Starting phenix.real_space_refine on Wed Sep 25 10:20:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j2p_5499/09_2024/3j2p_5499.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.100 sd= 2.332 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 S 70 5.16 5 C 5600 2.51 5 N 1492 2.21 5 O 1642 1.98 5 H 1086 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 92 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 9890 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4276 Number of conformers: 1 Conformer: "" Number of residues, atoms: 495, 4276 Classifications: {'peptide': 495} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 475} Chain: "B" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 627 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Restraints were copied for chains: C, D, F Time building chain proxies: 8.55, per 1000 atoms: 0.86 Number of scatterers: 9890 At special positions: 0 Unit cell: (98.256, 146.832, 97.152, 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 70 16.00 O 1642 8.00 N 1492 7.00 C 5600 6.00 H 1086 1.00 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " NAG-ASN " NAG A 501 " - " ASN A 67 " " NAG C 501 " - " ASN C 67 " " NAG E 1 " - " ASN A 153 " " NAG F 1 " - " ASN C 153 " Time building additional restraints: 3.17 Conformation dependent library (CDL) restraints added in 1.3 seconds 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2040 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 14 sheets defined 28.4% alpha, 16.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.97 Creating SS restraints... Processing helix chain 'A' and resid 82 through 87 Processing helix chain 'A' and resid 100 through 105 removed outlier: 3.597A pdb=" N GLY A 104 " --> pdb=" O GLY A 100 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N CYS A 105 " --> pdb=" O TRP A 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 100 through 105' Processing helix chain 'A' and resid 210 through 214 Processing helix chain 'A' and resid 256 through 264 Processing helix chain 'A' and resid 396 through 416 removed outlier: 3.572A pdb=" N GLN A 400 " --> pdb=" O SER A 396 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU A 415 " --> pdb=" O ARG A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 423 Processing helix chain 'A' and resid 428 through 443 removed outlier: 4.240A pdb=" N VAL A 439 " --> pdb=" O ALA A 435 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 447 Processing helix chain 'A' and resid 452 through 469 Processing helix chain 'A' and resid 473 through 483 removed outlier: 4.213A pdb=" N VAL A 477 " --> pdb=" O THR A 473 " (cutoff:3.500A) Processing helix chain 'A' and resid 484 through 493 Processing helix chain 'B' and resid 22 through 39 removed outlier: 4.297A pdb=" N ALA B 29 " --> pdb=" O ALA B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 39 through 53 removed outlier: 3.667A pdb=" N THR B 43 " --> pdb=" O HIS B 39 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 71 Processing helix chain 'C' and resid 82 through 87 Processing helix chain 'C' and resid 100 through 105 removed outlier: 3.601A pdb=" N GLY C 104 " --> pdb=" O GLY C 100 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N CYS C 105 " --> pdb=" O TRP C 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 100 through 105' Processing helix chain 'C' and resid 210 through 214 Processing helix chain 'C' and resid 256 through 264 Processing helix chain 'C' and resid 396 through 416 removed outlier: 3.573A pdb=" N GLN C 400 " --> pdb=" O SER C 396 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU C 415 " --> pdb=" O ARG C 411 " (cutoff:3.500A) Processing helix chain 'C' and resid 417 through 423 Processing helix chain 'C' and resid 428 through 443 removed outlier: 4.243A pdb=" N VAL C 439 " --> pdb=" O ALA C 435 " (cutoff:3.500A) Processing helix chain 'C' and resid 444 through 447 Processing helix chain 'C' and resid 452 through 469 Processing helix chain 'C' and resid 473 through 483 removed outlier: 4.213A pdb=" N VAL C 477 " --> pdb=" O THR C 473 " (cutoff:3.500A) Processing helix chain 'C' and resid 484 through 493 Processing helix chain 'D' and resid 22 through 39 removed outlier: 4.300A pdb=" N ALA D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 53 removed outlier: 3.667A pdb=" N THR D 43 " --> pdb=" O HIS D 39 " (cutoff:3.500A) Processing helix chain 'D' and resid 57 through 71 Processing sheet with id=A, first strand: chain 'A' and resid 11 through 13 removed outlier: 5.974A pdb=" N VAL A 12 " --> pdb=" O MET A 34 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR A 138 " --> pdb=" O ILE A 46 " (cutoff:3.500A) Processing sheet with id=B, first strand: chain 'A' and resid 20 through 25 Processing sheet with id=C, first strand: chain 'A' and resid 63 through 72 removed outlier: 4.887A pdb=" N LEU A 65 " --> pdb=" O THR A 120 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N THR A 120 " --> pdb=" O LEU A 65 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ASN A 67 " --> pdb=" O MET A 118 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N MET A 118 " --> pdb=" O ASN A 67 " (cutoff:3.500A) Processing sheet with id=D, first strand: chain 'A' and resid 196 through 199 Processing sheet with id=E, first strand: chain 'A' and resid 239 through 241 Processing sheet with id=F, first strand: chain 'A' and resid 305 through 308 removed outlier: 3.781A pdb=" N LYS A 305 " --> pdb=" O GLU A 327 " (cutoff:3.500A) Processing sheet with id=G, first strand: chain 'A' and resid 337 through 340 Processing sheet with id=H, first strand: chain 'C' and resid 11 through 13 removed outlier: 5.974A pdb=" N VAL C 12 " --> pdb=" O MET C 34 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N THR C 138 " --> pdb=" O ILE C 46 " (cutoff:3.500A) Processing sheet with id=I, first strand: chain 'C' and resid 20 through 25 Processing sheet with id=J, first strand: chain 'C' and resid 63 through 72 removed outlier: 4.887A pdb=" N LEU C 65 " --> pdb=" O THR C 120 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N THR C 120 " --> pdb=" O LEU C 65 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ASN C 67 " --> pdb=" O MET C 118 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N MET C 118 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing sheet with id=K, first strand: chain 'C' and resid 196 through 200 Processing sheet with id=L, first strand: chain 'C' and resid 239 through 241 Processing sheet with id=M, first strand: chain 'C' and resid 305 through 308 removed outlier: 3.776A pdb=" N LYS C 305 " --> pdb=" O GLU C 327 " (cutoff:3.500A) Processing sheet with id=N, first strand: chain 'C' and resid 337 through 340 320 hydrogen bonds defined for protein. 843 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: 2.92 Time building geometry restraints manager: 3.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.14: 1086 1.14 - 1.32: 1449 1.32 - 1.50: 3769 1.50 - 1.68: 3652 1.68 - 1.86: 116 Bond restraints: 10072 Sorted by residual: bond pdb=" N LEU A 283 " pdb=" H LEU A 283 " ideal model delta sigma weight residual 0.860 1.030 -0.170 2.00e-02 2.50e+03 7.20e+01 bond pdb=" N LEU C 283 " pdb=" H LEU C 283 " ideal model delta sigma weight residual 0.860 1.029 -0.169 2.00e-02 2.50e+03 7.16e+01 bond pdb=" N THR B 34 " pdb=" H THR B 34 " ideal model delta sigma weight residual 0.860 1.027 -0.167 2.00e-02 2.50e+03 6.99e+01 bond pdb=" N THR D 34 " pdb=" H THR D 34 " ideal model delta sigma weight residual 0.860 1.027 -0.167 2.00e-02 2.50e+03 6.98e+01 bond pdb=" N THR A 182 " pdb=" H THR A 182 " ideal model delta sigma weight residual 0.860 1.026 -0.166 2.00e-02 2.50e+03 6.92e+01 ... (remaining 10067 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.79: 11156 2.79 - 5.59: 2027 5.59 - 8.38: 961 8.38 - 11.18: 149 11.18 - 13.97: 43 Bond angle restraints: 14336 Sorted by residual: angle pdb=" C LEU C 221 " pdb=" N PRO C 222 " pdb=" CA PRO C 222 " ideal model delta sigma weight residual 119.84 109.97 9.87 1.25e+00 6.40e-01 6.24e+01 angle pdb=" C LEU A 221 " pdb=" N PRO A 222 " pdb=" CA PRO A 222 " ideal model delta sigma weight residual 119.84 109.98 9.86 1.25e+00 6.40e-01 6.22e+01 angle pdb=" C GLU C 79 " pdb=" N PRO C 80 " pdb=" CA PRO C 80 " ideal model delta sigma weight residual 119.84 129.28 -9.44 1.25e+00 6.40e-01 5.71e+01 angle pdb=" C THR C 142 " pdb=" N PRO C 143 " pdb=" CA PRO C 143 " ideal model delta sigma weight residual 119.84 129.24 -9.40 1.25e+00 6.40e-01 5.65e+01 angle pdb=" C THR A 142 " pdb=" N PRO A 143 " pdb=" CA PRO A 143 " ideal model delta sigma weight residual 119.84 129.15 -9.31 1.25e+00 6.40e-01 5.55e+01 ... (remaining 14331 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.18: 5687 16.18 - 32.35: 420 32.35 - 48.53: 199 48.53 - 64.70: 132 64.70 - 80.88: 20 Dihedral angle restraints: 6458 sinusoidal: 3270 harmonic: 3188 Sorted by residual: dihedral pdb=" C GLU A 195 " pdb=" N GLU A 195 " pdb=" CA GLU A 195 " pdb=" CB GLU A 195 " ideal model delta harmonic sigma weight residual -122.60 -113.79 -8.81 0 2.50e+00 1.60e-01 1.24e+01 dihedral pdb=" C GLU C 195 " pdb=" N GLU C 195 " pdb=" CA GLU C 195 " pdb=" CB GLU C 195 " ideal model delta harmonic sigma weight residual -122.60 -113.80 -8.80 0 2.50e+00 1.60e-01 1.24e+01 dihedral pdb=" C ASN A 124 " pdb=" N ASN A 124 " pdb=" CA ASN A 124 " pdb=" CB ASN A 124 " ideal model delta harmonic sigma weight residual -122.60 -114.02 -8.58 0 2.50e+00 1.60e-01 1.18e+01 ... (remaining 6455 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 822 0.083 - 0.165: 362 0.165 - 0.248: 158 0.248 - 0.330: 52 0.330 - 0.412: 18 Chirality restraints: 1412 Sorted by residual: chirality pdb=" CA LEU A 278 " pdb=" N LEU A 278 " pdb=" C LEU A 278 " pdb=" CB LEU A 278 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.25e+00 chirality pdb=" CA LEU C 278 " pdb=" N LEU C 278 " pdb=" C LEU C 278 " pdb=" CB LEU C 278 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.17e+00 chirality pdb=" CA TRP A 391 " pdb=" N TRP A 391 " pdb=" C TRP A 391 " pdb=" CB TRP A 391 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.61e+00 ... (remaining 1409 not shown) Planarity restraints: 2610 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG E 1 " 0.366 2.00e-02 2.50e+03 3.12e-01 1.22e+03 pdb=" C7 NAG E 1 " -0.092 2.00e-02 2.50e+03 pdb=" C8 NAG E 1 " 0.118 2.00e-02 2.50e+03 pdb=" N2 NAG E 1 " -0.553 2.00e-02 2.50e+03 pdb=" O7 NAG E 1 " 0.161 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG F 1 " 0.366 2.00e-02 2.50e+03 3.12e-01 1.22e+03 pdb=" C7 NAG F 1 " -0.093 2.00e-02 2.50e+03 pdb=" C8 NAG F 1 " 0.118 2.00e-02 2.50e+03 pdb=" N2 NAG F 1 " -0.552 2.00e-02 2.50e+03 pdb=" O7 NAG F 1 " 0.161 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG E 2 " -0.367 2.00e-02 2.50e+03 3.10e-01 1.20e+03 pdb=" C7 NAG E 2 " 0.097 2.00e-02 2.50e+03 pdb=" C8 NAG E 2 " -0.163 2.00e-02 2.50e+03 pdb=" N2 NAG E 2 " 0.545 2.00e-02 2.50e+03 pdb=" O7 NAG E 2 " -0.113 2.00e-02 2.50e+03 ... (remaining 2607 not shown) Histogram of nonbonded interaction distances: 1.20 - 1.88: 74 1.88 - 2.56: 2739 2.56 - 3.24: 17314 3.24 - 3.92: 23022 3.92 - 4.60: 32760 Nonbonded interactions: 75909 Sorted by model distance: nonbonded pdb=" H GLU A 195 " pdb=" H MET A 196 " model vdw 1.198 2.100 nonbonded pdb=" H GLU C 195 " pdb=" H MET C 196 " model vdw 1.199 2.100 nonbonded pdb=" H SER B 22 " pdb=" H GLU B 23 " model vdw 1.267 2.100 nonbonded pdb=" H SER D 22 " pdb=" H GLU D 23 " model vdw 1.267 2.100 nonbonded pdb=" H ALA C 447 " pdb=" H PHE C 448 " model vdw 1.279 2.100 ... (remaining 75904 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' } ncs_group { reference = chain 'B' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.97 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.110 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: 0.250 Extract box with map and model: 0.380 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 28.040 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.030 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: 0.000 Load rotamer database and sin/cos tables:2.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 32.200 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7984 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 : 0.010 0.059 8986 Z= 0.617 Angle : 1.924 13.972 12164 Z= 1.134 Chirality : 0.118 0.412 1412 Planarity : 0.021 0.312 1520 Dihedral : 17.504 80.876 3370 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 110.32 Ramachandran Plot: Outliers : 24.07 % Allowed : 29.66 % Favored : 46.27 % Rotamer: Outliers : 20.13 % Allowed : 15.93 % Favored : 63.94 % 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: -7.75 (0.15), residues: 1126 helix: -5.20 (0.09), residues: 294 sheet: -3.78 (0.32), residues: 216 loop : -5.90 (0.15), residues: 616 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.014 TRP C 220 HIS 0.005 0.001 HIS C 27 PHE 0.063 0.011 PHE A 119 TYR 0.060 0.013 TYR C 326 ARG 0.007 0.001 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 513 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 321 time to evaluate : 0.995 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: A 48 THR cc_start: 0.9125 (OUTLIER) cc_final: 0.8884 (t) REVERT: A 51 LYS cc_start: 0.6911 (OUTLIER) cc_final: 0.4671 (mppt) REVERT: A 73 ARG cc_start: 0.7605 (tpt-90) cc_final: 0.6839 (ttm-80) REVERT: A 75 PRO cc_start: 0.9065 (OUTLIER) cc_final: 0.8839 (Cg_exo) REVERT: A 77 GLN cc_start: 0.8201 (OUTLIER) cc_final: 0.7345 (pp30) REVERT: A 89 ARG cc_start: 0.7150 (ttt-90) cc_final: 0.6867 (mpt180) REVERT: A 96 MET cc_start: 0.8707 (ptp) cc_final: 0.8290 (mmt) REVERT: A 134 ASN cc_start: 0.8577 (m-40) cc_final: 0.8180 (m-40) REVERT: A 135 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8797 (tm) REVERT: A 136 GLU cc_start: 0.8199 (tt0) cc_final: 0.7848 (mp0) REVERT: A 157 LYS cc_start: 0.8118 (OUTLIER) cc_final: 0.7506 (ptmt) REVERT: A 161 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7823 (pm20) REVERT: A 211 GLN cc_start: 0.8574 (OUTLIER) cc_final: 0.8291 (tp40) REVERT: A 247 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.7727 (mmmt) REVERT: A 276 ASN cc_start: 0.8359 (p0) cc_final: 0.8095 (p0) REVERT: A 277 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8308 (pt) REVERT: A 279 PHE cc_start: 0.6400 (OUTLIER) cc_final: 0.5872 (m-80) REVERT: A 283 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8763 (pt) REVERT: A 295 LYS cc_start: 0.8275 (OUTLIER) cc_final: 0.8038 (ttpt) REVERT: A 306 PHE cc_start: 0.5033 (OUTLIER) cc_final: 0.4470 (p90) REVERT: A 402 ILE cc_start: 0.8703 (OUTLIER) cc_final: 0.8279 (mm) REVERT: A 422 PHE cc_start: 0.7867 (OUTLIER) cc_final: 0.6373 (t80) REVERT: B 6 PRO cc_start: 0.8604 (OUTLIER) cc_final: 0.8361 (Cg_endo) REVERT: B 30 GLN cc_start: 0.8086 (tp40) cc_final: 0.7252 (tt0) REVERT: C 49 GLU cc_start: 0.8319 (mt-10) cc_final: 0.7961 (mp0) REVERT: C 51 LYS cc_start: 0.6850 (OUTLIER) cc_final: 0.4655 (mppt) REVERT: C 64 LYS cc_start: 0.7287 (OUTLIER) cc_final: 0.6542 (ptmt) REVERT: C 73 ARG cc_start: 0.7532 (tpt-90) cc_final: 0.6627 (ttm-80) REVERT: C 89 ARG cc_start: 0.7475 (ttt-90) cc_final: 0.6952 (mpt180) REVERT: C 135 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8676 (tm) REVERT: C 157 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7350 (ptmt) REVERT: C 161 GLU cc_start: 0.8241 (mt-10) cc_final: 0.7802 (pp20) REVERT: C 183 MET cc_start: 0.8320 (ttm) cc_final: 0.7630 (mtp) REVERT: C 220 TRP cc_start: 0.8814 (OUTLIER) cc_final: 0.7322 (p90) REVERT: C 247 LYS cc_start: 0.8313 (OUTLIER) cc_final: 0.7598 (tptp) REVERT: C 250 VAL cc_start: 0.8318 (OUTLIER) cc_final: 0.8026 (m) REVERT: C 277 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8610 (pt) REVERT: C 279 PHE cc_start: 0.6285 (OUTLIER) cc_final: 0.5560 (m-10) REVERT: C 283 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8812 (pt) REVERT: C 306 PHE cc_start: 0.5531 (OUTLIER) cc_final: 0.4579 (p90) REVERT: C 388 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.7830 (ttmt) REVERT: C 400 GLN cc_start: 0.8862 (OUTLIER) cc_final: 0.8590 (tp40) REVERT: C 402 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8252 (mm) REVERT: C 434 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8266 (ttpt) REVERT: D 4 LEU cc_start: 0.7834 (OUTLIER) cc_final: 0.7467 (mm) REVERT: D 6 PRO cc_start: 0.8559 (OUTLIER) cc_final: 0.8297 (Cg_endo) REVERT: D 30 GLN cc_start: 0.8049 (tp40) cc_final: 0.7253 (tt0) REVERT: D 66 LEU cc_start: 0.8669 (mp) cc_final: 0.8428 (mp) outliers start: 192 outliers final: 124 residues processed: 461 average time/residue: 0.2230 time to fit residues: 141.0685 Evaluate side-chains 417 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 260 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 51 LYS Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 75 PRO Chi-restraints excluded: chain A residue 77 GLN Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 98 ASP Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 116 CYS Chi-restraints excluded: chain A residue 122 LYS Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 126 LYS Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 198 LEU Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 211 GLN Chi-restraints excluded: chain A residue 220 TRP Chi-restraints excluded: chain A residue 233 GLN Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 250 VAL Chi-restraints excluded: chain A residue 256 GLN Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 279 PHE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 295 LYS Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 306 PHE Chi-restraints excluded: chain A residue 311 GLU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 320 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 358 VAL Chi-restraints excluded: chain A residue 359 THR Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 367 ILE Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 431 SER Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 438 GLN Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 4 LEU Chi-restraints excluded: chain B residue 6 PRO Chi-restraints excluded: chain B residue 8 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 26 TRP Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 LYS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 55 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 77 GLN Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 116 CYS Chi-restraints excluded: chain C residue 122 LYS Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 198 LEU Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 220 TRP Chi-restraints excluded: chain C residue 233 GLN Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 248 GLN Chi-restraints excluded: chain C residue 250 VAL Chi-restraints excluded: chain C residue 256 GLN Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 279 PHE Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 283 LEU Chi-restraints excluded: chain C residue 295 LYS Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 306 PHE Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 388 LYS Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 400 GLN Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 431 SER Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 434 LYS Chi-restraints excluded: chain C residue 438 GLN Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain C residue 480 VAL Chi-restraints excluded: chain C residue 484 VAL Chi-restraints excluded: chain C residue 492 MET Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 4 LEU Chi-restraints excluded: chain D residue 6 PRO Chi-restraints excluded: chain D residue 8 VAL Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 6.9990 chunk 84 optimal weight: 5.9990 chunk 47 optimal weight: 20.0000 chunk 28 optimal weight: 6.9990 chunk 57 optimal weight: 6.9990 chunk 45 optimal weight: 5.9990 chunk 87 optimal weight: 6.9990 chunk 33 optimal weight: 9.9990 chunk 53 optimal weight: 6.9990 chunk 65 optimal weight: 8.9990 chunk 101 optimal weight: 5.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 ASN A 200 GLN A 203 ASN A 230 ASN A 233 GLN A 242 ASN A 244 HIS A 256 GLN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 8 ASN ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 83 ASN ** C 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 200 GLN C 203 ASN C 230 ASN C 233 GLN C 242 ASN C 244 HIS C 248 GLN C 256 GLN C 386 GLN C 400 GLN ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.3171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 8986 Z= 0.264 Angle : 1.024 11.373 12164 Z= 0.522 Chirality : 0.052 0.184 1412 Planarity : 0.006 0.056 1520 Dihedral : 15.612 92.242 1663 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 77.85 Ramachandran Plot: Outliers : 5.24 % Allowed : 27.89 % Favored : 66.87 % Rotamer: Outliers : 17.40 % Allowed : 22.75 % Favored : 59.85 % 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: -7.02 (0.17), residues: 1126 helix: -4.25 (0.18), residues: 296 sheet: -3.25 (0.28), residues: 280 loop : -5.85 (0.16), residues: 550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 220 HIS 0.008 0.002 HIS C 282 PHE 0.023 0.002 PHE C 108 TYR 0.025 0.002 TYR A 444 ARG 0.005 0.001 ARG C 345 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 450 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 284 time to evaluate : 1.010 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 98 ASP cc_start: 0.8841 (OUTLIER) cc_final: 0.8619 (m-30) REVERT: A 122 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7920 (mtmt) REVERT: A 135 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8403 (tm) REVERT: A 157 LYS cc_start: 0.7920 (OUTLIER) cc_final: 0.7336 (ptmt) REVERT: A 161 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7677 (pm20) REVERT: A 247 LYS cc_start: 0.8222 (OUTLIER) cc_final: 0.7795 (mmmt) REVERT: A 277 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8182 (pt) REVERT: A 301 MET cc_start: 0.6593 (mtt) cc_final: 0.6116 (mtt) REVERT: A 422 PHE cc_start: 0.7491 (OUTLIER) cc_final: 0.5995 (t80) REVERT: A 438 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7657 (tt0) REVERT: A 443 ILE cc_start: 0.8312 (tp) cc_final: 0.8078 (tt) REVERT: B 26 TRP cc_start: 0.7585 (OUTLIER) cc_final: 0.6850 (m100) REVERT: B 31 ARG cc_start: 0.7969 (ppt-90) cc_final: 0.7267 (ttp80) REVERT: B 32 ILE cc_start: 0.7774 (OUTLIER) cc_final: 0.7370 (tt) REVERT: C 64 LYS cc_start: 0.6893 (OUTLIER) cc_final: 0.6218 (ptmt) REVERT: C 73 ARG cc_start: 0.7023 (tpt-90) cc_final: 0.6202 (ttm-80) REVERT: C 122 LYS cc_start: 0.8253 (OUTLIER) cc_final: 0.7805 (mtmt) REVERT: C 157 LYS cc_start: 0.7811 (OUTLIER) cc_final: 0.7039 (ptmt) REVERT: C 161 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7697 (pm20) REVERT: C 195 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6871 (tm-30) REVERT: C 220 TRP cc_start: 0.8264 (OUTLIER) cc_final: 0.6493 (p90) REVERT: C 244 HIS cc_start: 0.7766 (OUTLIER) cc_final: 0.5775 (m-70) REVERT: C 247 LYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7485 (mmmt) REVERT: C 269 GLU cc_start: 0.8558 (tt0) cc_final: 0.8321 (pm20) REVERT: C 276 ASN cc_start: 0.8177 (p0) cc_final: 0.7950 (p0) REVERT: C 277 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8357 (pt) REVERT: C 295 LYS cc_start: 0.7814 (OUTLIER) cc_final: 0.7605 (ttmm) REVERT: C 314 GLU cc_start: 0.7887 (pt0) cc_final: 0.7165 (tt0) REVERT: C 323 ARG cc_start: 0.7525 (OUTLIER) cc_final: 0.7306 (tpp-160) REVERT: C 388 LYS cc_start: 0.8354 (OUTLIER) cc_final: 0.7510 (ttmt) REVERT: C 400 GLN cc_start: 0.8742 (OUTLIER) cc_final: 0.8532 (tp40) REVERT: C 402 ILE cc_start: 0.8253 (OUTLIER) cc_final: 0.7835 (mm) REVERT: C 434 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7958 (ttmm) REVERT: C 438 GLN cc_start: 0.8089 (OUTLIER) cc_final: 0.7760 (tt0) REVERT: D 26 TRP cc_start: 0.7587 (OUTLIER) cc_final: 0.6839 (m100) REVERT: D 32 ILE cc_start: 0.7719 (OUTLIER) cc_final: 0.7420 (tt) outliers start: 166 outliers final: 100 residues processed: 391 average time/residue: 0.2246 time to fit residues: 121.7949 Evaluate side-chains 384 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 258 time to evaluate : 1.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 98 ASP Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 116 CYS Chi-restraints excluded: chain A residue 122 LYS Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 126 LYS Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 180 THR Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 220 TRP Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 297 MET Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 438 GLN Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 451 VAL Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 26 TRP Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 116 CYS Chi-restraints excluded: chain C residue 122 LYS Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 220 TRP Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 264 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 283 LEU Chi-restraints excluded: chain C residue 295 LYS Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 323 ARG Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 388 LYS Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 400 GLN Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 434 LYS Chi-restraints excluded: chain C residue 438 GLN Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain C residue 484 VAL Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 65 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 56 optimal weight: 0.9990 chunk 31 optimal weight: 5.9990 chunk 84 optimal weight: 20.0000 chunk 69 optimal weight: 8.9990 chunk 28 optimal weight: 8.9990 chunk 101 optimal weight: 20.0000 chunk 110 optimal weight: 5.9990 chunk 90 optimal weight: 30.0000 chunk 34 optimal weight: 20.0000 chunk 81 optimal weight: 9.9990 chunk 100 optimal weight: 0.0980 overall best weight: 4.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 167 GLN A 203 ASN ** A 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 276 ASN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 386 GLN ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 8 ASN ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 316 GLN ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7659 moved from start: 0.4020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8986 Z= 0.204 Angle : 0.848 10.384 12164 Z= 0.430 Chirality : 0.045 0.196 1412 Planarity : 0.005 0.044 1520 Dihedral : 13.487 89.529 1556 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 74.09 Ramachandran Plot: Outliers : 4.62 % Allowed : 26.38 % Favored : 69.01 % Rotamer: Outliers : 14.36 % Allowed : 26.73 % Favored : 58.91 % 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: -6.16 (0.19), residues: 1126 helix: -2.99 (0.23), residues: 296 sheet: -2.95 (0.29), residues: 276 loop : -5.52 (0.17), residues: 554 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP C 220 HIS 0.006 0.001 HIS D 7 PHE 0.015 0.002 PHE C 108 TYR 0.014 0.002 TYR A 444 ARG 0.004 0.001 ARG C 99 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 413 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 276 time to evaluate : 1.031 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 PHE cc_start: 0.7860 (m-80) cc_final: 0.7577 (m-80) REVERT: A 98 ASP cc_start: 0.8742 (OUTLIER) cc_final: 0.8538 (m-30) REVERT: A 99 ARG cc_start: 0.7485 (mtp180) cc_final: 0.6998 (ttp-170) REVERT: A 122 LYS cc_start: 0.8152 (OUTLIER) cc_final: 0.7819 (mtmt) REVERT: A 125 MET cc_start: 0.7668 (OUTLIER) cc_final: 0.5872 (pmt) REVERT: A 135 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8381 (tm) REVERT: A 157 LYS cc_start: 0.7915 (OUTLIER) cc_final: 0.7325 (ptmt) REVERT: A 161 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7674 (pm20) REVERT: A 201 MET cc_start: 0.7492 (tpt) cc_final: 0.7266 (ttt) REVERT: A 247 LYS cc_start: 0.8075 (OUTLIER) cc_final: 0.7514 (mmmt) REVERT: A 277 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8172 (pt) REVERT: A 402 ILE cc_start: 0.7927 (OUTLIER) cc_final: 0.7484 (mm) REVERT: A 422 PHE cc_start: 0.7534 (OUTLIER) cc_final: 0.6089 (t80) REVERT: A 438 GLN cc_start: 0.7964 (OUTLIER) cc_final: 0.7698 (tt0) REVERT: B 26 TRP cc_start: 0.7520 (OUTLIER) cc_final: 0.7135 (m100) REVERT: B 31 ARG cc_start: 0.7908 (ppt-90) cc_final: 0.7303 (ttp80) REVERT: C 64 LYS cc_start: 0.6734 (OUTLIER) cc_final: 0.6066 (ptmt) REVERT: C 73 ARG cc_start: 0.7057 (tpt-90) cc_final: 0.6222 (ttm-80) REVERT: C 99 ARG cc_start: 0.7476 (mtp180) cc_final: 0.7248 (mtp180) REVERT: C 122 LYS cc_start: 0.8075 (OUTLIER) cc_final: 0.7563 (mtmt) REVERT: C 157 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7156 (ptmt) REVERT: C 161 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7658 (pm20) REVERT: C 175 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7779 (mt) REVERT: C 199 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8348 (tp) REVERT: C 201 MET cc_start: 0.7603 (tpt) cc_final: 0.7242 (ttt) REVERT: C 204 LYS cc_start: 0.7651 (OUTLIER) cc_final: 0.7198 (ptpp) REVERT: C 247 LYS cc_start: 0.8147 (OUTLIER) cc_final: 0.7650 (mmmt) REVERT: C 276 ASN cc_start: 0.8079 (p0) cc_final: 0.7863 (p0) REVERT: C 277 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8305 (pt) REVERT: C 344 LYS cc_start: 0.4517 (mmtt) cc_final: 0.3942 (mtmm) REVERT: C 402 ILE cc_start: 0.8069 (OUTLIER) cc_final: 0.7605 (mm) REVERT: C 434 LYS cc_start: 0.8276 (OUTLIER) cc_final: 0.8067 (ttpp) REVERT: C 492 MET cc_start: 0.7917 (tpp) cc_final: 0.7580 (tpp) REVERT: D 26 TRP cc_start: 0.7489 (OUTLIER) cc_final: 0.6961 (m100) REVERT: D 32 ILE cc_start: 0.7694 (OUTLIER) cc_final: 0.7458 (tt) outliers start: 137 outliers final: 89 residues processed: 356 average time/residue: 0.2223 time to fit residues: 109.2274 Evaluate side-chains 371 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 259 time to evaluate : 1.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 98 ASP Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 122 LYS Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 126 LYS Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 153 ASN Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 276 ASN Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 380 ILE Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 438 GLN Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 26 TRP Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 68 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 122 LYS Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 434 LYS Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain C residue 484 VAL Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 76 optimal weight: 20.0000 chunk 52 optimal weight: 8.9990 chunk 11 optimal weight: 6.9990 chunk 48 optimal weight: 20.0000 chunk 68 optimal weight: 30.0000 chunk 102 optimal weight: 9.9990 chunk 108 optimal weight: 7.9990 chunk 53 optimal weight: 20.0000 chunk 96 optimal weight: 5.9990 chunk 29 optimal weight: 20.0000 chunk 90 optimal weight: 10.0000 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 7 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7681 moved from start: 0.4368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 8986 Z= 0.266 Angle : 0.843 8.403 12164 Z= 0.427 Chirality : 0.045 0.169 1412 Planarity : 0.005 0.037 1520 Dihedral : 12.810 89.346 1510 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 75.31 Ramachandran Plot: Outliers : 4.26 % Allowed : 25.49 % Favored : 70.25 % Rotamer: Outliers : 15.51 % Allowed : 25.79 % Favored : 58.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.77 (0.20), residues: 1126 helix: -2.47 (0.24), residues: 302 sheet: -2.80 (0.29), residues: 288 loop : -5.41 (0.18), residues: 536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP C 391 HIS 0.006 0.002 HIS A 27 PHE 0.016 0.002 PHE A 373 TYR 0.017 0.002 TYR A 444 ARG 0.003 0.001 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 411 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 263 time to evaluate : 1.713 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 98 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.8541 (m-30) REVERT: A 122 LYS cc_start: 0.8245 (OUTLIER) cc_final: 0.7820 (mtmt) REVERT: A 125 MET cc_start: 0.7635 (OUTLIER) cc_final: 0.5731 (pmt) REVERT: A 135 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8259 (tm) REVERT: A 157 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7409 (ptmt) REVERT: A 161 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7730 (pm20) REVERT: A 201 MET cc_start: 0.7551 (tpt) cc_final: 0.7339 (ttt) REVERT: A 247 LYS cc_start: 0.7994 (OUTLIER) cc_final: 0.7434 (mmmt) REVERT: A 277 LEU cc_start: 0.8731 (OUTLIER) cc_final: 0.8308 (pt) REVERT: A 422 PHE cc_start: 0.7573 (OUTLIER) cc_final: 0.6048 (t80) REVERT: B 31 ARG cc_start: 0.7881 (ppt-90) cc_final: 0.7212 (ttp80) REVERT: C 64 LYS cc_start: 0.6805 (OUTLIER) cc_final: 0.6126 (ptmt) REVERT: C 73 ARG cc_start: 0.6990 (OUTLIER) cc_final: 0.6113 (ttm-80) REVERT: C 122 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7832 (mmmt) REVERT: C 157 LYS cc_start: 0.7813 (OUTLIER) cc_final: 0.7126 (ptmt) REVERT: C 161 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7657 (pm20) REVERT: C 175 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7814 (mt) REVERT: C 184 GLU cc_start: 0.8257 (tp30) cc_final: 0.7999 (tt0) REVERT: C 201 MET cc_start: 0.7702 (tpt) cc_final: 0.7438 (ttt) REVERT: C 204 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7315 (ptpp) REVERT: C 247 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7588 (mmmt) REVERT: C 269 GLU cc_start: 0.8751 (tt0) cc_final: 0.8513 (pm20) REVERT: C 276 ASN cc_start: 0.8108 (p0) cc_final: 0.7841 (p0) REVERT: C 277 LEU cc_start: 0.8805 (OUTLIER) cc_final: 0.8253 (pt) REVERT: C 402 ILE cc_start: 0.8079 (OUTLIER) cc_final: 0.7612 (mm) REVERT: C 434 LYS cc_start: 0.8168 (OUTLIER) cc_final: 0.7935 (ttpt) REVERT: C 481 LEU cc_start: 0.6912 (tt) cc_final: 0.6674 (tp) REVERT: C 492 MET cc_start: 0.7899 (tpp) cc_final: 0.7539 (tpp) REVERT: D 26 TRP cc_start: 0.7445 (OUTLIER) cc_final: 0.6986 (m100) outliers start: 148 outliers final: 105 residues processed: 357 average time/residue: 0.2161 time to fit residues: 106.7805 Evaluate side-chains 381 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 257 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 73 ARG Chi-restraints excluded: chain A residue 84 GLU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 98 ASP Chi-restraints excluded: chain A residue 99 ARG Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 122 LYS Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 380 ILE Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain C residue 3 CYS Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 68 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 73 ARG Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 122 LYS Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 434 LYS Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain C residue 480 VAL Chi-restraints excluded: chain C residue 484 VAL Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 61 optimal weight: 8.9990 chunk 1 optimal weight: 0.0470 chunk 80 optimal weight: 10.0000 chunk 44 optimal weight: 3.9990 chunk 92 optimal weight: 6.9990 chunk 74 optimal weight: 0.9980 chunk 0 optimal weight: 30.0000 chunk 55 optimal weight: 8.9990 chunk 97 optimal weight: 30.0000 chunk 27 optimal weight: 10.0000 chunk 36 optimal weight: 30.0000 overall best weight: 4.2084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN A 276 ASN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 7 HIS ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 ASN ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 7 HIS ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7596 moved from start: 0.4827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8986 Z= 0.183 Angle : 0.745 7.630 12164 Z= 0.377 Chirality : 0.043 0.264 1412 Planarity : 0.005 0.040 1520 Dihedral : 11.740 86.611 1494 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 69.59 Ramachandran Plot: Outliers : 4.26 % Allowed : 21.14 % Favored : 74.60 % Rotamer: Outliers : 13.21 % Allowed : 28.20 % Favored : 58.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -5.19 (0.21), residues: 1126 helix: -1.76 (0.26), residues: 302 sheet: -2.39 (0.31), residues: 272 loop : -5.20 (0.18), residues: 552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 101 HIS 0.005 0.001 HIS B 7 PHE 0.016 0.001 PHE B 64 TYR 0.012 0.002 TYR C 444 ARG 0.003 0.000 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 402 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 276 time to evaluate : 0.995 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8068 (pm20) cc_final: 0.7601 (pm20) REVERT: A 125 MET cc_start: 0.7658 (OUTLIER) cc_final: 0.5839 (pmt) REVERT: A 135 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8254 (tm) REVERT: A 157 LYS cc_start: 0.7916 (OUTLIER) cc_final: 0.7401 (ptmt) REVERT: A 247 LYS cc_start: 0.7949 (OUTLIER) cc_final: 0.7406 (mmtt) REVERT: A 277 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8134 (pt) REVERT: A 422 PHE cc_start: 0.7557 (OUTLIER) cc_final: 0.6152 (t80) REVERT: B 31 ARG cc_start: 0.7760 (ppt-90) cc_final: 0.7253 (ttp80) REVERT: C 64 LYS cc_start: 0.6715 (OUTLIER) cc_final: 0.6074 (ptmt) REVERT: C 73 ARG cc_start: 0.6985 (tpt-90) cc_final: 0.6090 (ttm-80) REVERT: C 157 LYS cc_start: 0.7847 (OUTLIER) cc_final: 0.7379 (ptmt) REVERT: C 161 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7642 (pp20) REVERT: C 201 MET cc_start: 0.7579 (tpt) cc_final: 0.7356 (ttt) REVERT: C 247 LYS cc_start: 0.8071 (OUTLIER) cc_final: 0.7530 (mmmt) REVERT: C 269 GLU cc_start: 0.8554 (tt0) cc_final: 0.8272 (pm20) REVERT: C 402 ILE cc_start: 0.8050 (OUTLIER) cc_final: 0.7651 (mm) REVERT: C 434 LYS cc_start: 0.8060 (OUTLIER) cc_final: 0.7856 (ttpp) REVERT: C 481 LEU cc_start: 0.6805 (tt) cc_final: 0.6499 (tp) REVERT: C 492 MET cc_start: 0.7638 (tpp) cc_final: 0.7297 (tpp) REVERT: D 26 TRP cc_start: 0.7311 (OUTLIER) cc_final: 0.6812 (m100) outliers start: 126 outliers final: 91 residues processed: 356 average time/residue: 0.2299 time to fit residues: 112.3425 Evaluate side-chains 364 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 261 time to evaluate : 1.056 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 380 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 59 GLN Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain C residue 3 CYS Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 434 LYS Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 63 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 97 optimal weight: 6.9990 chunk 21 optimal weight: 20.0000 chunk 63 optimal weight: 8.9990 chunk 26 optimal weight: 20.0000 chunk 108 optimal weight: 10.0000 chunk 89 optimal weight: 20.0000 chunk 50 optimal weight: 0.6980 chunk 9 optimal weight: 30.0000 chunk 35 optimal weight: 7.9990 chunk 56 optimal weight: 20.0000 chunk 104 optimal weight: 9.9990 overall best weight: 6.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 149 HIS A 203 ASN ** A 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 7 HIS ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7629 moved from start: 0.5051 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 8986 Z= 0.244 Angle : 0.773 7.383 12164 Z= 0.391 Chirality : 0.044 0.181 1412 Planarity : 0.005 0.035 1520 Dihedral : 11.659 87.819 1474 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 73.40 Ramachandran Plot: Outliers : 4.35 % Allowed : 23.18 % Favored : 72.47 % Rotamer: Outliers : 14.47 % Allowed : 27.67 % Favored : 57.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -5.06 (0.21), residues: 1126 helix: -1.67 (0.26), residues: 302 sheet: -2.40 (0.31), residues: 284 loop : -5.09 (0.19), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 391 HIS 0.005 0.001 HIS C 282 PHE 0.015 0.002 PHE B 64 TYR 0.014 0.002 TYR C 444 ARG 0.003 0.001 ARG A 99 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 397 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 259 time to evaluate : 0.984 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8089 (pm20) cc_final: 0.7423 (pm20) REVERT: A 125 MET cc_start: 0.7507 (OUTLIER) cc_final: 0.5458 (pmt) REVERT: A 135 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8273 (tm) REVERT: A 157 LYS cc_start: 0.7921 (OUTLIER) cc_final: 0.7445 (ptmt) REVERT: A 247 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7384 (mmtt) REVERT: A 260 MET cc_start: 0.6928 (tpp) cc_final: 0.6586 (tpt) REVERT: A 277 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8326 (pt) REVERT: A 422 PHE cc_start: 0.7523 (OUTLIER) cc_final: 0.6018 (t80) REVERT: B 27 LYS cc_start: 0.7858 (mtpt) cc_final: 0.7342 (tppt) REVERT: B 31 ARG cc_start: 0.7774 (ppt-90) cc_final: 0.7222 (ttp80) REVERT: C 64 LYS cc_start: 0.6787 (OUTLIER) cc_final: 0.6124 (ptmt) REVERT: C 73 ARG cc_start: 0.6998 (OUTLIER) cc_final: 0.6228 (ttm-80) REVERT: C 157 LYS cc_start: 0.7909 (OUTLIER) cc_final: 0.7483 (ptmt) REVERT: C 161 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7659 (pp20) REVERT: C 201 MET cc_start: 0.7616 (tpt) cc_final: 0.7393 (ttt) REVERT: C 204 LYS cc_start: 0.7947 (OUTLIER) cc_final: 0.7373 (ptpp) REVERT: C 247 LYS cc_start: 0.8094 (OUTLIER) cc_final: 0.7583 (mmmt) REVERT: C 269 GLU cc_start: 0.8724 (tt0) cc_final: 0.8490 (pm20) REVERT: C 402 ILE cc_start: 0.8099 (OUTLIER) cc_final: 0.7691 (mm) REVERT: C 492 MET cc_start: 0.7721 (tpp) cc_final: 0.7352 (tpp) REVERT: D 26 TRP cc_start: 0.7361 (OUTLIER) cc_final: 0.6917 (m100) outliers start: 138 outliers final: 101 residues processed: 344 average time/residue: 0.2271 time to fit residues: 109.4181 Evaluate side-chains 365 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 251 time to evaluate : 0.998 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 3 CYS Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 73 ARG Chi-restraints excluded: chain A residue 84 GLU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain C residue 3 CYS Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 73 ARG Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 113 ILE Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 366 ASN Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 63 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 12 optimal weight: 30.0000 chunk 61 optimal weight: 6.9990 chunk 79 optimal weight: 20.0000 chunk 91 optimal weight: 30.0000 chunk 60 optimal weight: 20.0000 chunk 107 optimal weight: 0.9980 chunk 67 optimal weight: 20.0000 chunk 65 optimal weight: 10.0000 chunk 49 optimal weight: 20.0000 chunk 66 optimal weight: 9.9990 chunk 43 optimal weight: 30.0000 overall best weight: 9.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 149 HIS ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7652 moved from start: 0.5173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 8986 Z= 0.303 Angle : 0.813 7.627 12164 Z= 0.412 Chirality : 0.045 0.179 1412 Planarity : 0.005 0.034 1520 Dihedral : 11.813 87.802 1469 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 77.04 Ramachandran Plot: Outliers : 4.00 % Allowed : 24.42 % Favored : 71.58 % Rotamer: Outliers : 14.47 % Allowed : 27.78 % Favored : 57.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.94 (0.22), residues: 1126 helix: -1.83 (0.26), residues: 302 sheet: -2.14 (0.33), residues: 262 loop : -4.89 (0.20), residues: 562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 101 HIS 0.006 0.002 HIS C 282 PHE 0.018 0.002 PHE A 373 TYR 0.016 0.003 TYR C 326 ARG 0.003 0.001 ARG A 471 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 384 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 246 time to evaluate : 1.050 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8166 (pm20) cc_final: 0.7612 (pm20) REVERT: A 125 MET cc_start: 0.7653 (OUTLIER) cc_final: 0.5593 (pmt) REVERT: A 135 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8263 (tm) REVERT: A 157 LYS cc_start: 0.7942 (OUTLIER) cc_final: 0.7410 (ptmt) REVERT: A 247 LYS cc_start: 0.8053 (OUTLIER) cc_final: 0.7379 (mmtt) REVERT: A 260 MET cc_start: 0.7185 (tpp) cc_final: 0.6871 (tpt) REVERT: A 277 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8386 (pt) REVERT: A 422 PHE cc_start: 0.7490 (OUTLIER) cc_final: 0.6133 (t80) REVERT: B 31 ARG cc_start: 0.7883 (ppt-90) cc_final: 0.7174 (ttp80) REVERT: C 1 MET cc_start: 0.7076 (OUTLIER) cc_final: 0.6815 (tpp) REVERT: C 64 LYS cc_start: 0.6862 (OUTLIER) cc_final: 0.6123 (ptmt) REVERT: C 73 ARG cc_start: 0.6994 (OUTLIER) cc_final: 0.6155 (ttm-80) REVERT: C 161 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7670 (pp20) REVERT: C 199 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.8029 (tp) REVERT: C 201 MET cc_start: 0.7709 (tpt) cc_final: 0.7507 (ttt) REVERT: C 204 LYS cc_start: 0.8103 (OUTLIER) cc_final: 0.7630 (ptpp) REVERT: C 247 LYS cc_start: 0.8130 (OUTLIER) cc_final: 0.7621 (mmmt) REVERT: C 269 GLU cc_start: 0.8744 (tt0) cc_final: 0.8509 (pm20) REVERT: C 402 ILE cc_start: 0.8104 (OUTLIER) cc_final: 0.7657 (mm) REVERT: C 492 MET cc_start: 0.7629 (tpp) cc_final: 0.7316 (tpp) REVERT: D 26 TRP cc_start: 0.7378 (OUTLIER) cc_final: 0.6945 (m100) outliers start: 138 outliers final: 111 residues processed: 333 average time/residue: 0.2242 time to fit residues: 103.3712 Evaluate side-chains 364 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 239 time to evaluate : 1.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 3 CYS Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 73 ARG Chi-restraints excluded: chain A residue 84 GLU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 299 TYR Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 340 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 62 LEU Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 3 CYS Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 73 ARG Chi-restraints excluded: chain C residue 84 GLU Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 366 ASN Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 14 THR Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 5.9990 chunk 32 optimal weight: 20.0000 chunk 21 optimal weight: 10.0000 chunk 20 optimal weight: 9.9990 chunk 68 optimal weight: 20.0000 chunk 73 optimal weight: 5.9990 chunk 53 optimal weight: 5.9990 chunk 10 optimal weight: 8.9990 chunk 84 optimal weight: 20.0000 chunk 98 optimal weight: 20.0000 chunk 103 optimal weight: 30.0000 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7628 moved from start: 0.5330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 8986 Z= 0.250 Angle : 0.772 8.766 12164 Z= 0.392 Chirality : 0.044 0.181 1412 Planarity : 0.005 0.035 1520 Dihedral : 11.573 86.598 1467 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 75.48 Ramachandran Plot: Outliers : 4.09 % Allowed : 22.38 % Favored : 73.53 % Rotamer: Outliers : 13.10 % Allowed : 29.98 % Favored : 56.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.82 (0.22), residues: 1126 helix: -1.72 (0.26), residues: 302 sheet: -2.13 (0.33), residues: 262 loop : -4.78 (0.20), residues: 562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 391 HIS 0.006 0.001 HIS A 27 PHE 0.013 0.002 PHE A 373 TYR 0.014 0.002 TYR C 326 ARG 0.003 0.001 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 368 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 243 time to evaluate : 1.098 Fit side-chains revert: symmetry clash REVERT: A 73 ARG cc_start: 0.6926 (OUTLIER) cc_final: 0.6210 (tpp-160) REVERT: A 77 GLN cc_start: 0.8108 (pm20) cc_final: 0.7694 (pm20) REVERT: A 125 MET cc_start: 0.7575 (OUTLIER) cc_final: 0.5543 (pmt) REVERT: A 135 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8216 (tm) REVERT: A 157 LYS cc_start: 0.7876 (OUTLIER) cc_final: 0.7388 (ptmt) REVERT: A 247 LYS cc_start: 0.8018 (OUTLIER) cc_final: 0.7363 (mmtt) REVERT: A 260 MET cc_start: 0.7115 (tpp) cc_final: 0.6814 (tpt) REVERT: A 277 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8380 (pt) REVERT: A 444 TYR cc_start: 0.7337 (OUTLIER) cc_final: 0.6917 (m-80) REVERT: B 27 LYS cc_start: 0.7840 (mtpt) cc_final: 0.7330 (tppt) REVERT: B 31 ARG cc_start: 0.7798 (ppt-90) cc_final: 0.7131 (ttp80) REVERT: C 64 LYS cc_start: 0.6817 (OUTLIER) cc_final: 0.6120 (ptmt) REVERT: C 73 ARG cc_start: 0.7038 (OUTLIER) cc_final: 0.6184 (ttm-80) REVERT: C 201 MET cc_start: 0.7642 (tpt) cc_final: 0.7432 (ttt) REVERT: C 204 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7595 (ptpp) REVERT: C 247 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7583 (mmmt) REVERT: C 269 GLU cc_start: 0.8691 (tt0) cc_final: 0.8443 (pm20) REVERT: C 402 ILE cc_start: 0.8077 (OUTLIER) cc_final: 0.7656 (mm) REVERT: C 488 TYR cc_start: 0.7349 (t80) cc_final: 0.6848 (t80) REVERT: C 492 MET cc_start: 0.7597 (tpp) cc_final: 0.7303 (tpp) REVERT: D 26 TRP cc_start: 0.7349 (OUTLIER) cc_final: 0.6831 (m100) outliers start: 125 outliers final: 106 residues processed: 321 average time/residue: 0.2174 time to fit residues: 97.8380 Evaluate side-chains 356 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 237 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 3 CYS Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 73 ARG Chi-restraints excluded: chain A residue 84 GLU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 157 LYS Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 340 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 444 TYR Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 454 ILE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 73 ARG Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 158 HIS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 366 ASN Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 63 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 10.0000 chunk 100 optimal weight: 0.0870 chunk 103 optimal weight: 30.0000 chunk 60 optimal weight: 8.9990 chunk 43 optimal weight: 6.9990 chunk 78 optimal weight: 10.0000 chunk 30 optimal weight: 20.0000 chunk 90 optimal weight: 30.0000 chunk 95 optimal weight: 9.9990 chunk 66 optimal weight: 20.0000 chunk 106 optimal weight: 30.0000 overall best weight: 7.2168 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7619 moved from start: 0.5476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 8986 Z= 0.248 Angle : 0.768 9.657 12164 Z= 0.390 Chirality : 0.044 0.178 1412 Planarity : 0.005 0.039 1520 Dihedral : 11.378 86.275 1464 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 75.48 Ramachandran Plot: Outliers : 4.09 % Allowed : 22.47 % Favored : 73.45 % Rotamer: Outliers : 13.73 % Allowed : 29.56 % Favored : 56.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.74 (0.22), residues: 1126 helix: -1.70 (0.26), residues: 302 sheet: -1.99 (0.34), residues: 252 loop : -4.72 (0.20), residues: 572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 391 HIS 0.005 0.001 HIS A 27 PHE 0.013 0.002 PHE A 373 TYR 0.014 0.002 TYR C 326 ARG 0.003 0.001 ARG B 31 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 372 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 241 time to evaluate : 1.070 Fit side-chains revert: symmetry clash REVERT: A 73 ARG cc_start: 0.6930 (OUTLIER) cc_final: 0.6222 (tpp-160) REVERT: A 77 GLN cc_start: 0.8151 (pm20) cc_final: 0.7523 (pm20) REVERT: A 125 MET cc_start: 0.7580 (OUTLIER) cc_final: 0.5543 (pmt) REVERT: A 135 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8247 (tm) REVERT: A 247 LYS cc_start: 0.7994 (OUTLIER) cc_final: 0.7365 (mmtt) REVERT: A 260 MET cc_start: 0.7104 (tpp) cc_final: 0.6818 (tpt) REVERT: A 277 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8335 (pt) REVERT: A 444 TYR cc_start: 0.7310 (OUTLIER) cc_final: 0.6957 (m-80) REVERT: C 64 LYS cc_start: 0.6826 (OUTLIER) cc_final: 0.6160 (ptmt) REVERT: C 201 MET cc_start: 0.7707 (tpt) cc_final: 0.7456 (ttt) REVERT: C 204 LYS cc_start: 0.8202 (OUTLIER) cc_final: 0.7747 (ptpp) REVERT: C 247 LYS cc_start: 0.8024 (OUTLIER) cc_final: 0.7518 (mmmt) REVERT: C 269 GLU cc_start: 0.8706 (tt0) cc_final: 0.8460 (pm20) REVERT: C 344 LYS cc_start: 0.4602 (mmtt) cc_final: 0.4077 (mtmm) REVERT: C 351 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8048 (tm) REVERT: C 402 ILE cc_start: 0.8035 (OUTLIER) cc_final: 0.7648 (mm) REVERT: C 492 MET cc_start: 0.7506 (tpp) cc_final: 0.7118 (tpp) REVERT: D 26 TRP cc_start: 0.7346 (OUTLIER) cc_final: 0.6801 (m100) outliers start: 131 outliers final: 111 residues processed: 323 average time/residue: 0.2196 time to fit residues: 98.3460 Evaluate side-chains 361 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 238 time to evaluate : 0.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 3 CYS Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 73 ARG Chi-restraints excluded: chain A residue 84 GLU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 203 ASN Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 340 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 402 ILE Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 444 TYR Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain A residue 491 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 36 LYS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 84 GLU Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 207 LEU Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 365 VAL Chi-restraints excluded: chain C residue 366 ASN Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 63 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 10.0000 chunk 50 optimal weight: 20.0000 chunk 73 optimal weight: 20.0000 chunk 111 optimal weight: 9.9990 chunk 102 optimal weight: 8.9990 chunk 88 optimal weight: 0.8980 chunk 9 optimal weight: 6.9990 chunk 68 optimal weight: 10.0000 chunk 54 optimal weight: 7.9990 chunk 70 optimal weight: 3.9990 chunk 94 optimal weight: 0.6980 overall best weight: 4.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7569 moved from start: 0.5668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8986 Z= 0.182 Angle : 0.721 9.949 12164 Z= 0.364 Chirality : 0.042 0.179 1412 Planarity : 0.004 0.038 1520 Dihedral : 11.044 85.319 1458 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 72.01 Ramachandran Plot: Outliers : 3.82 % Allowed : 19.63 % Favored : 76.55 % Rotamer: Outliers : 11.64 % Allowed : 31.97 % Favored : 56.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.52 (0.22), residues: 1126 helix: -1.44 (0.27), residues: 306 sheet: -1.91 (0.34), residues: 252 loop : -4.63 (0.20), residues: 568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 391 HIS 0.004 0.001 HIS A 27 PHE 0.009 0.001 PHE A 193 TYR 0.010 0.002 TYR A 326 ARG 0.003 0.000 ARG B 31 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Residue ILE 4 is missing expected H atoms. Skipping. Residue ILE 6 is missing expected H atoms. Skipping. Residue SER 7 is missing expected H atoms. Skipping. Residue VAL 12 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue SER 16 is missing expected H atoms. Skipping. Residue SER 19 is missing expected H atoms. Skipping. Residue VAL 21 is missing expected H atoms. Skipping. Residue ILE 23 is missing expected H atoms. Skipping. Residue VAL 24 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue SER 29 is missing expected H atoms. Skipping. Residue VAL 31 is missing expected H atoms. Skipping. Residue THR 32 is missing expected H atoms. Skipping. Residue THR 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 35 is missing expected H atoms. Skipping. Residue LYS 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue THR 40 is missing expected H atoms. Skipping. Residue LEU 41 is missing expected H atoms. Skipping. Residue LEU 45 is missing expected H atoms. Skipping. Residue ILE 46 is missing expected H atoms. Skipping. Residue THR 48 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue LYS 51 is missing expected H atoms. Skipping. Residue ALA 54 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue LEU 56 is missing expected H atoms. Skipping. Residue LYS 58 is missing expected H atoms. Skipping. Residue TYR 59 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 65 is missing expected H atoms. Skipping. Residue THR 66 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue THR 69 is missing expected H atoms. Skipping. Residue THR 70 is missing expected H atoms. Skipping. Residue SER 72 is missing expected H atoms. Skipping. Residue THR 76 is missing expected H atoms. Skipping. Residue SER 81 is missing expected H atoms. Skipping. Residue LEU 82 is missing expected H atoms. Skipping. Residue LYS 88 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue LYS 93 is missing expected H atoms. Skipping. Residue SER 95 is missing expected H atoms. Skipping. Residue MET 96 is missing expected H atoms. Skipping. Residue VAL 97 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue LYS 110 is missing expected H atoms. Skipping. Residue ILE 113 is missing expected H atoms. Skipping. Residue VAL 114 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue ALA 117 is missing expected H atoms. Skipping. Residue MET 118 is missing expected H atoms. Skipping. Residue THR 120 is missing expected H atoms. Skipping. Residue LYS 122 is missing expected H atoms. Skipping. Residue LYS 123 is missing expected H atoms. Skipping. Residue MET 125 is missing expected H atoms. Skipping. Residue LYS 126 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue VAL 129 is missing expected H atoms. Skipping. Residue VAL 130 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue TYR 137 is missing expected H atoms. Skipping. Residue THR 138 is missing expected H atoms. Skipping. Residue ILE 139 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 141 is missing expected H atoms. Skipping. Residue THR 142 is missing expected H atoms. Skipping. Residue SER 145 is missing expected H atoms. Skipping. Residue ALA 150 is missing expected H atoms. Skipping. Residue VAL 151 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue LYS 157 is missing expected H atoms. Skipping. Residue LYS 160 is missing expected H atoms. Skipping. Residue ILE 162 is missing expected H atoms. Skipping. Residue LYS 163 is missing expected H atoms. Skipping. Residue ILE 164 is missing expected H atoms. Skipping. Residue THR 165 is missing expected H atoms. Skipping. Residue SER 168 is missing expected H atoms. Skipping. Residue SER 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue THR 171 is missing expected H atoms. Skipping. Residue ALA 173 is missing expected H atoms. Skipping. Residue LEU 175 is missing expected H atoms. Skipping. Residue THR 176 is missing expected H atoms. Skipping. Residue TYR 178 is missing expected H atoms. Skipping. Residue THR 180 is missing expected H atoms. Skipping. Residue VAL 181 is missing expected H atoms. Skipping. Residue THR 182 is missing expected H atoms. Skipping. Residue MET 183 is missing expected H atoms. Skipping. Residue SER 186 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue MET 196 is missing expected H atoms. Skipping. Residue VAL 197 is missing expected H atoms. Skipping. Residue LEU 198 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue MET 201 is missing expected H atoms. Skipping. Residue LYS 204 is missing expected H atoms. Skipping. Residue ALA 205 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue LEU 214 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue LEU 218 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue ALA 224 is missing expected H atoms. Skipping. Residue THR 226 is missing expected H atoms. Skipping. Residue SER 229 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue LYS 234 is missing expected H atoms. Skipping. Residue THR 236 is missing expected H atoms. Skipping. Residue LEU 237 is missing expected H atoms. Skipping. Residue VAL 238 is missing expected H atoms. Skipping. Residue THR 239 is missing expected H atoms. Skipping. Residue LYS 241 is missing expected H atoms. Skipping. Residue ALA 245 is missing expected H atoms. Skipping. Residue LYS 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 251 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 253 is missing expected H atoms. Skipping. Residue SER 255 is missing expected H atoms. Skipping. Residue ALA 259 is missing expected H atoms. Skipping. Residue MET 260 is missing expected H atoms. Skipping. Residue THR 262 is missing expected H atoms. Skipping. Residue ALA 263 is missing expected H atoms. Skipping. Residue LEU 264 is missing expected H atoms. Skipping. Residue THR 265 is missing expected H atoms. Skipping. Residue ALA 267 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue ILE 270 is missing expected H atoms. Skipping. Residue MET 272 is missing expected H atoms. Skipping. Residue SER 273 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LEU 277 is missing expected H atoms. Skipping. Residue LEU 278 is missing expected H atoms. Skipping. Residue THR 280 is missing expected H atoms. Skipping. Residue LEU 283 is missing expected H atoms. Skipping. Residue LYS 284 is missing expected H atoms. Skipping. Residue LEU 287 is missing expected H atoms. Skipping. Residue MET 289 is missing expected H atoms. Skipping. Residue LYS 291 is missing expected H atoms. Skipping. Residue LEU 292 is missing expected H atoms. Skipping. Residue LEU 294 is missing expected H atoms. Skipping. Residue LYS 295 is missing expected H atoms. Skipping. Residue MET 297 is missing expected H atoms. Skipping. Residue SER 298 is missing expected H atoms. Skipping. Residue TYR 299 is missing expected H atoms. Skipping. Residue SER 300 is missing expected H atoms. Skipping. Residue MET 301 is missing expected H atoms. Skipping. Residue THR 303 is missing expected H atoms. Skipping. Residue LYS 305 is missing expected H atoms. Skipping. Residue LYS 307 is missing expected H atoms. Skipping. Residue VAL 308 is missing expected H atoms. Skipping. Residue VAL 309 is missing expected H atoms. Skipping. Residue LYS 310 is missing expected H atoms. Skipping. Residue ILE 312 is missing expected H atoms. Skipping. Residue ALA 313 is missing expected H atoms. Skipping. Residue THR 315 is missing expected H atoms. Skipping. Residue THR 319 is missing expected H atoms. Skipping. Residue ILE 320 is missing expected H atoms. Skipping. Residue VAL 321 is missing expected H atoms. Skipping. Residue ILE 322 is missing expected H atoms. Skipping. Residue VAL 324 is missing expected H atoms. Skipping. Residue TYR 326 is missing expected H atoms. Skipping. Residue SER 331 is missing expected H atoms. Skipping. Residue LYS 334 is missing expected H atoms. Skipping. Residue ILE 335 is missing expected H atoms. Skipping. Residue ILE 339 is missing expected H atoms. Skipping. Residue MET 340 is missing expected H atoms. Skipping. Residue LEU 342 is missing expected H atoms. Skipping. Residue LYS 344 is missing expected H atoms. Skipping. Residue VAL 347 is missing expected H atoms. Skipping. Residue LEU 348 is missing expected H atoms. Skipping. Residue LEU 351 is missing expected H atoms. Skipping. Residue ILE 352 is missing expected H atoms. Skipping. Residue THR 353 is missing expected H atoms. Skipping. Residue VAL 354 is missing expected H atoms. Skipping. Residue ILE 357 is missing expected H atoms. Skipping. Residue VAL 358 is missing expected H atoms. Skipping. Residue THR 359 is missing expected H atoms. Skipping. Residue LYS 361 is missing expected H atoms. Skipping. Residue SER 363 is missing expected H atoms. Skipping. Residue VAL 365 is missing expected H atoms. Skipping. Residue ILE 367 is missing expected H atoms. Skipping. Residue ALA 369 is missing expected H atoms. Skipping. Residue SER 376 is missing expected H atoms. Skipping. Residue TYR 377 is missing expected H atoms. Skipping. Residue ILE 378 is missing expected H atoms. Skipping. Residue ILE 379 is missing expected H atoms. Skipping. Residue ILE 380 is missing expected H atoms. Skipping. Residue VAL 382 is missing expected H atoms. Skipping. Residue LEU 387 is missing expected H atoms. Skipping. Residue LYS 388 is missing expected H atoms. Skipping. Residue LEU 389 is missing expected H atoms. Skipping. Residue LYS 393 is missing expected H atoms. Skipping. Residue LYS 394 is missing expected H atoms. Skipping. Residue SER 396 is missing expected H atoms. Skipping. Residue SER 397 is missing expected H atoms. Skipping. Residue ILE 398 is missing expected H atoms. Skipping. Residue MET 401 is missing expected H atoms. Skipping. Residue ILE 402 is missing expected H atoms. Skipping. Residue THR 404 is missing expected H atoms. Skipping. Residue THR 405 is missing expected H atoms. Skipping. Residue MET 406 is missing expected H atoms. Skipping. Residue ALA 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 412 is missing expected H atoms. Skipping. Residue ALA 413 is missing expected H atoms. Skipping. Residue ILE 414 is missing expected H atoms. Skipping. Residue LEU 415 is missing expected H atoms. Skipping. Residue THR 418 is missing expected H atoms. Skipping. Residue ALA 419 is missing expected H atoms. Skipping. Residue SER 424 is missing expected H atoms. Skipping. Residue LEU 425 is missing expected H atoms. Skipping. Residue VAL 428 is missing expected H atoms. Skipping. Residue THR 430 is missing expected H atoms. Skipping. Residue SER 431 is missing expected H atoms. Skipping. Residue ILE 432 is missing expected H atoms. Skipping. Residue LYS 434 is missing expected H atoms. Skipping. Residue ALA 435 is missing expected H atoms. Skipping. Residue LEU 436 is missing expected H atoms. Skipping. Residue VAL 439 is missing expected H atoms. Skipping. Residue ALA 442 is missing expected H atoms. Skipping. Residue ILE 443 is missing expected H atoms. Skipping. Residue TYR 444 is missing expected H atoms. Skipping. Residue ALA 446 is missing expected H atoms. Skipping. Residue ALA 447 is missing expected H atoms. Skipping. Residue SER 449 is missing expected H atoms. Skipping. Residue VAL 451 is missing expected H atoms. Skipping. Residue SER 452 is missing expected H atoms. Skipping. Residue ILE 454 is missing expected H atoms. Skipping. Residue MET 455 is missing expected H atoms. Skipping. Residue LYS 456 is missing expected H atoms. Skipping. Residue ILE 457 is missing expected H atoms. Skipping. Residue LEU 458 is missing expected H atoms. Skipping. Residue ILE 459 is missing expected H atoms. Skipping. Residue VAL 461 is missing expected H atoms. Skipping. Residue ILE 462 is missing expected H atoms. Skipping. Residue ILE 463 is missing expected H atoms. Skipping. Residue THR 464 is missing expected H atoms. Skipping. Residue ILE 466 is missing expected H atoms. Skipping. Residue MET 468 is missing expected H atoms. Skipping. Residue SER 470 is missing expected H atoms. Skipping. Residue SER 472 is missing expected H atoms. Skipping. Residue THR 473 is missing expected H atoms. Skipping. Residue SER 474 is missing expected H atoms. Skipping. Residue LEU 475 is missing expected H atoms. Skipping. Residue SER 476 is missing expected H atoms. Skipping. Residue VAL 477 is missing expected H atoms. Skipping. Residue SER 478 is missing expected H atoms. Skipping. Residue LEU 479 is missing expected H atoms. Skipping. Residue VAL 480 is missing expected H atoms. Skipping. Residue LEU 481 is missing expected H atoms. Skipping. Residue VAL 482 is missing expected H atoms. Skipping. Residue VAL 484 is missing expected H atoms. Skipping. Residue VAL 485 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue LEU 487 is missing expected H atoms. Skipping. Residue TYR 488 is missing expected H atoms. Skipping. Residue LEU 489 is missing expected H atoms. Skipping. Residue VAL 491 is missing expected H atoms. Skipping. Residue MET 492 is missing expected H atoms. Skipping. Residue VAL 493 is missing expected H atoms. Skipping. Residue VAL 2 is missing expected H atoms. Skipping. Residue ALA 3 is missing expected H atoms. Skipping. Residue LEU 4 is missing expected H atoms. Skipping. Residue VAL 5 is missing expected H atoms. Skipping. Residue VAL 8 is missing expected H atoms. Skipping. Residue MET 10 is missing expected H atoms. Skipping. Residue LEU 12 is missing expected H atoms. Skipping. Residue THR 14 is missing expected H atoms. Skipping. Residue ALA 15 is missing expected H atoms. Skipping. Residue THR 16 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue MET 20 is missing expected H atoms. Skipping. Residue SER 21 is missing expected H atoms. Skipping. Residue SER 22 is missing expected H atoms. Skipping. Residue ALA 25 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue ALA 29 is missing expected H atoms. Skipping. Residue ILE 32 is missing expected H atoms. Skipping. Residue THR 34 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LEU 37 is missing expected H atoms. Skipping. Residue THR 43 is missing expected H atoms. Skipping. Residue ILE 44 is missing expected H atoms. Skipping. Residue MET 45 is missing expected H atoms. Skipping. Residue ALA 46 is missing expected H atoms. Skipping. Residue ALA 47 is missing expected H atoms. Skipping. Residue ILE 48 is missing expected H atoms. Skipping. Residue LEU 49 is missing expected H atoms. Skipping. Residue ALA 50 is missing expected H atoms. Skipping. Residue TYR 51 is missing expected H atoms. Skipping. Residue THR 52 is missing expected H atoms. Skipping. Residue ILE 53 is missing expected H atoms. Skipping. Residue THR 55 is missing expected H atoms. Skipping. Residue THR 56 is missing expected H atoms. Skipping. Residue ALA 61 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue ILE 63 is missing expected H atoms. Skipping. Residue ILE 65 is missing expected H atoms. Skipping. Residue LEU 66 is missing expected H atoms. Skipping. Residue LEU 67 is missing expected H atoms. Skipping. Residue THR 68 is missing expected H atoms. Skipping. Residue ALA 69 is missing expected H atoms. Skipping. Residue VAL 70 is missing expected H atoms. Skipping. Residue ALA 71 is missing expected H atoms. Skipping. Evaluate side-chains 362 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 251 time to evaluate : 1.100 Fit side-chains revert: symmetry clash REVERT: A 58 LYS cc_start: 0.7915 (OUTLIER) cc_final: 0.7471 (ttmp) REVERT: A 73 ARG cc_start: 0.6990 (tpt-90) cc_final: 0.6193 (tpp-160) REVERT: A 77 GLN cc_start: 0.8199 (pm20) cc_final: 0.7512 (pm20) REVERT: A 125 MET cc_start: 0.7567 (OUTLIER) cc_final: 0.5638 (pmt) REVERT: A 135 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8228 (tm) REVERT: A 247 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7292 (mmtt) REVERT: A 260 MET cc_start: 0.7012 (tpp) cc_final: 0.6778 (tpt) REVERT: A 277 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8291 (pt) REVERT: A 444 TYR cc_start: 0.7519 (OUTLIER) cc_final: 0.7145 (m-80) REVERT: B 31 ARG cc_start: 0.7713 (ppt-90) cc_final: 0.7094 (ttp80) REVERT: C 64 LYS cc_start: 0.6694 (OUTLIER) cc_final: 0.6159 (ptmt) REVERT: C 199 LEU cc_start: 0.8245 (OUTLIER) cc_final: 0.7813 (tp) REVERT: C 201 MET cc_start: 0.7602 (tpt) cc_final: 0.7392 (ttt) REVERT: C 204 LYS cc_start: 0.8046 (OUTLIER) cc_final: 0.7598 (ptpp) REVERT: C 247 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7524 (mmmt) REVERT: C 269 GLU cc_start: 0.8624 (tt0) cc_final: 0.8367 (pm20) REVERT: C 344 LYS cc_start: 0.4509 (mmtt) cc_final: 0.3966 (mtmm) REVERT: C 351 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.8094 (tm) REVERT: C 402 ILE cc_start: 0.8011 (OUTLIER) cc_final: 0.7608 (mm) REVERT: C 407 ARG cc_start: 0.8242 (ttp80) cc_final: 0.7942 (ttm-80) REVERT: C 488 TYR cc_start: 0.7276 (t80) cc_final: 0.6763 (t80) REVERT: D 26 TRP cc_start: 0.7283 (OUTLIER) cc_final: 0.6785 (m100) outliers start: 111 outliers final: 95 residues processed: 323 average time/residue: 0.2195 time to fit residues: 99.1296 Evaluate side-chains 355 residues out of total 954 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 247 time to evaluate : 1.048 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 3 CYS Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 20 TRP Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 25 LEU Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 58 LYS Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 125 MET Chi-restraints excluded: chain A residue 135 LEU Chi-restraints excluded: chain A residue 141 ILE Chi-restraints excluded: chain A residue 158 HIS Chi-restraints excluded: chain A residue 162 ILE Chi-restraints excluded: chain A residue 164 ILE Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 174 GLU Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 240 PHE Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 247 LYS Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain A residue 302 CYS Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 340 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 444 TYR Chi-restraints excluded: chain A residue 448 PHE Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 480 VAL Chi-restraints excluded: chain B residue 14 THR Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain C residue 10 ASP Chi-restraints excluded: chain C residue 20 TRP Chi-restraints excluded: chain C residue 23 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 48 THR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 64 LYS Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 125 MET Chi-restraints excluded: chain C residue 126 LYS Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 157 LYS Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 199 LEU Chi-restraints excluded: chain C residue 204 LYS Chi-restraints excluded: chain C residue 207 LEU Chi-restraints excluded: chain C residue 240 PHE Chi-restraints excluded: chain C residue 244 HIS Chi-restraints excluded: chain C residue 247 LYS Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 280 THR Chi-restraints excluded: chain C residue 287 LEU Chi-restraints excluded: chain C residue 299 TYR Chi-restraints excluded: chain C residue 302 CYS Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 324 VAL Chi-restraints excluded: chain C residue 335 ILE Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 366 ASN Chi-restraints excluded: chain C residue 380 ILE Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 402 ILE Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 432 ILE Chi-restraints excluded: chain C residue 448 PHE Chi-restraints excluded: chain C residue 454 ILE Chi-restraints excluded: chain C residue 457 ILE Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 26 TRP Chi-restraints excluded: chain D residue 32 ILE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain D residue 44 ILE Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 63 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 27 optimal weight: 0.0050 chunk 81 optimal weight: 1.9990 chunk 13 optimal weight: 4.9990 chunk 24 optimal weight: 10.0000 chunk 88 optimal weight: 0.9990 chunk 37 optimal weight: 20.0000 chunk 91 optimal weight: 0.9980 chunk 11 optimal weight: 30.0000 chunk 16 optimal weight: 7.9990 chunk 78 optimal weight: 8.9990 chunk 5 optimal weight: 6.9990 overall best weight: 1.8000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 203 ASN ** A 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.154724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.144053 restraints weight = 21416.527| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.146794 restraints weight = 10875.797| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.148620 restraints weight = 6536.312| |-----------------------------------------------------------------------------| r_work (final): 0.3770 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7197 moved from start: 0.5984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 8986 Z= 0.148 Angle : 0.672 10.350 12164 Z= 0.337 Chirality : 0.041 0.173 1412 Planarity : 0.004 0.036 1520 Dihedral : 10.360 85.714 1458 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 68.15 Ramachandran Plot: Outliers : 3.73 % Allowed : 17.94 % Favored : 78.33 % Rotamer: Outliers : 9.64 % Allowed : 34.28 % Favored : 56.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.25 (0.23), residues: 1126 helix: -0.99 (0.28), residues: 306 sheet: -1.79 (0.34), residues: 252 loop : -4.58 (0.20), residues: 568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 391 HIS 0.003 0.001 HIS B 7 PHE 0.007 0.001 PHE A 193 TYR 0.007 0.001 TYR A 326 ARG 0.003 0.000 ARG B 31 =============================================================================== Job complete usr+sys time: 2432.38 seconds wall clock time: 44 minutes 5.33 seconds (2645.33 seconds total)