final: 0.7382 (t80) REVERT: Q 1092 ASP cc_start: 0.7819 (m-30) cc_final: 0.7587 (m-30) REVERT: Q 1109 LYS cc_start: 0.8114 (mtpp) cc_final: 0.7773 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8567 (t80) cc_final: 0.8147 (t80) REVERT: Q 1128 LEU cc_start: 0.8506 (OUTLIER) cc_final: 0.8176 (mp) REVERT: Q 1134 GLU cc_start: 0.7856 (tp30) cc_final: 0.7628 (tp30) REVERT: Q 1139 GLU cc_start: 0.7666 (tp30) cc_final: 0.7271 (tp30) REVERT: Q 1142 ARG cc_start: 0.7946 (ttm110) cc_final: 0.7679 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8434 (tttp) cc_final: 0.8141 (tttp) REVERT: Q 1168 LYS cc_start: 0.8323 (mtpp) cc_final: 0.8033 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7816 (mp10) cc_final: 0.7530 (mp10) REVERT: Q 1173 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7314 (mp0) REVERT: Q 1176 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8135 (mt-10) REVERT: Q 1187 MET cc_start: 0.8103 (pmm) cc_final: 0.7751 (pmm) REVERT: Q 1190 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8376 (mt) REVERT: Q 1192 ASN cc_start: 0.7855 (p0) cc_final: 0.7471 (p0) REVERT: Q 1193 VAL cc_start: 0.8670 (m) cc_final: 0.8260 (p) REVERT: Q 1241 LEU cc_start: 0.8826 (mm) cc_final: 0.8575 (mm) REVERT: Q 1266 GLU cc_start: 0.7748 (pm20) cc_final: 0.7353 (pm20) REVERT: Q 1331 MET cc_start: 0.7108 (tpp) cc_final: 0.6798 (tpp) REVERT: R 56 HIS cc_start: 0.7530 (m170) cc_final: 0.7132 (m170) REVERT: R 93 ARG cc_start: 0.7569 (ttp80) cc_final: 0.7124 (ttm170) REVERT: R 113 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8427 (mt-10) REVERT: R 193 ASP cc_start: 0.6194 (p0) cc_final: 0.5780 (p0) REVERT: R 211 ARG cc_start: 0.6664 (ppt170) cc_final: 0.6379 (ptt-90) REVERT: R 246 MET cc_start: 0.8791 (ptt) cc_final: 0.8574 (ptt) REVERT: R 257 TYR cc_start: 0.8395 (t80) cc_final: 0.8102 (t80) REVERT: R 261 ILE cc_start: 0.8510 (tp) cc_final: 0.8256 (tp) REVERT: R 585 ASP cc_start: 0.7489 (m-30) cc_final: 0.7183 (m-30) REVERT: R 609 GLN cc_start: 0.8620 (tp-100) cc_final: 0.8397 (tp-100) REVERT: R 613 HIS cc_start: 0.7117 (m90) cc_final: 0.6304 (m90) REVERT: R 630 MET cc_start: 0.8723 (mtp) cc_final: 0.8410 (mtm) REVERT: R 633 GLN cc_start: 0.7480 (mp10) cc_final: 0.7041 (mt0) REVERT: R 634 ASP cc_start: 0.8555 (t0) cc_final: 0.8279 (t0) REVERT: R 640 GLU cc_start: 0.7694 (tp30) cc_final: 0.7330 (tt0) REVERT: R 656 LYS cc_start: 0.8285 (pptt) cc_final: 0.7877 (pptt) REVERT: R 687 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8265 (mt-10) REVERT: R 689 THR cc_start: 0.8413 (OUTLIER) cc_final: 0.8075 (p) REVERT: R 724 TYR cc_start: 0.8638 (t80) cc_final: 0.8251 (t80) REVERT: R 725 ARG cc_start: 0.8310 (tpp-160) cc_final: 0.7729 (tpp-160) REVERT: R 744 GLU cc_start: 0.8166 (mp0) cc_final: 0.7423 (mp0) REVERT: R 747 LEU cc_start: 0.7692 (OUTLIER) cc_final: 0.7333 (tp) REVERT: R 751 LYS cc_start: 0.7690 (mmmt) cc_final: 0.7075 (mmmt) REVERT: S 65 GLN cc_start: 0.8580 (mm110) cc_final: 0.8369 (mm110) REVERT: S 70 GLU cc_start: 0.8605 (tp30) cc_final: 0.7903 (tp30) REVERT: S 114 LYS cc_start: 0.8407 (mtmm) cc_final: 0.7359 (mtmm) REVERT: S 145 LYS cc_start: 0.8487 (tppt) cc_final: 0.7797 (tppt) REVERT: S 156 LEU cc_start: 0.7253 (OUTLIER) cc_final: 0.7034 (tp) REVERT: S 157 LYS cc_start: 0.8115 (ttpt) cc_final: 0.7665 (ttpt) REVERT: T 37 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7838 (tm-30) REVERT: T 42 LYS cc_start: 0.7739 (tptp) cc_final: 0.7369 (tppp) REVERT: T 49 VAL cc_start: 0.7873 (m) cc_final: 0.7598 (p) REVERT: T 56 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7734 (mm-30) REVERT: T 66 LYS cc_start: 0.7575 (mttt) cc_final: 0.7345 (mttm) REVERT: T 69 LYS cc_start: 0.8750 (mtmm) cc_final: 0.8314 (mtpp) REVERT: T 123 GLU cc_start: 0.8237 (mt-10) cc_final: 0.8024 (tt0) REVERT: T 174 LYS cc_start: 0.8249 (mmtp) cc_final: 0.8031 (mmmm) REVERT: T 190 GLN cc_start: 0.8225 (mt0) cc_final: 0.7890 (mt0) REVERT: T 209 VAL cc_start: 0.8566 (t) cc_final: 0.8117 (m) REVERT: T 221 GLU cc_start: 0.7867 (pt0) cc_final: 0.7653 (pt0) REVERT: T 225 GLU cc_start: 0.7460 (tp30) cc_final: 0.6944 (tp30) REVERT: T 238 HIS cc_start: 0.8404 (t70) cc_final: 0.7920 (t70) REVERT: T 268 MET cc_start: 0.7349 (tpp) cc_final: 0.6867 (mpp) REVERT: T 282 GLU cc_start: 0.8085 (tp30) cc_final: 0.7457 (tp30) REVERT: T 312 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7577 (mp0) REVERT: T 323 TYR cc_start: 0.8190 (t80) cc_final: 0.7965 (t80) REVERT: T 329 GLU cc_start: 0.7839 (pp20) cc_final: 0.7483 (pp20) REVERT: T 348 ARG cc_start: 0.7626 (mtp-110) cc_final: 0.7002 (mmm-85) REVERT: T 366 ARG cc_start: 0.7744 (mtt-85) cc_final: 0.7515 (mtt-85) REVERT: T 367 LEU cc_start: 0.8707 (mt) cc_final: 0.8432 (mp) REVERT: T 371 ARG cc_start: 0.7200 (mtm180) cc_final: 0.6574 (mtm180) REVERT: T 376 ASP cc_start: 0.7257 (p0) cc_final: 0.6980 (p0) REVERT: T 391 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7227 (mt-10) REVERT: T 396 GLU cc_start: 0.7790 (tp30) cc_final: 0.7497 (tp30) REVERT: T 409 GLU cc_start: 0.8241 (mm-30) cc_final: 0.8008 (mm-30) REVERT: T 413 ARG cc_start: 0.8099 (mmm-85) cc_final: 0.7642 (mtp85) REVERT: T 417 GLN cc_start: 0.8641 (mt0) cc_final: 0.8051 (mt0) REVERT: T 431 ARG cc_start: 0.7599 (mtm-85) cc_final: 0.6965 (mtm110) REVERT: T 433 GLU cc_start: 0.6814 (pm20) cc_final: 0.6227 (pm20) REVERT: T 440 ASN cc_start: 0.8181 (m110) cc_final: 0.7884 (m110) REVERT: T 441 GLU cc_start: 0.7995 (tt0) cc_final: 0.7396 (tt0) REVERT: T 443 LYS cc_start: 0.8407 (mtmt) cc_final: 0.8038 (mtmt) REVERT: T 457 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7418 (mt-10) REVERT: U 34 ASN cc_start: 0.8119 (m-40) cc_final: 0.7714 (m-40) REVERT: U 86 MET cc_start: 0.7876 (tpt) cc_final: 0.7647 (tpp) REVERT: U 110 GLU cc_start: 0.8347 (mt-10) cc_final: 0.7948 (mp0) REVERT: U 113 LYS cc_start: 0.8365 (mttp) cc_final: 0.8088 (mttt) REVERT: U 123 LYS cc_start: 0.8174 (mttt) cc_final: 0.7832 (mttp) REVERT: U 128 LYS cc_start: 0.7931 (ttpt) cc_final: 0.7621 (ttmm) REVERT: U 139 GLU cc_start: 0.8177 (tt0) cc_final: 0.7724 (tt0) REVERT: U 140 VAL cc_start: 0.8039 (t) cc_final: 0.7837 (p) REVERT: U 157 LYS cc_start: 0.8468 (mtpp) cc_final: 0.8220 (mtpp) REVERT: U 161 LYS cc_start: 0.8600 (tmmt) cc_final: 0.8357 (tttm) REVERT: U 166 GLU cc_start: 0.7689 (tp30) cc_final: 0.6878 (tp30) REVERT: U 193 ASP cc_start: 0.8245 (t0) cc_final: 0.7742 (p0) REVERT: U 223 GLN cc_start: 0.7725 (tm-30) cc_final: 0.7285 (tm-30) REVERT: U 226 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7161 (mm-30) REVERT: U 233 LYS cc_start: 0.7455 (ptmm) cc_final: 0.7152 (ptmm) REVERT: U 235 VAL cc_start: 0.8296 (t) cc_final: 0.7885 (m) REVERT: U 249 SER cc_start: 0.7838 (t) cc_final: 0.7253 (p) REVERT: U 279 GLU cc_start: 0.7685 (tt0) cc_final: 0.7348 (tt0) REVERT: U 287 GLU cc_start: 0.7459 (tp30) cc_final: 0.7110 (tm-30) REVERT: U 288 ILE cc_start: 0.8525 (tt) cc_final: 0.8022 (tt) REVERT: U 297 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7401 (mm-30) REVERT: U 316 GLU cc_start: 0.8300 (tt0) cc_final: 0.7551 (tp30) REVERT: U 368 LEU cc_start: 0.8801 (mt) cc_final: 0.8576 (mm) REVERT: U 373 GLN cc_start: 0.8430 (OUTLIER) cc_final: 0.7919 (tm-30) REVERT: U 374 GLU cc_start: 0.8157 (OUTLIER) cc_final: 0.7653 (tt0) REVERT: U 407 GLN cc_start: 0.8086 (tm-30) cc_final: 0.7486 (tp40) REVERT: U 416 ASN cc_start: 0.8063 (t0) cc_final: 0.7828 (t0) REVERT: U 417 THR cc_start: 0.8569 (p) cc_final: 0.8025 (t) REVERT: U 419 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7130 (mm-30) REVERT: U 439 TYR cc_start: 0.8018 (m-80) cc_final: 0.7650 (m-80) REVERT: V 70 MET cc_start: 0.8099 (mmm) cc_final: 0.7813 (mmm) REVERT: V 75 ILE cc_start: 0.8268 (pt) cc_final: 0.7917 (mp) REVERT: V 119 GLU cc_start: 0.7819 (tp30) cc_final: 0.6942 (tp30) REVERT: V 143 GLU cc_start: 0.7466 (tt0) cc_final: 0.7140 (tt0) REVERT: V 179 LEU cc_start: 0.8174 (mp) cc_final: 0.7874 (mt) REVERT: V 203 GLU cc_start: 0.7670 (tt0) cc_final: 0.7113 (tt0) REVERT: V 205 ASN cc_start: 0.8324 (m-40) cc_final: 0.7799 (m110) REVERT: V 214 ARG cc_start: 0.8183 (mtt-85) cc_final: 0.7827 (mmm-85) REVERT: V 224 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7798 (mt) REVERT: V 251 ASP cc_start: 0.7722 (m-30) cc_final: 0.7220 (m-30) REVERT: V 276 LYS cc_start: 0.8179 (mptt) cc_final: 0.7866 (tptt) REVERT: V 286 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7734 (mm-40) REVERT: V 290 LYS cc_start: 0.8294 (mppt) cc_final: 0.7730 (mttm) REVERT: V 296 ILE cc_start: 0.7797 (mt) cc_final: 0.7545 (pt) REVERT: V 298 GLN cc_start: 0.8125 (tm130) cc_final: 0.7805 (pp30) REVERT: V 342 ARG cc_start: 0.8446 (mtt-85) cc_final: 0.7864 (mpt90) REVERT: V 344 MET cc_start: 0.8085 (mmm) cc_final: 0.7638 (mmm) REVERT: V 363 LEU cc_start: 0.8450 (tp) cc_final: 0.8205 (tp) REVERT: V 367 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.8116 (mp) REVERT: V 381 ARG cc_start: 0.8121 (ttt90) cc_final: 0.7788 (ttt-90) REVERT: V 385 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7587 (tm-30) REVERT: V 387 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7841 (mmm160) REVERT: V 391 GLU cc_start: 0.8251 (mt-10) cc_final: 0.7658 (mt-10) REVERT: V 396 GLU cc_start: 0.7801 (tm-30) cc_final: 0.7558 (tp30) REVERT: V 414 TYR cc_start: 0.8776 (t80) cc_final: 0.8323 (t80) REVERT: V 425 LEU cc_start: 0.8918 (mt) cc_final: 0.8490 (mt) REVERT: V 429 SER cc_start: 0.8505 (t) cc_final: 0.7941 (p) REVERT: V 430 ASN cc_start: 0.8838 (t0) cc_final: 0.8545 (t0) REVERT: V 432 LYS cc_start: 0.8450 (ptmt) cc_final: 0.8022 (ptmt) REVERT: V 454 LYS cc_start: 0.8255 (tttt) cc_final: 0.7962 (tttt) REVERT: W 23 HIS cc_start: 0.8103 (m90) cc_final: 0.7898 (m90) REVERT: W 42 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7340 (tt0) REVERT: W 66 ILE cc_start: 0.8334 (mt) cc_final: 0.8056 (tt) REVERT: W 73 VAL cc_start: 0.8375 (t) cc_final: 0.8000 (m) REVERT: W 90 GLN cc_start: 0.8725 (mm110) cc_final: 0.8492 (mm110) REVERT: W 95 ASP cc_start: 0.7883 (m-30) cc_final: 0.7661 (m-30) REVERT: W 105 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7316 (mp0) REVERT: W 109 LEU cc_start: 0.8189 (mt) cc_final: 0.7951 (mt) REVERT: W 115 GLU cc_start: 0.8014 (tp30) cc_final: 0.7808 (tp30) REVERT: W 123 LYS cc_start: 0.8214 (mtmt) cc_final: 0.7707 (mttp) REVERT: W 157 LYS cc_start: 0.8174 (mttt) cc_final: 0.7321 (mttp) REVERT: W 170 GLU cc_start: 0.8421 (mm-30) cc_final: 0.7884 (mm-30) REVERT: W 194 LYS cc_start: 0.8674 (mtpt) cc_final: 0.8122 (mtpp) REVERT: W 201 LYS cc_start: 0.8581 (tttt) cc_final: 0.8161 (ttmt) REVERT: W 222 VAL cc_start: 0.8609 (p) cc_final: 0.8357 (m) REVERT: W 233 LYS cc_start: 0.7713 (tppt) cc_final: 0.7399 (tppt) REVERT: W 261 ASP cc_start: 0.7955 (t0) cc_final: 0.7532 (t0) REVERT: W 273 ILE cc_start: 0.8799 (mt) cc_final: 0.8548 (mt) REVERT: W 274 ASN cc_start: 0.8368 (m-40) cc_final: 0.7920 (m-40) REVERT: W 276 LYS cc_start: 0.8037 (tptt) cc_final: 0.7666 (tptm) REVERT: W 279 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7417 (mt-10) REVERT: W 281 LYS cc_start: 0.8574 (ttpp) cc_final: 0.8369 (ttpp) REVERT: W 297 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7841 (mt-10) REVERT: W 298 VAL cc_start: 0.8694 (OUTLIER) cc_final: 0.8183 (t) REVERT: W 303 ILE cc_start: 0.8210 (tp) cc_final: 0.7982 (tt) REVERT: W 315 ASP cc_start: 0.7746 (t70) cc_final: 0.7211 (t0) REVERT: W 316 GLU cc_start: 0.7935 (tt0) cc_final: 0.7430 (tp30) REVERT: W 327 ARG cc_start: 0.7484 (mmm160) cc_final: 0.7124 (mmt180) REVERT: W 338 LYS cc_start: 0.8050 (ttpp) cc_final: 0.7830 (ttmm) REVERT: W 407 GLN cc_start: 0.8019 (tp40) cc_final: 0.7392 (tm-30) REVERT: W 413 ARG cc_start: 0.8159 (ptm160) cc_final: 0.7939 (ptm160) REVERT: W 440 VAL cc_start: 0.8905 (t) cc_final: 0.8672 (p) REVERT: W 442 GLU cc_start: 0.8336 (mm-30) cc_final: 0.8027 (mm-30) REVERT: X 31 LYS cc_start: 0.8503 (mmmt) cc_final: 0.8028 (mmmt) REVERT: X 37 GLU cc_start: 0.8138 (pp20) cc_final: 0.7848 (pp20) REVERT: X 56 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7670 (mt-10) REVERT: X 114 GLU cc_start: 0.8099 (tt0) cc_final: 0.7237 (tt0) REVERT: X 117 LYS cc_start: 0.7855 (ptmt) cc_final: 0.7428 (mtpt) REVERT: X 119 GLU cc_start: 0.7687 (tp30) cc_final: 0.7372 (tm-30) REVERT: X 124 ASN cc_start: 0.8455 (OUTLIER) cc_final: 0.8217 (m110) REVERT: X 125 PHE cc_start: 0.8371 (OUTLIER) cc_final: 0.8156 (t80) REVERT: X 150 GLU cc_start: 0.6578 (OUTLIER) cc_final: 0.6242 (tm-30) REVERT: X 153 GLU cc_start: 0.7703 (pp20) cc_final: 0.7481 (pp20) REVERT: X 156 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7945 (mm) REVERT: X 171 LYS cc_start: 0.8439 (ttpt) cc_final: 0.7875 (tptt) REVERT: X 177 LYS cc_start: 0.8646 (tptp) cc_final: 0.8387 (tptp) REVERT: X 201 TYR cc_start: 0.7202 (t80) cc_final: 0.6881 (t80) REVERT: X 210 LYS cc_start: 0.7772 (mtmm) cc_final: 0.7336 (mtmm) REVERT: X 221 GLU cc_start: 0.8236 (mt-10) cc_final: 0.8010 (mp0) REVERT: X 227 GLU cc_start: 0.8052 (tm-30) cc_final: 0.7589 (tp30) REVERT: X 251 ASP cc_start: 0.8288 (m-30) cc_final: 0.7977 (m-30) REVERT: X 269 MET cc_start: 0.7914 (OUTLIER) cc_final: 0.7243 (mmm) REVERT: X 274 LYS cc_start: 0.8315 (ptmt) cc_final: 0.7999 (ptmt) REVERT: X 276 LYS cc_start: 0.8131 (tppp) cc_final: 0.7371 (tppp) REVERT: X 279 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7709 (mt-10) REVERT: X 282 GLU cc_start: 0.7653 (tm-30) cc_final: 0.6879 (tp30) REVERT: X 311 ASP cc_start: 0.7996 (t0) cc_final: 0.7681 (t0) REVERT: X 312 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7645 (mm-30) REVERT: X 315 MET cc_start: 0.7554 (mtp) cc_final: 0.7127 (mtp) REVERT: X 319 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8158 (mm-30) REVERT: X 325 ASN cc_start: 0.8423 (m-40) cc_final: 0.8161 (t0) REVERT: X 340 SER cc_start: 0.8489 (t) cc_final: 0.8207 (p) REVERT: X 348 ARG cc_start: 0.7661 (mtp-110) cc_final: 0.6979 (mtp85) REVERT: X 350 THR cc_start: 0.8152 (t) cc_final: 0.7685 (p) REVERT: X 386 ARG cc_start: 0.7922 (tpp80) cc_final: 0.7395 (mmm-85) REVERT: X 387 ARG cc_start: 0.8664 (mmm160) cc_final: 0.8093 (tpp80) REVERT: X 391 GLU cc_start: 0.8843 (tt0) cc_final: 0.8344 (tm-30) REVERT: X 394 GLN cc_start: 0.7684 (tp-100) cc_final: 0.7214 (tp-100) REVERT: X 409 GLU cc_start: 0.8292 (tm-30) cc_final: 0.7691 (tm-30) REVERT: X 432 LYS cc_start: 0.8947 (tmmt) cc_final: 0.8635 (tmmt) REVERT: X 454 LYS cc_start: 0.8348 (mttt) cc_final: 0.7970 (mptt) REVERT: Y 26 ILE cc_start: 0.8892 (mt) cc_final: 0.8438 (pt) REVERT: Y 38 ARG cc_start: 0.7828 (mpt-90) cc_final: 0.7030 (mtt90) REVERT: Y 49 GLN cc_start: 0.7831 (mm-40) cc_final: 0.7340 (mm-40) REVERT: Y 60 MET cc_start: 0.8351 (ttm) cc_final: 0.8082 (mtp) REVERT: Y 86 MET cc_start: 0.7014 (tpp) cc_final: 0.5816 (tpp) REVERT: Y 96 VAL cc_start: 0.8284 (t) cc_final: 0.8043 (p) REVERT: Y 113 LYS cc_start: 0.8173 (mtmt) cc_final: 0.7710 (mtmm) REVERT: Y 115 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7350 (tm-30) REVERT: Y 132 GLU cc_start: 0.8156 (tp30) cc_final: 0.7929 (mm-30) REVERT: Y 144 GLN cc_start: 0.6516 (OUTLIER) cc_final: 0.5870 (tm-30) REVERT: Y 153 HIS cc_start: 0.6895 (OUTLIER) cc_final: 0.6652 (t-90) REVERT: Y 165 MET cc_start: 0.7604 (tmm) cc_final: 0.6894 (tmm) REVERT: Y 173 ASN cc_start: 0.8261 (p0) cc_final: 0.7032 (p0) REVERT: Y 174 LYS cc_start: 0.8591 (mmtm) cc_final: 0.8192 (mmtm) REVERT: Y 175 MET cc_start: 0.7732 (tpp) cc_final: 0.7123 (tpp) REVERT: Y 179 LEU cc_start: 0.8927 (mm) cc_final: 0.8021 (mt) REVERT: Y 182 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8292 (tp30) REVERT: Y 198 LYS cc_start: 0.8320 (mttm) cc_final: 0.7964 (mttm) REVERT: Y 208 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7479 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7972 (mmm160) cc_final: 0.7708 (mmm160) REVERT: Y 211 ASP cc_start: 0.8386 (m-30) cc_final: 0.8012 (m-30) REVERT: Y 223 GLN cc_start: 0.7854 (mm-40) cc_final: 0.7516 (mm110) REVERT: Y 226 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7211 (mp0) REVERT: Y 252 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7934 (mt0) REVERT: Y 276 LYS cc_start: 0.8538 (mmmt) cc_final: 0.7932 (mmmm) REVERT: Y 281 LYS cc_start: 0.8444 (tmmt) cc_final: 0.8213 (tmmt) REVERT: Y 282 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7971 (tm-30) REVERT: Y 283 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7364 (mt-10) REVERT: Y 287 GLU cc_start: 0.7590 (pm20) cc_final: 0.7271 (pm20) REVERT: Y 304 GLU cc_start: 0.7718 (mp0) cc_final: 0.7372 (mp0) REVERT: Y 337 TYR cc_start: 0.8087 (p90) cc_final: 0.7814 (p90) REVERT: Y 349 ASP cc_start: 0.8314 (t0) cc_final: 0.8006 (t0) REVERT: Y 376 GLU cc_start: 0.8203 (tp30) cc_final: 0.7718 (tp30) REVERT: Y 378 GLU cc_start: 0.7407 (pm20) cc_final: 0.6888 (pm20) REVERT: Y 389 LYS cc_start: 0.8578 (tppt) cc_final: 0.8181 (ttmm) REVERT: Y 404 SER cc_start: 0.8948 (t) cc_final: 0.8708 (m) REVERT: Y 438 LYS cc_start: 0.8318 (ttmt) cc_final: 0.8090 (ttmm) REVERT: Y 443 ASN cc_start: 0.7430 (m-40) cc_final: 0.7119 (m110) REVERT: Y 444 GLU cc_start: 0.7928 (tp30) cc_final: 0.7485 (tp30) REVERT: Y 455 GLN cc_start: 0.7735 (pp30) cc_final: 0.5986 (pp30) REVERT: Y 456 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8222 (mm) outliers start: 138 outliers final: 103 residues processed: 1134 average time/residue: 0.4991 time to fit residues: 853.7889 Evaluate side-chains 1167 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1044 time to evaluate : 3.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1001 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1292 ASP Chi-restraints excluded: chain Q residue 1305 ASP Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 117 TYR Chi-restraints excluded: chain R residue 150 TRP Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 264 ILE Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 686 LYS Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain R residue 747 LEU Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU Chi-restraints excluded: chain T residue 205 ASN 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 276 LYS Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 352 ASP Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 101 ILE Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 273 ILE Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 373 GLN Chi-restraints excluded: chain U residue 374 GLU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 223 ASP Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 366 THR Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 411 MET Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 124 ASN Chi-restraints excluded: chain X residue 125 PHE Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 150 GLU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 256 ASN Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 279 GLU Chi-restraints excluded: chain X residue 297 ASP Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 395 VAL Chi-restraints excluded: chain X residue 427 GLN Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain X residue 463 LEU Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 144 GLN Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 320 ILE Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 317 optimal weight: 0.2980 chunk 334 optimal weight: 6.9990 chunk 304 optimal weight: 0.8980 chunk 325 optimal weight: 0.5980 chunk 195 optimal weight: 1.9990 chunk 141 optimal weight: 4.9990 chunk 255 optimal weight: 0.9980 chunk 99 optimal weight: 1.9990 chunk 293 optimal weight: 1.9990 chunk 307 optimal weight: 6.9990 chunk 324 optimal weight: 1.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Q1138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 289 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 ASN X 124 ASN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN ** X 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 GLN Y 274 ASN ** Y 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7686 moved from start: 0.3778 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 28941 Z= 0.257 Angle : 0.655 12.214 39175 Z= 0.325 Chirality : 0.045 0.231 4610 Planarity : 0.004 0.069 5022 Dihedral : 7.129 163.576 4000 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.20 % Favored : 95.77 % Rotamer: Outliers : 4.43 % Allowed : 27.36 % Favored : 68.21 % 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: -0.00 (0.14), residues: 3618 helix: 0.89 (0.14), residues: 1491 sheet: -0.15 (0.21), residues: 602 loop : -0.76 (0.16), residues: 1525 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP Y 280 HIS 0.008 0.001 HIS X 165 PHE 0.051 0.002 PHE W 294 TYR 0.023 0.002 TYR X 414 ARG 0.012 0.001 ARG R 22 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1186 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1048 time to evaluate : 3.641 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: Q 1027 SER cc_start: 0.9088 (m) cc_final: 0.8475 (p) REVERT: Q 1075 TYR cc_start: 0.8190 (t80) cc_final: 0.7828 (t80) REVERT: Q 1077 SER cc_start: 0.8194 (m) cc_final: 0.7673 (p) REVERT: Q 1090 TYR cc_start: 0.7883 (t80) cc_final: 0.7365 (t80) REVERT: Q 1092 ASP cc_start: 0.7819 (m-30) cc_final: 0.7362 (m-30) REVERT: Q 1109 LYS cc_start: 0.8130 (mtpp) cc_final: 0.7795 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8565 (t80) cc_final: 0.8170 (t80) REVERT: Q 1128 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8299 (mp) REVERT: Q 1139 GLU cc_start: 0.7680 (tp30) cc_final: 0.7309 (tp30) REVERT: Q 1142 ARG cc_start: 0.7950 (ttm110) cc_final: 0.7684 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8431 (tttp) cc_final: 0.8156 (tttp) REVERT: Q 1168 LYS cc_start: 0.8328 (mtpp) cc_final: 0.7940 (mtpp) REVERT: Q 1172 GLN cc_start: 0.7789 (mp10) cc_final: 0.7493 (mp10) REVERT: Q 1176 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8117 (mt-10) REVERT: Q 1187 MET cc_start: 0.8095 (pmm) cc_final: 0.7747 (pmm) REVERT: Q 1190 LEU cc_start: 0.8786 (OUTLIER) cc_final: 0.8393 (mt) REVERT: Q 1192 ASN cc_start: 0.7812 (p0) cc_final: 0.7463 (p0) REVERT: Q 1241 LEU cc_start: 0.8820 (mm) cc_final: 0.8609 (mm) REVERT: Q 1266 GLU cc_start: 0.7725 (pm20) cc_final: 0.7333 (pm20) REVERT: Q 1331 MET cc_start: 0.7126 (tpp) cc_final: 0.6814 (tpp) REVERT: Q 1337 TYR cc_start: 0.7841 (OUTLIER) cc_final: 0.7303 (m-80) REVERT: R 56 HIS cc_start: 0.7546 (m170) cc_final: 0.7155 (m170) REVERT: R 93 ARG cc_start: 0.7588 (ttp80) cc_final: 0.7118 (ttm170) REVERT: R 113 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8432 (mt-10) REVERT: R 193 ASP cc_start: 0.6320 (p0) cc_final: 0.5810 (p0) REVERT: R 210 LYS cc_start: 0.6615 (mmtp) cc_final: 0.6308 (mmtt) REVERT: R 211 ARG cc_start: 0.6779 (ppt170) cc_final: 0.6468 (ptt-90) REVERT: R 246 MET cc_start: 0.8796 (ptt) cc_final: 0.8588 (ptt) REVERT: R 257 TYR cc_start: 0.8397 (t80) cc_final: 0.8087 (t80) REVERT: R 261 ILE cc_start: 0.8513 (tp) cc_final: 0.8242 (tp) REVERT: R 585 ASP cc_start: 0.7496 (m-30) cc_final: 0.7199 (m-30) REVERT: R 609 GLN cc_start: 0.8621 (tp-100) cc_final: 0.8395 (tp-100) REVERT: R 613 HIS cc_start: 0.7106 (m90) cc_final: 0.6286 (m90) REVERT: R 630 MET cc_start: 0.8728 (mtp) cc_final: 0.8416 (mtm) REVERT: R 633 GLN cc_start: 0.7504 (mp10) cc_final: 0.7054 (mt0) REVERT: R 634 ASP cc_start: 0.8558 (t0) cc_final: 0.8291 (t0) REVERT: R 640 GLU cc_start: 0.7718 (tp30) cc_final: 0.7183 (tt0) REVERT: R 643 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7542 (tm-30) REVERT: R 656 LYS cc_start: 0.8297 (pptt) cc_final: 0.7913 (pptt) REVERT: R 687 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8225 (mt-10) REVERT: R 724 TYR cc_start: 0.8645 (t80) cc_final: 0.8285 (t80) REVERT: R 725 ARG cc_start: 0.8332 (tpp-160) cc_final: 0.7759 (tpp-160) REVERT: R 744 GLU cc_start: 0.8192 (mp0) cc_final: 0.7415 (mp0) REVERT: R 747 LEU cc_start: 0.7746 (OUTLIER) cc_final: 0.7375 (tp) REVERT: R 751 LYS cc_start: 0.7811 (mmmt) cc_final: 0.7175 (mmmt) REVERT: S 70 GLU cc_start: 0.8666 (tp30) cc_final: 0.8052 (tp30) REVERT: S 114 LYS cc_start: 0.8324 (mtmm) cc_final: 0.7750 (mttp) REVERT: S 145 LYS cc_start: 0.8532 (tppt) cc_final: 0.8201 (tppt) REVERT: S 156 LEU cc_start: 0.7263 (OUTLIER) cc_final: 0.7047 (tp) REVERT: S 157 LYS cc_start: 0.8119 (ttpt) cc_final: 0.7669 (ttpt) REVERT: T 37 GLU cc_start: 0.8233 (tm-30) cc_final: 0.7860 (tm-30) REVERT: T 42 LYS cc_start: 0.7754 (tptp) cc_final: 0.7394 (tppp) REVERT: T 49 VAL cc_start: 0.7880 (m) cc_final: 0.7603 (p) REVERT: T 69 LYS cc_start: 0.8784 (mtmm) cc_final: 0.8356 (mtpp) REVERT: T 109 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7553 (pm20) REVERT: T 123 GLU cc_start: 0.8258 (mt-10) cc_final: 0.8050 (tt0) REVERT: T 174 LYS cc_start: 0.8250 (mmtp) cc_final: 0.8012 (mmmm) REVERT: T 190 GLN cc_start: 0.8226 (mt0) cc_final: 0.7904 (mt0) REVERT: T 209 VAL cc_start: 0.8595 (t) cc_final: 0.8166 (m) REVERT: T 221 GLU cc_start: 0.7888 (pt0) cc_final: 0.7650 (pt0) REVERT: T 225 GLU cc_start: 0.7452 (tp30) cc_final: 0.6879 (tp30) REVERT: T 268 MET cc_start: 0.7431 (tpp) cc_final: 0.6931 (mpp) REVERT: T 269 MET cc_start: 0.7365 (mtp) cc_final: 0.7117 (mtt) REVERT: T 282 GLU cc_start: 0.8092 (tp30) cc_final: 0.7507 (tp30) REVERT: T 289 ASN cc_start: 0.8469 (m-40) cc_final: 0.8117 (m110) REVERT: T 312 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7584 (mp0) REVERT: T 323 TYR cc_start: 0.8224 (t80) cc_final: 0.7950 (t80) REVERT: T 329 GLU cc_start: 0.7859 (pp20) cc_final: 0.7484 (pp20) REVERT: T 348 ARG cc_start: 0.7704 (mtp-110) cc_final: 0.7059 (mmm-85) REVERT: T 366 ARG cc_start: 0.7747 (mtt-85) cc_final: 0.7516 (mtt90) REVERT: T 367 LEU cc_start: 0.8718 (mt) cc_final: 0.8430 (mp) REVERT: T 376 ASP cc_start: 0.7195 (p0) cc_final: 0.6946 (p0) REVERT: T 391 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7270 (mt-10) REVERT: T 396 GLU cc_start: 0.7792 (tp30) cc_final: 0.7510 (tp30) REVERT: T 409 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7969 (mm-30) REVERT: T 413 ARG cc_start: 0.8137 (mmm-85) cc_final: 0.7691 (mtp85) REVERT: T 417 GLN cc_start: 0.8657 (mt0) cc_final: 0.8237 (mt0) REVERT: T 431 ARG cc_start: 0.7614 (mtm-85) cc_final: 0.6974 (mtm110) REVERT: T 433 GLU cc_start: 0.6956 (pm20) cc_final: 0.6359 (pm20) REVERT: T 440 ASN cc_start: 0.8167 (m110) cc_final: 0.7842 (m110) REVERT: T 441 GLU cc_start: 0.8003 (tt0) cc_final: 0.7429 (tt0) REVERT: T 443 LYS cc_start: 0.8441 (mtmt) cc_final: 0.8119 (mtpt) REVERT: U 34 ASN cc_start: 0.8028 (m-40) cc_final: 0.7584 (m-40) REVERT: U 86 MET cc_start: 0.7864 (tpt) cc_final: 0.7646 (tpp) REVERT: U 110 GLU cc_start: 0.8380 (mt-10) cc_final: 0.7997 (mp0) REVERT: U 113 LYS cc_start: 0.8396 (mttp) cc_final: 0.8130 (mttp) REVERT: U 123 LYS cc_start: 0.8184 (mttt) cc_final: 0.7979 (mttp) REVERT: U 128 LYS cc_start: 0.7947 (ttpt) cc_final: 0.7622 (ttmm) REVERT: U 139 GLU cc_start: 0.8206 (tt0) cc_final: 0.7785 (tt0) REVERT: U 140 VAL cc_start: 0.8031 (t) cc_final: 0.7807 (p) REVERT: U 157 LYS cc_start: 0.8460 (mtpp) cc_final: 0.8188 (mtpp) REVERT: U 161 LYS cc_start: 0.8602 (tmmt) cc_final: 0.8365 (tttm) REVERT: U 166 GLU cc_start: 0.7686 (tp30) cc_final: 0.6902 (tp30) REVERT: U 175 MET cc_start: 0.8275 (ttm) cc_final: 0.8018 (ttm) REVERT: U 193 ASP cc_start: 0.8272 (t0) cc_final: 0.7753 (p0) REVERT: U 223 GLN cc_start: 0.7721 (tm-30) cc_final: 0.7334 (tm-30) REVERT: U 226 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7152 (mm-30) REVERT: U 233 LYS cc_start: 0.7422 (ptmm) cc_final: 0.7128 (ptmm) REVERT: U 235 VAL cc_start: 0.8282 (t) cc_final: 0.7880 (m) REVERT: U 249 SER cc_start: 0.7897 (t) cc_final: 0.7319 (p) REVERT: U 279 GLU cc_start: 0.7671 (tt0) cc_final: 0.7335 (tt0) REVERT: U 287 GLU cc_start: 0.7461 (tp30) cc_final: 0.7107 (tm-30) REVERT: U 288 ILE cc_start: 0.8530 (tt) cc_final: 0.8048 (tt) REVERT: U 297 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7407 (mm-30) REVERT: U 316 GLU cc_start: 0.8299 (tt0) cc_final: 0.7565 (tp30) REVERT: U 368 LEU cc_start: 0.8808 (mt) cc_final: 0.8562 (mm) REVERT: U 373 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.7950 (tm-30) REVERT: U 374 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7737 (tt0) REVERT: U 407 GLN cc_start: 0.8048 (tm-30) cc_final: 0.7371 (tp40) REVERT: U 416 ASN cc_start: 0.8097 (t0) cc_final: 0.7863 (t0) REVERT: U 417 THR cc_start: 0.8540 (p) cc_final: 0.7992 (t) REVERT: U 419 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7140 (mm-30) REVERT: U 439 TYR cc_start: 0.8059 (m-80) cc_final: 0.7656 (m-80) REVERT: V 31 LYS cc_start: 0.8337 (mptt) cc_final: 0.7969 (mtmm) REVERT: V 45 GLU cc_start: 0.7247 (tt0) cc_final: 0.6831 (tt0) REVERT: V 69 LYS cc_start: 0.8307 (mtmm) cc_final: 0.7829 (mtmm) REVERT: V 70 MET cc_start: 0.8028 (mmm) cc_final: 0.7782 (mmm) REVERT: V 75 ILE cc_start: 0.8236 (pt) cc_final: 0.7911 (mp) REVERT: V 119 GLU cc_start: 0.7869 (tp30) cc_final: 0.6897 (tp30) REVERT: V 143 GLU cc_start: 0.7439 (tt0) cc_final: 0.7131 (tt0) REVERT: V 179 LEU cc_start: 0.8173 (mp) cc_final: 0.7854 (mt) REVERT: V 203 GLU cc_start: 0.7686 (tt0) cc_final: 0.7109 (tt0) REVERT: V 205 ASN cc_start: 0.8342 (m-40) cc_final: 0.7955 (m110) REVERT: V 214 ARG cc_start: 0.8184 (mtt-85) cc_final: 0.7932 (mmm-85) REVERT: V 224 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7814 (mt) REVERT: V 269 MET cc_start: 0.8114 (tpp) cc_final: 0.7895 (tpp) REVERT: V 276 LYS cc_start: 0.8199 (mptt) cc_final: 0.7877 (tptt) REVERT: V 286 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7738 (mm-40) REVERT: V 290 LYS cc_start: 0.8285 (mppt) cc_final: 0.7709 (mttm) REVERT: V 296 ILE cc_start: 0.7825 (mt) cc_final: 0.7562 (pt) REVERT: V 342 ARG cc_start: 0.8487 (mtt-85) cc_final: 0.7914 (mpt90) REVERT: V 344 MET cc_start: 0.8076 (mmm) cc_final: 0.7589 (mmm) REVERT: V 367 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8172 (mp) REVERT: V 385 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7580 (tm-30) REVERT: V 387 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.7850 (mmm160) REVERT: V 391 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7610 (mt-10) REVERT: V 396 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7604 (tp30) REVERT: V 414 TYR cc_start: 0.8793 (t80) cc_final: 0.8309 (t80) REVERT: V 425 LEU cc_start: 0.8937 (mt) cc_final: 0.8527 (mt) REVERT: V 429 SER cc_start: 0.8556 (t) cc_final: 0.8087 (p) REVERT: V 430 ASN cc_start: 0.8885 (t0) cc_final: 0.8603 (t0) REVERT: V 432 LYS cc_start: 0.8458 (ptmt) cc_final: 0.8012 (ptmt) REVERT: V 454 LYS cc_start: 0.8228 (tttt) cc_final: 0.7937 (tttt) REVERT: W 42 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7344 (tt0) REVERT: W 66 ILE cc_start: 0.8353 (mt) cc_final: 0.8030 (tt) REVERT: W 73 VAL cc_start: 0.8409 (t) cc_final: 0.8030 (m) REVERT: W 95 ASP cc_start: 0.7933 (m-30) cc_final: 0.7708 (m-30) REVERT: W 105 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7288 (mp0) REVERT: W 109 LEU cc_start: 0.8195 (mt) cc_final: 0.7929 (mt) REVERT: W 123 LYS cc_start: 0.8246 (mtmt) cc_final: 0.7747 (mttp) REVERT: W 157 LYS cc_start: 0.8220 (mttt) cc_final: 0.7357 (mttp) REVERT: W 170 GLU cc_start: 0.8458 (mm-30) cc_final: 0.7845 (mm-30) REVERT: W 201 LYS cc_start: 0.8582 (tttt) cc_final: 0.8178 (ttmt) REVERT: W 233 LYS cc_start: 0.7722 (tppt) cc_final: 0.7416 (tppt) REVERT: W 261 ASP cc_start: 0.7949 (t0) cc_final: 0.7535 (t0) REVERT: W 273 ILE cc_start: 0.8810 (mt) cc_final: 0.8555 (mt) REVERT: W 274 ASN cc_start: 0.8378 (m-40) cc_final: 0.7919 (m-40) REVERT: W 276 LYS cc_start: 0.8037 (tptt) cc_final: 0.7664 (tptm) REVERT: W 279 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7449 (mt-10) REVERT: W 296 ASP cc_start: 0.8205 (t0) cc_final: 0.7276 (t0) REVERT: W 298 VAL cc_start: 0.8707 (p) cc_final: 0.8283 (t) REVERT: W 300 MET cc_start: 0.8515 (mmm) cc_final: 0.7670 (tmm) REVERT: W 303 ILE cc_start: 0.8173 (tp) cc_final: 0.7943 (tt) REVERT: W 315 ASP cc_start: 0.7791 (t70) cc_final: 0.7289 (t0) REVERT: W 316 GLU cc_start: 0.7944 (tt0) cc_final: 0.7435 (tp30) REVERT: W 323 MET cc_start: 0.7866 (OUTLIER) cc_final: 0.7262 (mtm) REVERT: W 407 GLN cc_start: 0.8025 (tp40) cc_final: 0.7371 (tm-30) REVERT: W 411 MET cc_start: 0.8164 (OUTLIER) cc_final: 0.7913 (mmp) REVERT: W 413 ARG cc_start: 0.8204 (ptm160) cc_final: 0.7639 (ptm160) REVERT: W 440 VAL cc_start: 0.8909 (t) cc_final: 0.8682 (p) REVERT: W 442 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8004 (mm-30) REVERT: W 451 GLN cc_start: 0.7994 (mm110) cc_final: 0.7339 (mp10) REVERT: X 31 LYS cc_start: 0.8516 (mmmt) cc_final: 0.8044 (mmmt) REVERT: X 56 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7703 (mt-10) REVERT: X 66 LYS cc_start: 0.8176 (OUTLIER) cc_final: 0.7892 (mttt) REVERT: X 95 GLU cc_start: 0.7630 (tm-30) cc_final: 0.7050 (tm-30) REVERT: X 114 GLU cc_start: 0.8130 (tt0) cc_final: 0.7258 (tt0) REVERT: X 117 LYS cc_start: 0.7869 (ptmt) cc_final: 0.7440 (mtpt) REVERT: X 119 GLU cc_start: 0.7667 (tp30) cc_final: 0.7375 (tm-30) REVERT: X 124 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8342 (m-40) REVERT: X 156 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7947 (mm) REVERT: X 171 LYS cc_start: 0.8454 (ttpt) cc_final: 0.7880 (tptt) REVERT: X 177 LYS cc_start: 0.8635 (tptp) cc_final: 0.8376 (tptp) REVERT: X 201 TYR cc_start: 0.7252 (t80) cc_final: 0.6952 (t80) REVERT: X 210 LYS cc_start: 0.7762 (mtmm) cc_final: 0.7420 (mtmm) REVERT: X 221 GLU cc_start: 0.8261 (mt-10) cc_final: 0.8049 (mp0) REVERT: X 227 GLU cc_start: 0.8057 (tm-30) cc_final: 0.7655 (tp30) REVERT: X 251 ASP cc_start: 0.8303 (m-30) cc_final: 0.7976 (m-30) REVERT: X 258 ARG cc_start: 0.7015 (ptm-80) cc_final: 0.6495 (ptm-80) REVERT: X 269 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.7260 (mmm) REVERT: X 274 LYS cc_start: 0.8324 (ptmt) cc_final: 0.7997 (ptmt) REVERT: X 276 LYS cc_start: 0.8129 (tppp) cc_final: 0.7427 (tppp) REVERT: X 279 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7733 (mt-10) REVERT: X 282 GLU cc_start: 0.7694 (tm-30) cc_final: 0.6946 (tp30) REVERT: X 311 ASP cc_start: 0.8015 (t0) cc_final: 0.7705 (t0) REVERT: X 312 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7827 (mm-30) REVERT: X 315 MET cc_start: 0.7553 (mtp) cc_final: 0.7204 (mtp) REVERT: X 319 GLU cc_start: 0.8451 (mm-30) cc_final: 0.8052 (mm-30) REVERT: X 325 ASN cc_start: 0.8465 (m-40) cc_final: 0.8182 (t0) REVERT: X 348 ARG cc_start: 0.7657 (mtp-110) cc_final: 0.7002 (mtp85) REVERT: X 350 THR cc_start: 0.8152 (t) cc_final: 0.7692 (p) REVERT: X 386 ARG cc_start: 0.7916 (tpp80) cc_final: 0.7675 (tpp-160) REVERT: X 387 ARG cc_start: 0.8653 (mmm160) cc_final: 0.8078 (tpp80) REVERT: X 391 GLU cc_start: 0.8834 (tt0) cc_final: 0.8312 (tm-30) REVERT: X 394 GLN cc_start: 0.7694 (tp-100) cc_final: 0.7233 (tp-100) REVERT: X 409 GLU cc_start: 0.8294 (tm-30) cc_final: 0.7675 (tm-30) REVERT: X 432 LYS cc_start: 0.8944 (tmmt) cc_final: 0.8623 (tmmt) REVERT: X 454 LYS cc_start: 0.8352 (mttt) cc_final: 0.7997 (mptt) REVERT: Y 26 ILE cc_start: 0.8940 (mt) cc_final: 0.8464 (pt) REVERT: Y 38 ARG cc_start: 0.7827 (mpt-90) cc_final: 0.7055 (mtt90) REVERT: Y 49 GLN cc_start: 0.7861 (mm-40) cc_final: 0.7403 (mm-40) REVERT: Y 59 LYS cc_start: 0.8342 (mmmt) cc_final: 0.7918 (mmmt) REVERT: Y 60 MET cc_start: 0.8383 (ttm) cc_final: 0.8136 (mtp) REVERT: Y 86 MET cc_start: 0.7014 (tpp) cc_final: 0.5827 (tpp) REVERT: Y 96 VAL cc_start: 0.8328 (t) cc_final: 0.8085 (p) REVERT: Y 113 LYS cc_start: 0.8197 (mtmt) cc_final: 0.7766 (mtmm) REVERT: Y 115 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7319 (tm-30) REVERT: Y 132 GLU cc_start: 0.8173 (tp30) cc_final: 0.7963 (mm-30) REVERT: Y 153 HIS cc_start: 0.6938 (OUTLIER) cc_final: 0.6664 (t-90) REVERT: Y 165 MET cc_start: 0.7563 (tmm) cc_final: 0.6854 (tmm) REVERT: Y 173 ASN cc_start: 0.8276 (p0) cc_final: 0.7076 (p0) REVERT: Y 174 LYS cc_start: 0.8612 (mmtm) cc_final: 0.8214 (mmtm) REVERT: Y 175 MET cc_start: 0.7739 (tpp) cc_final: 0.7138 (tpp) REVERT: Y 179 LEU cc_start: 0.8925 (mm) cc_final: 0.8032 (mt) REVERT: Y 182 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8289 (tp30) REVERT: Y 198 LYS cc_start: 0.8343 (mttm) cc_final: 0.8013 (mttm) REVERT: Y 208 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7492 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7942 (mmm160) cc_final: 0.7658 (mmm160) REVERT: Y 211 ASP cc_start: 0.8397 (m-30) cc_final: 0.7994 (m-30) REVERT: Y 223 GLN cc_start: 0.7859 (mm-40) cc_final: 0.7490 (mm110) REVERT: Y 226 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7226 (mp0) REVERT: Y 252 GLN cc_start: 0.8245 (mm-40) cc_final: 0.7972 (mt0) REVERT: Y 276 LYS cc_start: 0.8528 (mmmt) cc_final: 0.7938 (mmmm) REVERT: Y 281 LYS cc_start: 0.8422 (tmmt) cc_final: 0.8196 (tmmt) REVERT: Y 282 GLU cc_start: 0.8303 (tm-30) cc_final: 0.8008 (tm-30) REVERT: Y 283 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7400 (mt-10) REVERT: Y 287 GLU cc_start: 0.7563 (pm20) cc_final: 0.7194 (pm20) REVERT: Y 304 GLU cc_start: 0.7729 (mp0) cc_final: 0.7345 (mp0) REVERT: Y 337 TYR cc_start: 0.8086 (p90) cc_final: 0.7811 (p90) REVERT: Y 349 ASP cc_start: 0.8337 (t0) cc_final: 0.8019 (t0) REVERT: Y 376 GLU cc_start: 0.8175 (tp30) cc_final: 0.7702 (tp30) REVERT: Y 378 GLU cc_start: 0.7402 (pm20) cc_final: 0.6906 (pm20) REVERT: Y 389 LYS cc_start: 0.8576 (tppt) cc_final: 0.8171 (ttmm) REVERT: Y 404 SER cc_start: 0.8958 (t) cc_final: 0.8716 (m) REVERT: Y 438 LYS cc_start: 0.8318 (ttmt) cc_final: 0.8107 (ttmm) REVERT: Y 444 GLU cc_start: 0.7889 (tp30) cc_final: 0.7472 (tp30) REVERT: Y 455 GLN cc_start: 0.7560 (pp30) cc_final: 0.6693 (pp30) REVERT: Y 456 ILE cc_start: 0.8819 (OUTLIER) cc_final: 0.8247 (mm) REVERT: Z 306 THR cc_start: 0.8238 (p) cc_final: 0.8000 (t) outliers start: 138 outliers final: 107 residues processed: 1117 average time/residue: 0.5031 time to fit residues: 846.9075 Evaluate side-chains 1164 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 1037 time to evaluate : 3.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1001 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1292 ASP Chi-restraints excluded: chain Q residue 1305 ASP Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 44 PHE Chi-restraints excluded: chain R residue 117 TYR Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 151 TYR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 264 ILE Chi-restraints excluded: chain R residue 273 ASN Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 686 LYS Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain R residue 747 LEU Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 63 ASP Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU Chi-restraints excluded: chain T residue 205 ASN 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 352 ASP Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 101 ILE Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 373 GLN Chi-restraints excluded: chain U residue 374 GLU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 298 GLN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 277 VAL Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 366 THR Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 411 MET Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 124 ASN Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 256 ASN Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 279 GLU Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 395 VAL Chi-restraints excluded: chain X residue 397 SER Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain X residue 463 LEU Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 144 GLN Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 262 THR Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 274 ASN Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 213 optimal weight: 2.9990 chunk 343 optimal weight: 0.8980 chunk 209 optimal weight: 0.9990 chunk 163 optimal weight: 0.5980 chunk 239 optimal weight: 4.9990 chunk 360 optimal weight: 0.9990 chunk 331 optimal weight: 3.9990 chunk 287 optimal weight: 3.9990 chunk 29 optimal weight: 0.0980 chunk 221 optimal weight: 0.8980 chunk 176 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1254 GLN R 121 HIS ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 289 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN ** X 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 274 ASN ** Y 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7671 moved from start: 0.3839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 28941 Z= 0.210 Angle : 0.651 13.110 39175 Z= 0.321 Chirality : 0.044 0.245 4610 Planarity : 0.004 0.099 5022 Dihedral : 7.065 163.372 4000 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 13.32 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.09 % Favored : 95.88 % Rotamer: Outliers : 4.21 % Allowed : 27.94 % Favored : 67.85 % 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: 0.02 (0.14), residues: 3618 helix: 0.93 (0.14), residues: 1485 sheet: -0.14 (0.21), residues: 603 loop : -0.76 (0.16), residues: 1530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP R 711 HIS 0.007 0.001 HIS X 165 PHE 0.048 0.001 PHE W 294 TYR 0.026 0.001 TYR X 414 ARG 0.015 0.001 ARG R 22 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7236 Ramachandran restraints generated. 3618 Oldfield, 0 Emsley, 3618 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1172 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 1041 time to evaluate : 3.708 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 1027 SER cc_start: 0.9097 (m) cc_final: 0.8418 (p) REVERT: Q 1028 PHE cc_start: 0.8411 (t80) cc_final: 0.7856 (t80) REVERT: Q 1075 TYR cc_start: 0.8184 (t80) cc_final: 0.7870 (t80) REVERT: Q 1077 SER cc_start: 0.8179 (m) cc_final: 0.7624 (p) REVERT: Q 1090 TYR cc_start: 0.7893 (t80) cc_final: 0.7392 (t80) REVERT: Q 1092 ASP cc_start: 0.7806 (m-30) cc_final: 0.7357 (m-30) REVERT: Q 1109 LYS cc_start: 0.8130 (mtpp) cc_final: 0.7797 (mtpp) REVERT: Q 1127 PHE cc_start: 0.8546 (t80) cc_final: 0.8119 (t80) REVERT: Q 1128 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8271 (mp) REVERT: Q 1139 GLU cc_start: 0.7590 (tp30) cc_final: 0.7208 (tp30) REVERT: Q 1142 ARG cc_start: 0.7960 (ttm110) cc_final: 0.7684 (ttm110) REVERT: Q 1150 LYS cc_start: 0.8444 (tttp) cc_final: 0.8167 (tttp) REVERT: Q 1172 GLN cc_start: 0.7763 (mp10) cc_final: 0.7495 (mp10) REVERT: Q 1176 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8162 (mt-10) REVERT: Q 1187 MET cc_start: 0.8084 (pmm) cc_final: 0.7765 (pmm) REVERT: Q 1190 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8387 (mt) REVERT: Q 1192 ASN cc_start: 0.7776 (p0) cc_final: 0.7437 (p0) REVERT: Q 1266 GLU cc_start: 0.7693 (pm20) cc_final: 0.7306 (pm20) REVERT: Q 1331 MET cc_start: 0.7123 (tpp) cc_final: 0.6796 (tpp) REVERT: Q 1337 TYR cc_start: 0.7810 (OUTLIER) cc_final: 0.7279 (m-80) REVERT: R 63 PHE cc_start: 0.7672 (p90) cc_final: 0.7447 (p90) REVERT: R 110 LEU cc_start: 0.8753 (mp) cc_final: 0.8377 (tp) REVERT: R 113 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8406 (mt-10) REVERT: R 193 ASP cc_start: 0.6294 (p0) cc_final: 0.5704 (p0) REVERT: R 211 ARG cc_start: 0.6781 (ppt170) cc_final: 0.6387 (ptt-90) REVERT: R 246 MET cc_start: 0.8789 (ptt) cc_final: 0.8564 (ptt) REVERT: R 257 TYR cc_start: 0.8400 (t80) cc_final: 0.8040 (t80) REVERT: R 261 ILE cc_start: 0.8488 (tp) cc_final: 0.8144 (tp) REVERT: R 585 ASP cc_start: 0.7488 (m-30) cc_final: 0.7178 (m-30) REVERT: R 609 GLN cc_start: 0.8599 (tp-100) cc_final: 0.8375 (tp-100) REVERT: R 630 MET cc_start: 0.8715 (mtp) cc_final: 0.8423 (mtm) REVERT: R 633 GLN cc_start: 0.7491 (mp10) cc_final: 0.7064 (mt0) REVERT: R 634 ASP cc_start: 0.8547 (t0) cc_final: 0.8280 (t0) REVERT: R 640 GLU cc_start: 0.7717 (tp30) cc_final: 0.7191 (tt0) REVERT: R 643 GLU cc_start: 0.7782 (tm-30) cc_final: 0.7547 (tm-30) REVERT: R 656 LYS cc_start: 0.8291 (pptt) cc_final: 0.7877 (pptt) REVERT: R 689 THR cc_start: 0.8401 (OUTLIER) cc_final: 0.8059 (p) REVERT: R 722 GLU cc_start: 0.8589 (pp20) cc_final: 0.8378 (tm-30) REVERT: R 724 TYR cc_start: 0.8628 (t80) cc_final: 0.8273 (t80) REVERT: R 725 ARG cc_start: 0.8346 (tpp-160) cc_final: 0.7794 (tpp-160) REVERT: R 744 GLU cc_start: 0.8184 (mp0) cc_final: 0.7380 (mp0) REVERT: R 751 LYS cc_start: 0.7737 (mmmt) cc_final: 0.7132 (mmmt) REVERT: S 70 GLU cc_start: 0.8647 (tp30) cc_final: 0.8106 (tp30) REVERT: S 114 LYS cc_start: 0.8301 (mtmm) cc_final: 0.7713 (mttp) REVERT: S 145 LYS cc_start: 0.8529 (tppt) cc_final: 0.8198 (tppt) REVERT: S 156 LEU cc_start: 0.7263 (OUTLIER) cc_final: 0.7049 (tp) REVERT: S 157 LYS cc_start: 0.8113 (ttpt) cc_final: 0.7657 (ttpt) REVERT: T 37 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7850 (tm-30) REVERT: T 42 LYS cc_start: 0.7749 (tptp) cc_final: 0.7388 (tppp) REVERT: T 49 VAL cc_start: 0.7875 (m) cc_final: 0.7608 (p) REVERT: T 56 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7878 (mt-10) REVERT: T 66 LYS cc_start: 0.7578 (mttt) cc_final: 0.7342 (mttm) REVERT: T 69 LYS cc_start: 0.8756 (mtmm) cc_final: 0.8331 (mtpp) REVERT: T 109 GLU cc_start: 0.7766 (pm20) cc_final: 0.7543 (pm20) REVERT: T 123 GLU cc_start: 0.8236 (mt-10) cc_final: 0.8034 (tt0) REVERT: T 190 GLN cc_start: 0.8211 (mt0) cc_final: 0.7891 (mt0) REVERT: T 209 VAL cc_start: 0.8567 (t) cc_final: 0.8131 (m) REVERT: T 221 GLU cc_start: 0.7887 (pt0) cc_final: 0.7647 (pt0) REVERT: T 225 GLU cc_start: 0.7431 (tp30) cc_final: 0.6874 (tp30) REVERT: T 268 MET cc_start: 0.7473 (tpp) cc_final: 0.6951 (mpp) REVERT: T 282 GLU cc_start: 0.8083 (tp30) cc_final: 0.7504 (tp30) REVERT: T 289 ASN cc_start: 0.8386 (m-40) cc_final: 0.8058 (m110) REVERT: T 312 GLU cc_start: 0.7971 (mm-30) cc_final: 0.7471 (mp0) REVERT: T 323 TYR cc_start: 0.8199 (t80) cc_final: 0.7996 (t80) REVERT: T 329 GLU cc_start: 0.7885 (pp20) cc_final: 0.7500 (pp20) REVERT: T 348 ARG cc_start: 0.7627 (mtp-110) cc_final: 0.6987 (mmm-85) REVERT: T 367 LEU cc_start: 0.8696 (mt) cc_final: 0.8420 (mp) REVERT: T 376 ASP cc_start: 0.7190 (p0) cc_final: 0.6852 (p0) REVERT: T 391 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7250 (mt-10) REVERT: T 396 GLU cc_start: 0.7804 (tp30) cc_final: 0.7500 (tp30) REVERT: T 409 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7964 (mm-30) REVERT: T 413 ARG cc_start: 0.8114 (mmm-85) cc_final: 0.7683 (mtp85) REVERT: T 417 GLN cc_start: 0.8643 (mt0) cc_final: 0.8216 (mt0) REVERT: T 431 ARG cc_start: 0.7604 (mtm-85) cc_final: 0.6986 (mtm110) REVERT: T 433 GLU cc_start: 0.7023 (pm20) cc_final: 0.6574 (pm20) REVERT: T 440 ASN cc_start: 0.8183 (m110) cc_final: 0.7887 (m110) REVERT: T 441 GLU cc_start: 0.8006 (tt0) cc_final: 0.7418 (tt0) REVERT: T 443 LYS cc_start: 0.8420 (mtmt) cc_final: 0.8056 (mtmt) REVERT: T 457 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7431 (mt-10) REVERT: U 34 ASN cc_start: 0.8043 (m-40) cc_final: 0.7600 (m-40) REVERT: U 86 MET cc_start: 0.7867 (tpt) cc_final: 0.7647 (tpp) REVERT: U 110 GLU cc_start: 0.8365 (mt-10) cc_final: 0.7992 (mp0) REVERT: U 113 LYS cc_start: 0.8377 (mttp) cc_final: 0.8094 (mttt) REVERT: U 123 LYS cc_start: 0.8174 (mttt) cc_final: 0.7970 (mttp) REVERT: U 128 LYS cc_start: 0.7927 (ttpt) cc_final: 0.7614 (ttmm) REVERT: U 139 GLU cc_start: 0.8196 (tt0) cc_final: 0.7756 (tt0) REVERT: U 140 VAL cc_start: 0.8035 (t) cc_final: 0.7822 (p) REVERT: U 157 LYS cc_start: 0.8453 (mtpp) cc_final: 0.8202 (mtpp) REVERT: U 161 LYS cc_start: 0.8609 (tmmt) cc_final: 0.8400 (tttm) REVERT: U 166 GLU cc_start: 0.7693 (tp30) cc_final: 0.6887 (tp30) REVERT: U 175 MET cc_start: 0.8265 (ttm) cc_final: 0.8006 (ttm) REVERT: U 193 ASP cc_start: 0.8260 (t0) cc_final: 0.7768 (p0) REVERT: U 223 GLN cc_start: 0.7700 (tm-30) cc_final: 0.7280 (tm-30) REVERT: U 226 GLU cc_start: 0.7578 (mm-30) cc_final: 0.7170 (mm-30) REVERT: U 233 LYS cc_start: 0.7437 (ptmm) cc_final: 0.7144 (ptmm) REVERT: U 235 VAL cc_start: 0.8323 (t) cc_final: 0.7917 (m) REVERT: U 245 ASP cc_start: 0.8066 (m-30) cc_final: 0.7779 (m-30) REVERT: U 249 SER cc_start: 0.7848 (t) cc_final: 0.7300 (p) REVERT: U 279 GLU cc_start: 0.7660 (tt0) cc_final: 0.7352 (tt0) REVERT: U 287 GLU cc_start: 0.7454 (tp30) cc_final: 0.7101 (tm-30) REVERT: U 288 ILE cc_start: 0.8507 (tt) cc_final: 0.8017 (tt) REVERT: U 297 GLU cc_start: 0.7716 (mm-30) cc_final: 0.7460 (mm-30) REVERT: U 316 GLU cc_start: 0.8284 (tt0) cc_final: 0.7555 (tp30) REVERT: U 368 LEU cc_start: 0.8795 (mt) cc_final: 0.8564 (mm) REVERT: U 373 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.7938 (tm-30) REVERT: U 374 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7733 (tt0) REVERT: U 407 GLN cc_start: 0.8029 (tm-30) cc_final: 0.7346 (tp40) REVERT: U 416 ASN cc_start: 0.8101 (t0) cc_final: 0.7866 (t0) REVERT: U 417 THR cc_start: 0.8510 (p) cc_final: 0.7949 (t) REVERT: U 419 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7125 (mm-30) REVERT: U 439 TYR cc_start: 0.8046 (m-80) cc_final: 0.7670 (m-80) REVERT: V 31 LYS cc_start: 0.8326 (mptt) cc_final: 0.7964 (mtmm) REVERT: V 69 LYS cc_start: 0.8269 (mtmm) cc_final: 0.7841 (mtmm) REVERT: V 75 ILE cc_start: 0.8246 (pt) cc_final: 0.7898 (mp) REVERT: V 119 GLU cc_start: 0.7822 (tp30) cc_final: 0.6915 (tp30) REVERT: V 131 LEU cc_start: 0.7918 (tp) cc_final: 0.7627 (mt) REVERT: V 143 GLU cc_start: 0.7452 (tt0) cc_final: 0.7125 (tt0) REVERT: V 179 LEU cc_start: 0.8139 (mp) cc_final: 0.7822 (mt) REVERT: V 180 ARG cc_start: 0.7904 (ttp80) cc_final: 0.7500 (ttm-80) REVERT: V 182 ASP cc_start: 0.7696 (t70) cc_final: 0.6774 (p0) REVERT: V 203 GLU cc_start: 0.7674 (tt0) cc_final: 0.7129 (tt0) REVERT: V 205 ASN cc_start: 0.8411 (m-40) cc_final: 0.8112 (m-40) REVERT: V 214 ARG cc_start: 0.8208 (mtt-85) cc_final: 0.7948 (mmm-85) REVERT: V 251 ASP cc_start: 0.7754 (m-30) cc_final: 0.7269 (m-30) REVERT: V 276 LYS cc_start: 0.8181 (mptt) cc_final: 0.7859 (tptt) REVERT: V 286 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7723 (mm-40) REVERT: V 290 LYS cc_start: 0.8280 (mppt) cc_final: 0.7715 (mttm) REVERT: V 296 ILE cc_start: 0.7803 (mt) cc_final: 0.7542 (pt) REVERT: V 311 ASP cc_start: 0.7918 (t0) cc_final: 0.7369 (t0) REVERT: V 342 ARG cc_start: 0.8464 (mtt-85) cc_final: 0.7869 (mpt90) REVERT: V 344 MET cc_start: 0.8073 (mmm) cc_final: 0.7623 (mmm) REVERT: V 363 LEU cc_start: 0.8556 (tp) cc_final: 0.8266 (tp) REVERT: V 367 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8127 (mp) REVERT: V 373 LEU cc_start: 0.8842 (mt) cc_final: 0.8531 (mm) REVERT: V 381 ARG cc_start: 0.8073 (ttt90) cc_final: 0.7386 (ttt-90) REVERT: V 385 GLU cc_start: 0.7864 (tm-30) cc_final: 0.7589 (tm-30) REVERT: V 387 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.7832 (mmm160) REVERT: V 391 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7622 (mt-10) REVERT: V 396 GLU cc_start: 0.7835 (tm-30) cc_final: 0.7588 (tp30) REVERT: V 414 TYR cc_start: 0.8773 (t80) cc_final: 0.8295 (t80) REVERT: V 425 LEU cc_start: 0.8931 (mt) cc_final: 0.8508 (mt) REVERT: V 429 SER cc_start: 0.8551 (t) cc_final: 0.8108 (p) REVERT: V 430 ASN cc_start: 0.8877 (t0) cc_final: 0.8603 (t0) REVERT: V 432 LYS cc_start: 0.8459 (ptmt) cc_final: 0.7995 (ptmt) REVERT: V 454 LYS cc_start: 0.8226 (tttt) cc_final: 0.7926 (tttt) REVERT: W 23 HIS cc_start: 0.8024 (m90) cc_final: 0.7715 (m-70) REVERT: W 42 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7432 (tt0) REVERT: W 66 ILE cc_start: 0.8319 (mt) cc_final: 0.8020 (tt) REVERT: W 73 VAL cc_start: 0.8349 (t) cc_final: 0.7974 (m) REVERT: W 95 ASP cc_start: 0.7899 (m-30) cc_final: 0.7673 (m-30) REVERT: W 105 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7346 (mp0) REVERT: W 109 LEU cc_start: 0.8190 (mt) cc_final: 0.7950 (mt) REVERT: W 115 GLU cc_start: 0.7930 (tp30) cc_final: 0.7698 (tp30) REVERT: W 123 LYS cc_start: 0.8220 (mtmt) cc_final: 0.7808 (mttp) REVERT: W 157 LYS cc_start: 0.8194 (mttt) cc_final: 0.7313 (mttp) REVERT: W 170 GLU cc_start: 0.8432 (mm-30) cc_final: 0.7908 (mm-30) REVERT: W 201 LYS cc_start: 0.8570 (tttt) cc_final: 0.8149 (ttmt) REVERT: W 233 LYS cc_start: 0.7736 (tppt) cc_final: 0.7408 (tppt) REVERT: W 261 ASP cc_start: 0.7940 (t0) cc_final: 0.7518 (t0) REVERT: W 273 ILE cc_start: 0.8790 (mt) cc_final: 0.8539 (mt) REVERT: W 274 ASN cc_start: 0.8367 (m-40) cc_final: 0.7915 (m-40) REVERT: W 276 LYS cc_start: 0.8039 (tptt) cc_final: 0.7674 (tptm) REVERT: W 279 GLU cc_start: 0.7855 (mt-10) cc_final: 0.7460 (mt-10) REVERT: W 298 VAL cc_start: 0.8642 (p) cc_final: 0.8269 (t) REVERT: W 300 MET cc_start: 0.8538 (mmm) cc_final: 0.8286 (tpp) REVERT: W 315 ASP cc_start: 0.7806 (t70) cc_final: 0.7282 (t0) REVERT: W 316 GLU cc_start: 0.7941 (tt0) cc_final: 0.7435 (tp30) REVERT: W 338 LYS cc_start: 0.8050 (ttpp) cc_final: 0.7841 (ttmm) REVERT: W 407 GLN cc_start: 0.8013 (tp40) cc_final: 0.7371 (tm-30) REVERT: W 413 ARG cc_start: 0.8227 (ptm160) cc_final: 0.7651 (ptm160) REVERT: W 440 VAL cc_start: 0.8906 (t) cc_final: 0.8669 (p) REVERT: W 442 GLU cc_start: 0.8343 (mm-30) cc_final: 0.8003 (mm-30) REVERT: W 451 GLN cc_start: 0.7966 (mm110) cc_final: 0.7355 (mp10) REVERT: X 31 LYS cc_start: 0.8497 (mmmt) cc_final: 0.8027 (mmmt) REVERT: X 56 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7689 (mt-10) REVERT: X 66 LYS cc_start: 0.8148 (OUTLIER) cc_final: 0.7881 (mttt) REVERT: X 95 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7124 (tm-30) REVERT: X 114 GLU cc_start: 0.8092 (tt0) cc_final: 0.7249 (tt0) REVERT: X 117 LYS cc_start: 0.7841 (ptmt) cc_final: 0.7442 (mtpt) REVERT: X 119 GLU cc_start: 0.7730 (tp30) cc_final: 0.7405 (tm-30) REVERT: X 171 LYS cc_start: 0.8430 (ttpt) cc_final: 0.7869 (tptt) REVERT: X 177 LYS cc_start: 0.8626 (tptp) cc_final: 0.8393 (tptp) REVERT: X 221 GLU cc_start: 0.8253 (mt-10) cc_final: 0.8031 (mp0) REVERT: X 227 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7680 (tp30) REVERT: X 251 ASP cc_start: 0.8295 (m-30) cc_final: 0.7987 (m-30) REVERT: X 269 MET cc_start: 0.7886 (OUTLIER) cc_final: 0.7218 (mmm) REVERT: X 274 LYS cc_start: 0.8311 (ptmt) cc_final: 0.7991 (ptmt) REVERT: X 276 LYS cc_start: 0.8126 (tppp) cc_final: 0.7459 (tppp) REVERT: X 279 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7651 (mt-10) REVERT: X 282 GLU cc_start: 0.7651 (tm-30) cc_final: 0.6895 (tp30) REVERT: X 311 ASP cc_start: 0.8002 (t0) cc_final: 0.7646 (t0) REVERT: X 312 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7623 (mm-30) REVERT: X 315 MET cc_start: 0.7535 (mtp) cc_final: 0.7156 (mtp) REVERT: X 328 LEU cc_start: 0.8852 (tt) cc_final: 0.8530 (tp) REVERT: X 348 ARG cc_start: 0.7616 (mtp-110) cc_final: 0.6929 (mtp85) REVERT: X 350 THR cc_start: 0.8184 (t) cc_final: 0.7718 (p) REVERT: X 386 ARG cc_start: 0.7875 (tpp80) cc_final: 0.7631 (tpp-160) REVERT: X 387 ARG cc_start: 0.8648 (mmm160) cc_final: 0.8055 (tpp80) REVERT: X 391 GLU cc_start: 0.8803 (tt0) cc_final: 0.8300 (tm-30) REVERT: X 394 GLN cc_start: 0.7693 (tp-100) cc_final: 0.7211 (tp-100) REVERT: X 409 GLU cc_start: 0.8280 (tm-30) cc_final: 0.7666 (tm-30) REVERT: X 432 LYS cc_start: 0.8946 (tmmt) cc_final: 0.8620 (tmmt) REVERT: X 454 LYS cc_start: 0.8347 (mttt) cc_final: 0.7987 (mptt) REVERT: Y 26 ILE cc_start: 0.8898 (mt) cc_final: 0.8437 (pt) REVERT: Y 38 ARG cc_start: 0.7830 (mpt-90) cc_final: 0.7060 (mtt90) REVERT: Y 49 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7352 (mm-40) REVERT: Y 59 LYS cc_start: 0.8324 (mmmt) cc_final: 0.7880 (mmmt) REVERT: Y 60 MET cc_start: 0.8369 (ttm) cc_final: 0.8150 (mtp) REVERT: Y 86 MET cc_start: 0.7011 (tpp) cc_final: 0.5833 (tpp) REVERT: Y 96 VAL cc_start: 0.8300 (t) cc_final: 0.8061 (p) REVERT: Y 113 LYS cc_start: 0.8167 (mtmt) cc_final: 0.7737 (mtmm) REVERT: Y 115 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7319 (tm-30) REVERT: Y 132 GLU cc_start: 0.8145 (tp30) cc_final: 0.7944 (mm-30) REVERT: Y 153 HIS cc_start: 0.6961 (OUTLIER) cc_final: 0.6682 (t-90) REVERT: Y 165 MET cc_start: 0.7600 (tmm) cc_final: 0.6898 (tmm) REVERT: Y 173 ASN cc_start: 0.8278 (p0) cc_final: 0.7053 (p0) REVERT: Y 174 LYS cc_start: 0.8606 (mmtm) cc_final: 0.8192 (mmtm) REVERT: Y 175 MET cc_start: 0.7729 (tpp) cc_final: 0.7134 (tpp) REVERT: Y 179 LEU cc_start: 0.8902 (mm) cc_final: 0.8010 (mt) REVERT: Y 182 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8282 (tp30) REVERT: Y 198 LYS cc_start: 0.8353 (mttm) cc_final: 0.8021 (mttm) REVERT: Y 208 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7486 (mtm-85) REVERT: Y 210 ARG cc_start: 0.7968 (mmm160) cc_final: 0.7725 (mmm160) REVERT: Y 211 ASP cc_start: 0.8401 (m-30) cc_final: 0.8028 (m-30) REVERT: Y 223 GLN cc_start: 0.7861 (mm-40) cc_final: 0.7492 (mm110) REVERT: Y 226 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7222 (mp0) REVERT: Y 235 VAL cc_start: 0.8131 (m) cc_final: 0.7853 (p) REVERT: Y 252 GLN cc_start: 0.8194 (mt0) cc_final: 0.7936 (mt0) REVERT: Y 276 LYS cc_start: 0.8557 (mmmt) cc_final: 0.7667 (mmmm) REVERT: Y 279 GLU cc_start: 0.8188 (tt0) cc_final: 0.7514 (tm-30) REVERT: Y 281 LYS cc_start: 0.8415 (tmmt) cc_final: 0.8193 (tmmt) REVERT: Y 282 GLU cc_start: 0.8283 (tm-30) cc_final: 0.7980 (tm-30) REVERT: Y 283 GLU cc_start: 0.7879 (mt-10) cc_final: 0.6824 (mt-10) REVERT: Y 287 GLU cc_start: 0.7526 (pm20) cc_final: 0.7002 (pp20) REVERT: Y 304 GLU cc_start: 0.7724 (mp0) cc_final: 0.7300 (mp0) REVERT: Y 337 TYR cc_start: 0.8101 (p90) cc_final: 0.7826 (p90) REVERT: Y 349 ASP cc_start: 0.8360 (t0) cc_final: 0.8032 (t0) REVERT: Y 376 GLU cc_start: 0.8125 (tp30) cc_final: 0.7656 (tp30) REVERT: Y 378 GLU cc_start: 0.7416 (pm20) cc_final: 0.6880 (pm20) REVERT: Y 389 LYS cc_start: 0.8575 (tppt) cc_final: 0.8194 (ttmm) REVERT: Y 404 SER cc_start: 0.8949 (t) cc_final: 0.8706 (m) REVERT: Y 438 LYS cc_start: 0.8299 (ttmt) cc_final: 0.8086 (ttmm) REVERT: Y 443 ASN cc_start: 0.7387 (m-40) cc_final: 0.7133 (m110) REVERT: Y 444 GLU cc_start: 0.7866 (tp30) cc_final: 0.7455 (tp30) REVERT: Y 455 GLN cc_start: 0.7509 (pp30) cc_final: 0.6667 (pp30) REVERT: Y 456 ILE cc_start: 0.8811 (OUTLIER) cc_final: 0.8214 (mm) REVERT: Z 306 THR cc_start: 0.8195 (p) cc_final: 0.7916 (t) outliers start: 131 outliers final: 110 residues processed: 1107 average time/residue: 0.4889 time to fit residues: 810.4535 Evaluate side-chains 1160 residues out of total 3172 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 1036 time to evaluate : 3.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 971 ILE Chi-restraints excluded: chain Q residue 1001 ILE Chi-restraints excluded: chain Q residue 1076 SER Chi-restraints excluded: chain Q residue 1128 LEU Chi-restraints excluded: chain Q residue 1186 VAL Chi-restraints excluded: chain Q residue 1190 LEU Chi-restraints excluded: chain Q residue 1221 ILE Chi-restraints excluded: chain Q residue 1229 VAL Chi-restraints excluded: chain Q residue 1257 MET Chi-restraints excluded: chain Q residue 1260 LYS Chi-restraints excluded: chain Q residue 1265 VAL Chi-restraints excluded: chain Q residue 1284 SER Chi-restraints excluded: chain Q residue 1285 ASN Chi-restraints excluded: chain Q residue 1292 ASP Chi-restraints excluded: chain Q residue 1305 ASP Chi-restraints excluded: chain Q residue 1337 TYR Chi-restraints excluded: chain Q residue 1367 ILE Chi-restraints excluded: chain R residue 44 PHE Chi-restraints excluded: chain R residue 117 TYR Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 151 TYR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 264 ILE Chi-restraints excluded: chain R residue 273 ASN Chi-restraints excluded: chain R residue 606 ILE Chi-restraints excluded: chain R residue 684 ILE Chi-restraints excluded: chain R residue 689 THR Chi-restraints excluded: chain R residue 732 LYS Chi-restraints excluded: chain S residue 61 LYS Chi-restraints excluded: chain S residue 117 ASP Chi-restraints excluded: chain S residue 125 TYR Chi-restraints excluded: chain S residue 156 LEU Chi-restraints excluded: chain T residue 63 ASP Chi-restraints excluded: chain T residue 106 VAL Chi-restraints excluded: chain T residue 139 VAL Chi-restraints excluded: chain T residue 179 LEU 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 256 ASN Chi-restraints excluded: chain T residue 273 LEU Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 352 ASP Chi-restraints excluded: chain T residue 378 ASP Chi-restraints excluded: chain T residue 419 LEU Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 101 ILE Chi-restraints excluded: chain U residue 135 LEU Chi-restraints excluded: chain U residue 160 ILE Chi-restraints excluded: chain U residue 196 SER Chi-restraints excluded: chain U residue 273 ILE Chi-restraints excluded: chain U residue 345 LEU Chi-restraints excluded: chain U residue 352 ILE Chi-restraints excluded: chain U residue 373 GLN Chi-restraints excluded: chain U residue 374 GLU Chi-restraints excluded: chain U residue 379 LEU Chi-restraints excluded: chain U residue 443 ASN Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 125 PHE Chi-restraints excluded: chain V residue 133 ILE Chi-restraints excluded: chain V residue 134 LYS Chi-restraints excluded: chain V residue 172 SER Chi-restraints excluded: chain V residue 209 VAL Chi-restraints excluded: chain V residue 223 ASP Chi-restraints excluded: chain V residue 230 VAL Chi-restraints excluded: chain V residue 298 GLN Chi-restraints excluded: chain V residue 332 ILE Chi-restraints excluded: chain V residue 367 LEU Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain V residue 387 ARG Chi-restraints excluded: chain V residue 444 LEU Chi-restraints excluded: chain W residue 86 MET Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 236 VAL Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 262 THR Chi-restraints excluded: chain W residue 277 VAL Chi-restraints excluded: chain W residue 310 ASN Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 336 ASN Chi-restraints excluded: chain W residue 366 THR Chi-restraints excluded: chain W residue 376 GLU Chi-restraints excluded: chain W residue 415 ASN Chi-restraints excluded: chain W residue 420 VAL Chi-restraints excluded: chain W residue 443 ASN Chi-restraints excluded: chain X residue 30 ILE Chi-restraints excluded: chain X residue 49 VAL Chi-restraints excluded: chain X residue 66 LYS Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 168 VAL Chi-restraints excluded: chain X residue 199 VAL Chi-restraints excluded: chain X residue 256 ASN Chi-restraints excluded: chain X residue 269 MET Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 273 LEU Chi-restraints excluded: chain X residue 279 GLU Chi-restraints excluded: chain X residue 297 ASP Chi-restraints excluded: chain X residue 307 VAL Chi-restraints excluded: chain X residue 326 LYS Chi-restraints excluded: chain X residue 336 VAL Chi-restraints excluded: chain X residue 364 ILE Chi-restraints excluded: chain X residue 384 ILE Chi-restraints excluded: chain X residue 395 VAL Chi-restraints excluded: chain X residue 397 SER Chi-restraints excluded: chain X residue 455 ILE Chi-restraints excluded: chain X residue 463 LEU Chi-restraints excluded: chain Y residue 40 THR Chi-restraints excluded: chain Y residue 117 LEU Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 144 GLN Chi-restraints excluded: chain Y residue 153 HIS Chi-restraints excluded: chain Y residue 159 THR Chi-restraints excluded: chain Y residue 213 ASP Chi-restraints excluded: chain Y residue 229 LEU Chi-restraints excluded: chain Y residue 271 ASP Chi-restraints excluded: chain Y residue 274 ASN Chi-restraints excluded: chain Y residue 346 ASP Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 382 ASP Chi-restraints excluded: chain Y residue 407 GLN Chi-restraints excluded: chain Y residue 418 VAL Chi-restraints excluded: chain Y residue 456 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 362 random chunks: chunk 228 optimal weight: 0.0040 chunk 305 optimal weight: 0.7980 chunk 87 optimal weight: 5.9990 chunk 264 optimal weight: 0.0670 chunk 42 optimal weight: 0.4980 chunk 79 optimal weight: 0.0980 chunk 287 optimal weight: 4.9990 chunk 120 optimal weight: 1.9990 chunk 295 optimal weight: 1.9990 chunk 36 optimal weight: 9.9990 chunk 52 optimal weight: 0.8980 overall best weight: 0.2930 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q1254 GLN R 121 HIS R 144 GLN ** R 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 289 ASN W 36 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 119 GLN ** X 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 256 ASN ** X 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 274 ASN ** Y 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.132188 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.111402 restraints weight = 54819.091| |-----------------------------------------------------------------------------| r_work (start): 0.3477 rms_B_bonded: 3.23 r_work: 0.3323 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3323 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7794 moved from start: 0.3871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 28941 Z= 0.176 Angle : 0.647 12.066 39175 Z= 0.316 Chirality : 0.044 0.217 4610 Planarity : 0.004 0.068 5022 Dihedral : 6.874 162.144 4000 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 12.72 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.81 % Favored : 96.16 % Rotamer: Outliers : 3.50 % Allowed : 28.90 % Favored : 67.60 % 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: 0.13 (0.14), residues: 3618 helix: 0.99 (0.14), residues: 1488 sheet: -0.04 (0.21), residues: 583 loop : -0.68 (0.16), residues: 1547 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Y 280 HIS 0.006 0.001 HIS X 165 PHE 0.044 0.001 PHE W 294 TYR 0.024 0.001 TYR X 414 ARG 0.012 0.001 ARG R 22 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12182.04 seconds wall clock time: 217 minutes 31.98 seconds (13051.98 seconds total)