Starting phenix.real_space_refine on Sun Apr 27 04:21:15 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.82 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.map" model { file = "/net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jle_36394/04_2025/8jle_36394.cif" } resolution = 2.82 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.038 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 15 5.16 5 C 2819 2.51 5 N 735 2.21 5 O 839 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib" Total number of atoms: 4408 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 905 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 905 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "B" Number of atoms: 3437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3437 Classifications: {'peptide': 420} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 411} Chain: "E" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "A" 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 Time building chain proxies: 3.91, per 1000 atoms: 0.89 Number of scatterers: 4408 At special positions: 0 Unit cell: (88.81, 83.83, 87.98, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 15 16.00 O 839 8.00 N 735 7.00 C 2819 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATM 4406 O5 NAG A 602 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " BETA1-6 " NAG E 1 " - " FUC E 3 " ~> Even though FUC is an alpha isomer, a beta linkage is required... NAG-ASN " NAG A 601 " - " ASN A 498 " " NAG A 602 " - " ASN A 548 " " NAG E 1 " - " ASN A 573 " Time building additional restraints: 1.28 Conformation dependent library (CDL) restraints added in 528.8 milliseconds 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 996 Finding SS restraints... Secondary structure from input PDB file: 6 helices and 10 sheets defined 7.8% alpha, 45.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.56 Creating SS restraints... Processing helix chain 'A' and resid 562 through 564 No H-bonds generated for 'chain 'A' and resid 562 through 564' Processing helix chain 'B' and resid 929 through 933 removed outlier: 3.759A pdb=" N VAL B 933 " --> pdb=" O ASN B 930 " (cutoff:3.500A) Processing helix chain 'B' and resid 954 through 958 Processing helix chain 'B' and resid 1080 through 1092 Processing helix chain 'B' and resid 1210 through 1215 removed outlier: 3.812A pdb=" N VAL B1214 " --> pdb=" O ILE B1211 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N GLY B1215 " --> pdb=" O PRO B1212 " (cutoff:3.500A) Processing helix chain 'B' and resid 1265 through 1273 Processing sheet with id=AA1, first strand: chain 'A' and resid 485 through 492 removed outlier: 6.248A pdb=" N GLY A 509 " --> pdb=" O GLY A 489 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ARG A 491 " --> pdb=" O GLY A 509 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N TYR A 511 " --> pdb=" O ARG A 491 " (cutoff:3.500A) removed outlier: 8.973A pdb=" N THR A 500 " --> pdb=" O LEU A 521 " (cutoff:3.500A) removed outlier: 9.929A pdb=" N SER A 523 " --> pdb=" O THR A 500 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N GLU A 502 " --> pdb=" O SER A 523 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N SER A 525 " --> pdb=" O GLU A 502 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLN A 504 " --> pdb=" O SER A 525 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N GLU A 527 " --> pdb=" O GLN A 504 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N HIS A 506 " --> pdb=" O GLU A 527 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 515 through 527 current: chain 'A' and resid 550 through 552 removed outlier: 6.220A pdb=" N PHE A 551 " --> pdb=" O ILE A 572 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 566 through 567 removed outlier: 6.085A pdb=" N PHE A 546 " --> pdb=" O VAL A 567 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE A 545 " --> pdb=" O VAL A 524 " (cutoff:3.500A) removed outlier: 8.973A pdb=" N THR A 500 " --> pdb=" O LEU A 521 " (cutoff:3.500A) removed outlier: 9.929A pdb=" N SER A 523 " --> pdb=" O THR A 500 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N GLU A 502 " --> pdb=" O SER A 523 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N SER A 525 " --> pdb=" O GLU A 502 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N GLN A 504 " --> pdb=" O SER A 525 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N GLU A 527 " --> pdb=" O GLN A 504 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N HIS A 506 " --> pdb=" O GLU A 527 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 500 through 512 current: chain 'A' and resid 555 through 559 Processing sheet with id=AA3, first strand: chain 'B' and resid 887 through 890 removed outlier: 3.588A pdb=" N ASP B 887 " --> pdb=" O LYS B 884 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N LEU B1074 " --> pdb=" O ILE B 878 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N SER B 880 " --> pdb=" O PHE B1072 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N PHE B1072 " --> pdb=" O SER B 880 " (cutoff:3.500A) removed outlier: 8.847A pdb=" N VAL B 882 " --> pdb=" O LYS B1070 " (cutoff:3.500A) removed outlier: 10.872A pdb=" N LYS B1070 " --> pdb=" O VAL B 882 " (cutoff:3.500A) removed outlier: 16.520A pdb=" N LYS B 884 " --> pdb=" O MET B1068 " (cutoff:3.500A) removed outlier: 18.204A pdb=" N MET B1068 " --> pdb=" O LYS B 884 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 887 through 890 removed outlier: 3.588A pdb=" N ASP B 887 " --> pdb=" O LYS B 884 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N LEU B1074 " --> pdb=" O ILE B 878 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N SER B 880 " --> pdb=" O PHE B1072 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N PHE B1072 " --> pdb=" O SER B 880 " (cutoff:3.500A) removed outlier: 8.847A pdb=" N VAL B 882 " --> pdb=" O LYS B1070 " (cutoff:3.500A) removed outlier: 10.872A pdb=" N LYS B1070 " --> pdb=" O VAL B 882 " (cutoff:3.500A) removed outlier: 16.520A pdb=" N LYS B 884 " --> pdb=" O MET B1068 " (cutoff:3.500A) removed outlier: 18.204A pdb=" N MET B1068 " --> pdb=" O LYS B 884 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N PHE B1072 " --> pdb=" O SER B 944 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N SER B 944 " --> pdb=" O PHE B1072 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LEU B1074 " --> pdb=" O SER B 942 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N SER B 942 " --> pdb=" O LEU B1074 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP B1037 " --> pdb=" O ILE B1029 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N ILE B1031 " --> pdb=" O LEU B1035 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LEU B1035 " --> pdb=" O ILE B1031 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 897 through 900 Processing sheet with id=AA6, first strand: chain 'B' and resid 962 through 966 removed outlier: 6.682A pdb=" N VAL B 976 " --> pdb=" O ILE B 964 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASN B 966 " --> pdb=" O TRP B 974 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N TRP B 974 " --> pdb=" O ASN B 966 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 1112 through 1115 Processing sheet with id=AA8, first strand: chain 'B' and resid 1122 through 1125 Processing sheet with id=AA9, first strand: chain 'B' and resid 1159 through 1164 removed outlier: 4.100A pdb=" N LYS B1159 " --> pdb=" O VAL B1185 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL B1220 " --> pdb=" O GLN B1240 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N LYS B1226 " --> pdb=" O LYS B1234 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N LYS B1234 " --> pdb=" O LYS B1226 " (cutoff:3.500A) removed outlier: 27.490A pdb=" N ASN B1233 " --> pdb=" O LEU B1254 " (cutoff:3.500A) removed outlier: 23.639A pdb=" N LEU B1254 " --> pdb=" O ASN B1233 " (cutoff:3.500A) removed outlier: 16.033A pdb=" N CYS B1235 " --> pdb=" O PHE B1252 " (cutoff:3.500A) removed outlier: 11.284A pdb=" N PHE B1252 " --> pdb=" O CYS B1235 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N MET B1237 " --> pdb=" O ILE B1250 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS B1204 " --> pdb=" O ALA B1263 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 1159 through 1164 removed outlier: 4.100A pdb=" N LYS B1159 " --> pdb=" O VAL B1185 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N ILE B1182 " --> pdb=" O LEU B1193 " (cutoff:3.500A) 138 hydrogen bonds defined for protein. 348 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: 1.33 Time building geometry restraints manager: 1.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.31: 734 1.31 - 1.46: 1688 1.46 - 1.60: 2056 1.60 - 1.74: 0 1.74 - 1.88: 23 Bond restraints: 4501 Sorted by residual: bond pdb=" C ILE B1182 " pdb=" O ILE B1182 " ideal model delta sigma weight residual 1.238 1.172 0.066 1.10e-02 8.26e+03 3.55e+01 bond pdb=" C TYR B1001 " pdb=" O TYR B1001 " ideal model delta sigma weight residual 1.235 1.189 0.046 1.14e-02 7.69e+03 1.65e+01 bond pdb=" C LYS A 515 " pdb=" O LYS A 515 " ideal model delta sigma weight residual 1.236 1.187 0.049 1.21e-02 6.83e+03 1.64e+01 bond pdb=" C MET B1134 " pdb=" O MET B1134 " ideal model delta sigma weight residual 1.235 1.188 0.047 1.22e-02 6.72e+03 1.51e+01 bond pdb=" CA SER B1281 " pdb=" CB SER B1281 " ideal model delta sigma weight residual 1.532 1.474 0.058 1.58e-02 4.01e+03 1.36e+01 ... (remaining 4496 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.37: 4819 1.37 - 2.75: 1031 2.75 - 4.12: 197 4.12 - 5.49: 27 5.49 - 6.86: 7 Bond angle restraints: 6081 Sorted by residual: angle pdb=" OD1 ASN A 498 " pdb=" CG ASN A 498 " pdb=" ND2 ASN A 498 " ideal model delta sigma weight residual 122.60 116.40 6.20 1.00e+00 1.00e+00 3.84e+01 angle pdb=" OD1 ASN A 573 " pdb=" CG ASN A 573 " pdb=" ND2 ASN A 573 " ideal model delta sigma weight residual 122.60 118.39 4.21 1.00e+00 1.00e+00 1.77e+01 angle pdb=" CA GLY B1141 " pdb=" C GLY B1141 " pdb=" O GLY B1141 " ideal model delta sigma weight residual 122.47 118.79 3.68 1.08e+00 8.57e-01 1.16e+01 angle pdb=" CA TYR B1107 " pdb=" C TYR B1107 " pdb=" O TYR B1107 " ideal model delta sigma weight residual 121.47 117.66 3.81 1.15e+00 7.56e-01 1.10e+01 angle pdb=" NH1 ARG A 547 " pdb=" CZ ARG A 547 " pdb=" NH2 ARG A 547 " ideal model delta sigma weight residual 119.30 123.55 -4.25 1.30e+00 5.92e-01 1.07e+01 ... (remaining 6076 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.90: 2469 14.90 - 29.81: 202 29.81 - 44.71: 52 44.71 - 59.62: 7 59.62 - 74.52: 6 Dihedral angle restraints: 2736 sinusoidal: 1180 harmonic: 1556 Sorted by residual: dihedral pdb=" CA ILE B1053 " pdb=" C ILE B1053 " pdb=" N MET B1054 " pdb=" CA MET B1054 " ideal model delta harmonic sigma weight residual 180.00 -152.68 -27.32 0 5.00e+00 4.00e-02 2.98e+01 dihedral pdb=" CA ASP B1246 " pdb=" C ASP B1246 " pdb=" N ILE B1247 " pdb=" CA ILE B1247 " ideal model delta harmonic sigma weight residual 180.00 162.36 17.64 0 5.00e+00 4.00e-02 1.25e+01 dihedral pdb=" CA LYS B1204 " pdb=" C LYS B1204 " pdb=" N ILE B1205 " pdb=" CA ILE B1205 " ideal model delta harmonic sigma weight residual 180.00 -162.58 -17.42 0 5.00e+00 4.00e-02 1.21e+01 ... (remaining 2733 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.223: 663 0.223 - 0.447: 5 0.447 - 0.670: 1 0.670 - 0.894: 0 0.894 - 1.117: 1 Chirality restraints: 670 Sorted by residual: chirality pdb=" C1 FUC E 3 " pdb=" O6 NAG E 1 " pdb=" C2 FUC E 3 " pdb=" O5 FUC E 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.27 -0.13 2.00e-02 2.50e+03 4.09e+01 chirality pdb=" C1 NAG A 601 " pdb=" ND2 ASN A 498 " pdb=" C2 NAG A 601 " pdb=" O5 NAG A 601 " both_signs ideal model delta sigma weight residual False -2.40 -1.28 -1.12 2.00e-01 2.50e+01 3.12e+01 chirality pdb=" C1 NAG E 2 " pdb=" O4 NAG E 1 " pdb=" C2 NAG E 2 " pdb=" O5 NAG E 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.30 -0.10 2.00e-02 2.50e+03 2.59e+01 ... (remaining 667 not shown) Planarity restraints: 775 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 573 " 0.052 2.00e-02 2.50e+03 5.90e-02 4.35e+01 pdb=" CG ASN A 573 " -0.011 2.00e-02 2.50e+03 pdb=" OD1 ASN A 573 " -0.017 2.00e-02 2.50e+03 pdb=" ND2 ASN A 573 " -0.096 2.00e-02 2.50e+03 pdb=" C1 NAG E 1 " 0.071 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A 602 " 0.057 2.00e-02 2.50e+03 4.73e-02 2.79e+01 pdb=" C7 NAG A 602 " -0.012 2.00e-02 2.50e+03 pdb=" C8 NAG A 602 " 0.043 2.00e-02 2.50e+03 pdb=" N2 NAG A 602 " -0.076 2.00e-02 2.50e+03 pdb=" O7 NAG A 602 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B1014 " -0.061 2.00e-02 2.50e+03 3.28e-02 2.69e+01 pdb=" CG TRP B1014 " 0.028 2.00e-02 2.50e+03 pdb=" CD1 TRP B1014 " 0.026 2.00e-02 2.50e+03 pdb=" CD2 TRP B1014 " -0.005 2.00e-02 2.50e+03 pdb=" NE1 TRP B1014 " 0.022 2.00e-02 2.50e+03 pdb=" CE2 TRP B1014 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP B1014 " 0.030 2.00e-02 2.50e+03 pdb=" CZ2 TRP B1014 " -0.054 2.00e-02 2.50e+03 pdb=" CZ3 TRP B1014 " 0.031 2.00e-02 2.50e+03 pdb=" CH2 TRP B1014 " -0.017 2.00e-02 2.50e+03 ... (remaining 772 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 399 2.74 - 3.28: 4285 3.28 - 3.82: 7135 3.82 - 4.36: 9175 4.36 - 4.90: 15367 Nonbonded interactions: 36361 Sorted by model distance: nonbonded pdb=" OG1 THR B1195 " pdb=" O ILE B1205 " model vdw 2.204 3.040 nonbonded pdb=" O TRP B1266 " pdb=" NE2 GLN B1270 " model vdw 2.208 3.120 nonbonded pdb=" O GLU B1203 " pdb=" OH TYR B1255 " model vdw 2.273 3.040 nonbonded pdb=" OG1 THR A 484 " pdb=" OD1 ASN A 503 " model vdw 2.291 3.040 nonbonded pdb=" NH1 ARG A 507 " pdb=" OE1 GLU A 527 " model vdw 2.295 3.120 ... (remaining 36356 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 234.940 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: 0.000 Extract box with map and model: 0.210 Check model and map are aligned: 0.030 Set scattering table: 0.050 Process input model: 15.910 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.020 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:12.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 263.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7417 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 : 0.011 0.244 4506 Z= 0.655 Angle : 1.434 37.593 6096 Z= 0.802 Chirality : 0.096 1.117 670 Planarity : 0.010 0.090 772 Dihedral : 12.340 74.519 1740 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.19 % Allowed : 5.34 % Favored : 94.47 % Rotamer: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.99 (0.36), residues: 524 helix: 2.06 (1.09), residues: 23 sheet: -0.20 (0.33), residues: 244 loop : -1.35 (0.36), residues: 257 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.015 TRP B1014 HIS 0.008 0.004 HIS B1253 PHE 0.057 0.012 PHE A 576 TYR 0.051 0.011 TYR B1111 ARG 0.017 0.003 ARG B1140 Details of bonding type rmsd link_NAG-ASN : bond 0.19294 ( 3) link_NAG-ASN : angle 19.89515 ( 9) link_BETA1-4 : bond 0.00356 ( 1) link_BETA1-4 : angle 2.13689 ( 3) hydrogen bonds : bond 0.14619 ( 129) hydrogen bonds : angle 7.34636 ( 348) link_BETA1-6 : bond 0.01819 ( 1) link_BETA1-6 : angle 2.18119 ( 3) covalent geometry : bond 0.01016 ( 4501) covalent geometry : angle 1.21278 ( 6081) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 136 time to evaluate : 0.495 Fit side-chains revert: symmetry clash REVERT: A 513 ASN cc_start: 0.7366 (t0) cc_final: 0.7130 (t0) REVERT: A 532 GLU cc_start: 0.7623 (tt0) cc_final: 0.6899 (tm-30) REVERT: A 572 ILE cc_start: 0.7827 (mt) cc_final: 0.7616 (mt) REVERT: B 913 GLN cc_start: 0.7056 (pt0) cc_final: 0.6828 (pt0) REVERT: B 940 ASN cc_start: 0.5482 (m-40) cc_final: 0.5168 (m-40) REVERT: B 955 LYS cc_start: 0.7396 (pptt) cc_final: 0.7174 (pttt) REVERT: B 982 GLU cc_start: 0.8102 (mt-10) cc_final: 0.7813 (mt-10) REVERT: B 988 GLN cc_start: 0.7010 (tt0) cc_final: 0.6779 (tt0) REVERT: B 1000 LYS cc_start: 0.8190 (tptp) cc_final: 0.7745 (mttp) REVERT: B 1083 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6721 (mt-10) REVERT: B 1085 LYS cc_start: 0.6078 (tptm) cc_final: 0.5806 (mmtt) REVERT: B 1089 ASP cc_start: 0.6994 (m-30) cc_final: 0.6718 (m-30) REVERT: B 1106 GLN cc_start: 0.7631 (mt0) cc_final: 0.7375 (mt0) REVERT: B 1117 PHE cc_start: 0.6115 (m-10) cc_final: 0.5286 (t80) REVERT: B 1158 THR cc_start: 0.8314 (m) cc_final: 0.8043 (p) REVERT: B 1165 TYR cc_start: 0.5874 (t80) cc_final: 0.5477 (t80) REVERT: B 1173 ILE cc_start: 0.7717 (mt) cc_final: 0.7415 (mp) REVERT: B 1179 ARG cc_start: 0.6833 (mtt180) cc_final: 0.5966 (mtp-110) REVERT: B 1189 LYS cc_start: 0.6324 (tppt) cc_final: 0.5843 (mtpm) REVERT: B 1206 LEU cc_start: 0.7066 (mp) cc_final: 0.6862 (mt) REVERT: B 1237 MET cc_start: 0.8903 (mtm) cc_final: 0.8499 (mtm) REVERT: B 1246 ASP cc_start: 0.7648 (p0) cc_final: 0.7181 (m-30) REVERT: B 1256 ASP cc_start: 0.7481 (m-30) cc_final: 0.7003 (p0) REVERT: B 1265 ASN cc_start: 0.7146 (m-40) cc_final: 0.6883 (m-40) outliers start: 0 outliers final: 0 residues processed: 136 average time/residue: 1.1298 time to fit residues: 159.8768 Evaluate side-chains 93 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 93 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 43 optimal weight: 2.9990 chunk 39 optimal weight: 4.9990 chunk 21 optimal weight: 0.2980 chunk 13 optimal weight: 0.9990 chunk 26 optimal weight: 0.7980 chunk 40 optimal weight: 2.9990 chunk 15 optimal weight: 0.9990 chunk 24 optimal weight: 0.5980 chunk 30 optimal weight: 3.9990 chunk 47 optimal weight: 0.5980 chunk 14 optimal weight: 0.0770 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1091 GLN B1093 ASN B1106 GLN B1257 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.182956 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3645 r_free = 0.3645 target = 0.141179 restraints weight = 4910.265| |-----------------------------------------------------------------------------| r_work (start): 0.3625 rms_B_bonded: 2.30 r_work: 0.3493 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.3353 rms_B_bonded: 4.74 restraints_weight: 0.2500 r_work (final): 0.3353 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.1885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 4506 Z= 0.129 Angle : 0.623 11.557 6096 Z= 0.323 Chirality : 0.054 0.542 670 Planarity : 0.003 0.030 772 Dihedral : 7.181 58.461 684 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 2.88 % Allowed : 10.70 % Favored : 86.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.78 (0.36), residues: 524 helix: 2.47 (1.10), residues: 23 sheet: -0.19 (0.33), residues: 254 loop : -1.11 (0.38), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B1266 HIS 0.003 0.001 HIS A 494 PHE 0.016 0.002 PHE A 516 TYR 0.009 0.001 TYR B 962 ARG 0.003 0.000 ARG B1034 Details of bonding type rmsd link_NAG-ASN : bond 0.01307 ( 3) link_NAG-ASN : angle 5.41424 ( 9) link_BETA1-4 : bond 0.00477 ( 1) link_BETA1-4 : angle 1.34787 ( 3) hydrogen bonds : bond 0.03355 ( 129) hydrogen bonds : angle 5.90509 ( 348) link_BETA1-6 : bond 0.00688 ( 1) link_BETA1-6 : angle 1.16984 ( 3) covalent geometry : bond 0.00288 ( 4501) covalent geometry : angle 0.58668 ( 6081) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 100 time to evaluate : 0.694 Fit side-chains REVERT: A 532 GLU cc_start: 0.8163 (tt0) cc_final: 0.7643 (tm-30) REVERT: A 572 ILE cc_start: 0.8826 (mt) cc_final: 0.8614 (mt) REVERT: A 581 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7661 (mp0) REVERT: B 988 GLN cc_start: 0.7894 (tt0) cc_final: 0.7619 (tt0) REVERT: B 993 ASN cc_start: 0.7068 (m110) cc_final: 0.6754 (m110) REVERT: B 1037 ASP cc_start: 0.8520 (t0) cc_final: 0.8240 (t70) REVERT: B 1058 ASP cc_start: 0.6967 (t70) cc_final: 0.6621 (m-30) REVERT: B 1083 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7602 (mt-10) REVERT: B 1085 LYS cc_start: 0.7167 (tptm) cc_final: 0.6902 (mmtt) REVERT: B 1089 ASP cc_start: 0.7571 (m-30) cc_final: 0.7247 (m-30) REVERT: B 1117 PHE cc_start: 0.6320 (m-10) cc_final: 0.5883 (t80) REVERT: B 1173 ILE cc_start: 0.8595 (mt) cc_final: 0.8316 (mp) REVERT: B 1179 ARG cc_start: 0.7547 (mtt180) cc_final: 0.7131 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7428 (tppt) cc_final: 0.6945 (mtpm) REVERT: B 1237 MET cc_start: 0.8763 (mtm) cc_final: 0.8538 (mtm) outliers start: 14 outliers final: 4 residues processed: 105 average time/residue: 1.1586 time to fit residues: 126.9319 Evaluate side-chains 94 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 89 time to evaluate : 0.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 581 GLU Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 26 optimal weight: 0.8980 chunk 38 optimal weight: 2.9990 chunk 27 optimal weight: 0.9990 chunk 46 optimal weight: 0.7980 chunk 3 optimal weight: 2.9990 chunk 34 optimal weight: 1.9990 chunk 48 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 36 optimal weight: 1.9990 chunk 23 optimal weight: 2.9990 chunk 5 optimal weight: 0.5980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 940 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 966 ASN B 970 ASN B 988 GLN B 992 GLN B1265 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.176887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.136289 restraints weight = 4873.898| |-----------------------------------------------------------------------------| r_work (start): 0.3489 rms_B_bonded: 2.33 r_work: 0.3292 rms_B_bonded: 3.11 restraints_weight: 0.5000 r_work: 0.3145 rms_B_bonded: 4.91 restraints_weight: 0.2500 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.2735 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 4506 Z= 0.176 Angle : 0.620 8.854 6096 Z= 0.330 Chirality : 0.056 0.495 670 Planarity : 0.004 0.036 772 Dihedral : 6.604 52.158 684 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 3.09 % Allowed : 14.40 % Favored : 82.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.36), residues: 524 helix: 2.14 (1.04), residues: 23 sheet: -0.01 (0.33), residues: 245 loop : -1.02 (0.38), residues: 256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B1266 HIS 0.003 0.001 HIS A 494 PHE 0.017 0.002 PHE A 516 TYR 0.016 0.002 TYR B 938 ARG 0.002 0.000 ARG A 547 Details of bonding type rmsd link_NAG-ASN : bond 0.00782 ( 3) link_NAG-ASN : angle 4.39482 ( 9) link_BETA1-4 : bond 0.00661 ( 1) link_BETA1-4 : angle 1.54390 ( 3) hydrogen bonds : bond 0.03414 ( 129) hydrogen bonds : angle 5.75253 ( 348) link_BETA1-6 : bond 0.00509 ( 1) link_BETA1-6 : angle 1.27668 ( 3) covalent geometry : bond 0.00421 ( 4501) covalent geometry : angle 0.59579 ( 6081) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 92 time to evaluate : 0.468 Fit side-chains revert: symmetry clash REVERT: A 513 ASN cc_start: 0.7966 (t0) cc_final: 0.7593 (t0) REVERT: A 532 GLU cc_start: 0.8297 (tt0) cc_final: 0.7662 (tm-30) REVERT: A 581 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7527 (mp0) REVERT: B 988 GLN cc_start: 0.7933 (tt0) cc_final: 0.7600 (tt0) REVERT: B 1037 ASP cc_start: 0.8488 (t0) cc_final: 0.8150 (t70) REVERT: B 1052 LYS cc_start: 0.7616 (ptpp) cc_final: 0.6876 (pttm) REVERT: B 1058 ASP cc_start: 0.7122 (t70) cc_final: 0.6743 (t0) REVERT: B 1083 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7700 (mt-10) REVERT: B 1085 LYS cc_start: 0.7216 (tptm) cc_final: 0.6674 (mmtt) REVERT: B 1089 ASP cc_start: 0.7572 (m-30) cc_final: 0.7003 (m-30) REVERT: B 1117 PHE cc_start: 0.6896 (m-10) cc_final: 0.6398 (OUTLIER) REVERT: B 1173 ILE cc_start: 0.8641 (mt) cc_final: 0.8322 (mp) REVERT: B 1179 ARG cc_start: 0.7778 (mtt180) cc_final: 0.7271 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7462 (tppt) cc_final: 0.6923 (mtpm) outliers start: 15 outliers final: 8 residues processed: 101 average time/residue: 0.9787 time to fit residues: 103.2796 Evaluate side-chains 94 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 86 time to evaluate : 0.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 581 GLU Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 22 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 29 optimal weight: 2.9990 chunk 43 optimal weight: 0.4980 chunk 17 optimal weight: 0.9980 chunk 30 optimal weight: 3.9990 chunk 9 optimal weight: 0.7980 chunk 18 optimal weight: 1.9990 chunk 21 optimal weight: 4.9990 chunk 10 optimal weight: 1.9990 chunk 41 optimal weight: 1.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 568 ASN B 940 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1022 ASN B1093 ASN ** B1176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.174102 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.130248 restraints weight = 4912.583| |-----------------------------------------------------------------------------| r_work (start): 0.3424 rms_B_bonded: 2.34 r_work: 0.3272 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3122 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.3122 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.3179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.031 4506 Z= 0.190 Angle : 0.610 8.634 6096 Z= 0.325 Chirality : 0.055 0.491 670 Planarity : 0.004 0.032 772 Dihedral : 6.032 50.303 684 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 4.32 % Allowed : 16.05 % Favored : 79.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.36), residues: 524 helix: 2.03 (1.06), residues: 23 sheet: -0.08 (0.38), residues: 176 loop : -0.89 (0.34), residues: 325 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B1266 HIS 0.002 0.001 HIS B1048 PHE 0.017 0.002 PHE A 516 TYR 0.025 0.002 TYR B1181 ARG 0.007 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00531 ( 3) link_NAG-ASN : angle 4.20949 ( 9) link_BETA1-4 : bond 0.00532 ( 1) link_BETA1-4 : angle 1.05889 ( 3) hydrogen bonds : bond 0.03303 ( 129) hydrogen bonds : angle 5.78249 ( 348) link_BETA1-6 : bond 0.00371 ( 1) link_BETA1-6 : angle 1.32061 ( 3) covalent geometry : bond 0.00463 ( 4501) covalent geometry : angle 0.58722 ( 6081) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 85 time to evaluate : 0.498 Fit side-chains REVERT: A 532 GLU cc_start: 0.8329 (tt0) cc_final: 0.7714 (tm-30) REVERT: A 581 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7467 (mp0) REVERT: B 988 GLN cc_start: 0.7969 (tt0) cc_final: 0.7633 (tt0) REVERT: B 994 ILE cc_start: 0.7943 (OUTLIER) cc_final: 0.7499 (mp) REVERT: B 1037 ASP cc_start: 0.8486 (t0) cc_final: 0.8145 (t70) REVERT: B 1052 LYS cc_start: 0.7587 (ptpp) cc_final: 0.7050 (ptpt) REVERT: B 1058 ASP cc_start: 0.7267 (t70) cc_final: 0.6862 (t0) REVERT: B 1085 LYS cc_start: 0.7266 (tptm) cc_final: 0.6637 (mmtt) REVERT: B 1089 ASP cc_start: 0.7651 (m-30) cc_final: 0.7057 (m-30) REVERT: B 1117 PHE cc_start: 0.7355 (m-10) cc_final: 0.6714 (t80) REVERT: B 1179 ARG cc_start: 0.7852 (mtt180) cc_final: 0.7323 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7577 (tppt) cc_final: 0.7042 (mtpm) outliers start: 21 outliers final: 9 residues processed: 95 average time/residue: 1.1563 time to fit residues: 114.5410 Evaluate side-chains 92 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 81 time to evaluate : 0.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain A residue 581 GLU Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1209 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 18 optimal weight: 2.9990 chunk 47 optimal weight: 3.9990 chunk 45 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 33 optimal weight: 0.0570 chunk 35 optimal weight: 0.4980 chunk 3 optimal weight: 3.9990 chunk 49 optimal weight: 0.6980 chunk 31 optimal weight: 4.9990 chunk 19 optimal weight: 0.6980 chunk 0 optimal weight: 5.9990 overall best weight: 0.7900 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 568 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1093 ASN ** B1176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.175371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.131667 restraints weight = 5008.618| |-----------------------------------------------------------------------------| r_work (start): 0.3395 rms_B_bonded: 2.36 r_work: 0.3248 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3099 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.3099 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8340 moved from start: 0.3392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 4506 Z= 0.138 Angle : 0.549 6.622 6096 Z= 0.295 Chirality : 0.052 0.431 670 Planarity : 0.003 0.026 772 Dihedral : 5.632 47.581 684 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.96 % Favored : 95.04 % Rotamer: Outliers : 4.53 % Allowed : 16.87 % Favored : 78.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.54 (0.36), residues: 524 helix: 1.90 (1.08), residues: 23 sheet: 0.05 (0.40), residues: 169 loop : -0.74 (0.34), residues: 332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B1266 HIS 0.003 0.001 HIS A 494 PHE 0.015 0.001 PHE A 516 TYR 0.015 0.001 TYR B 938 ARG 0.005 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00645 ( 3) link_NAG-ASN : angle 3.53135 ( 9) link_BETA1-4 : bond 0.00692 ( 1) link_BETA1-4 : angle 0.90438 ( 3) hydrogen bonds : bond 0.02912 ( 129) hydrogen bonds : angle 5.56206 ( 348) link_BETA1-6 : bond 0.00436 ( 1) link_BETA1-6 : angle 1.23633 ( 3) covalent geometry : bond 0.00329 ( 4501) covalent geometry : angle 0.53117 ( 6081) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 81 time to evaluate : 0.513 Fit side-chains REVERT: A 532 GLU cc_start: 0.8338 (tt0) cc_final: 0.7707 (tm-30) REVERT: B 988 GLN cc_start: 0.7951 (tt0) cc_final: 0.7603 (tt0) REVERT: B 1037 ASP cc_start: 0.8495 (t0) cc_final: 0.8144 (t70) REVERT: B 1052 LYS cc_start: 0.7681 (ptpp) cc_final: 0.6929 (ptpp) REVERT: B 1058 ASP cc_start: 0.7202 (t70) cc_final: 0.6797 (t0) REVERT: B 1085 LYS cc_start: 0.7234 (tptm) cc_final: 0.6623 (mmtt) REVERT: B 1089 ASP cc_start: 0.7577 (m-30) cc_final: 0.6993 (m-30) REVERT: B 1117 PHE cc_start: 0.7306 (m-10) cc_final: 0.6688 (t80) REVERT: B 1179 ARG cc_start: 0.7794 (mtt180) cc_final: 0.7263 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7600 (tppt) cc_final: 0.7029 (mtpm) outliers start: 22 outliers final: 13 residues processed: 95 average time/residue: 1.0702 time to fit residues: 106.0070 Evaluate side-chains 92 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 79 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain A residue 568 ASN Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1209 LEU Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 9 optimal weight: 0.9980 chunk 20 optimal weight: 1.9990 chunk 4 optimal weight: 4.9990 chunk 22 optimal weight: 0.6980 chunk 19 optimal weight: 3.9990 chunk 46 optimal weight: 0.7980 chunk 28 optimal weight: 5.9990 chunk 36 optimal weight: 0.8980 chunk 7 optimal weight: 0.9980 chunk 33 optimal weight: 0.0670 chunk 18 optimal weight: 0.6980 overall best weight: 0.6318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1093 ASN ** B1176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4003 r_free = 0.4003 target = 0.175606 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3579 r_free = 0.3579 target = 0.134848 restraints weight = 4919.322| |-----------------------------------------------------------------------------| r_work (start): 0.3470 rms_B_bonded: 2.18 r_work: 0.3300 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3155 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.3155 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.3481 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 4506 Z= 0.124 Angle : 0.539 6.002 6096 Z= 0.290 Chirality : 0.051 0.399 670 Planarity : 0.003 0.026 772 Dihedral : 5.509 46.131 684 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.39 % Favored : 95.61 % Rotamer: Outliers : 4.53 % Allowed : 17.90 % Favored : 77.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.37), residues: 524 helix: 0.14 (1.04), residues: 29 sheet: 0.07 (0.40), residues: 169 loop : -0.65 (0.35), residues: 326 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B1266 HIS 0.002 0.001 HIS A 494 PHE 0.015 0.001 PHE A 516 TYR 0.013 0.001 TYR B 938 ARG 0.005 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00613 ( 3) link_NAG-ASN : angle 3.34427 ( 9) link_BETA1-4 : bond 0.00690 ( 1) link_BETA1-4 : angle 1.07683 ( 3) hydrogen bonds : bond 0.02889 ( 129) hydrogen bonds : angle 5.49119 ( 348) link_BETA1-6 : bond 0.00414 ( 1) link_BETA1-6 : angle 1.21531 ( 3) covalent geometry : bond 0.00290 ( 4501) covalent geometry : angle 0.52322 ( 6081) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 80 time to evaluate : 0.520 Fit side-chains REVERT: A 532 GLU cc_start: 0.8303 (tt0) cc_final: 0.7679 (tm-30) REVERT: B 988 GLN cc_start: 0.7930 (tt0) cc_final: 0.7597 (tt0) REVERT: B 994 ILE cc_start: 0.7911 (OUTLIER) cc_final: 0.7415 (mp) REVERT: B 1004 MET cc_start: 0.8800 (OUTLIER) cc_final: 0.7517 (mpt) REVERT: B 1037 ASP cc_start: 0.8476 (t0) cc_final: 0.8118 (t70) REVERT: B 1052 LYS cc_start: 0.7681 (ptpp) cc_final: 0.6973 (ptpp) REVERT: B 1058 ASP cc_start: 0.7213 (t70) cc_final: 0.6777 (t0) REVERT: B 1083 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7484 (mt-10) REVERT: B 1085 LYS cc_start: 0.7241 (tptm) cc_final: 0.6646 (mmtt) REVERT: B 1089 ASP cc_start: 0.7582 (m-30) cc_final: 0.6961 (m-30) REVERT: B 1117 PHE cc_start: 0.7320 (m-10) cc_final: 0.6662 (t80) REVERT: B 1179 ARG cc_start: 0.7767 (mtt180) cc_final: 0.7298 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7607 (tppt) cc_final: 0.7045 (mtpm) outliers start: 22 outliers final: 16 residues processed: 96 average time/residue: 0.9980 time to fit residues: 100.1669 Evaluate side-chains 96 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 78 time to evaluate : 0.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1004 MET Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1050 SER Chi-restraints excluded: chain B residue 1064 ARG Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1150 LEU Chi-restraints excluded: chain B residue 1164 LYS Chi-restraints excluded: chain B residue 1209 LEU Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 48 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 12 optimal weight: 5.9990 chunk 22 optimal weight: 0.5980 chunk 25 optimal weight: 2.9990 chunk 43 optimal weight: 0.0870 chunk 37 optimal weight: 1.9990 chunk 5 optimal weight: 3.9990 chunk 19 optimal weight: 2.9990 chunk 6 optimal weight: 0.8980 chunk 0 optimal weight: 6.9990 overall best weight: 1.1162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1003 GLN B1093 ASN ** B1176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1233 ASN B1270 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3960 r_free = 0.3960 target = 0.171769 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.130238 restraints weight = 4946.311| |-----------------------------------------------------------------------------| r_work (start): 0.3424 rms_B_bonded: 2.27 r_work: 0.3250 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work: 0.3105 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8351 moved from start: 0.3729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 4506 Z= 0.173 Angle : 0.576 6.405 6096 Z= 0.309 Chirality : 0.053 0.411 670 Planarity : 0.003 0.026 772 Dihedral : 5.507 44.218 684 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 4.53 % Allowed : 17.90 % Favored : 77.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.37), residues: 524 helix: -0.05 (1.05), residues: 29 sheet: 0.03 (0.40), residues: 169 loop : -0.70 (0.34), residues: 326 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP B 985 HIS 0.003 0.001 HIS A 494 PHE 0.016 0.002 PHE A 516 TYR 0.012 0.002 TYR B 938 ARG 0.004 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00506 ( 3) link_NAG-ASN : angle 3.57460 ( 9) link_BETA1-4 : bond 0.00559 ( 1) link_BETA1-4 : angle 1.06127 ( 3) hydrogen bonds : bond 0.03168 ( 129) hydrogen bonds : angle 5.68893 ( 348) link_BETA1-6 : bond 0.00379 ( 1) link_BETA1-6 : angle 1.36541 ( 3) covalent geometry : bond 0.00421 ( 4501) covalent geometry : angle 0.55828 ( 6081) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 87 time to evaluate : 0.498 Fit side-chains REVERT: A 513 ASN cc_start: 0.8492 (m-40) cc_final: 0.8146 (m-40) REVERT: A 532 GLU cc_start: 0.8311 (tt0) cc_final: 0.7709 (tm-30) REVERT: A 533 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8782 (mm-30) REVERT: B 903 ARG cc_start: 0.7700 (mmm160) cc_final: 0.7477 (mmm160) REVERT: B 988 GLN cc_start: 0.7994 (tt0) cc_final: 0.7714 (tt0) REVERT: B 994 ILE cc_start: 0.7895 (OUTLIER) cc_final: 0.7404 (mp) REVERT: B 1004 MET cc_start: 0.8759 (OUTLIER) cc_final: 0.7460 (mpt) REVERT: B 1037 ASP cc_start: 0.8480 (t0) cc_final: 0.8135 (t70) REVERT: B 1052 LYS cc_start: 0.7671 (ptpp) cc_final: 0.6921 (ptpp) REVERT: B 1058 ASP cc_start: 0.7204 (t70) cc_final: 0.6750 (t0) REVERT: B 1083 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7494 (mt-10) REVERT: B 1085 LYS cc_start: 0.7205 (tptm) cc_final: 0.6604 (mmtt) REVERT: B 1089 ASP cc_start: 0.7579 (m-30) cc_final: 0.6910 (m-30) REVERT: B 1117 PHE cc_start: 0.7346 (m-10) cc_final: 0.6878 (t80) REVERT: B 1179 ARG cc_start: 0.7816 (mtt180) cc_final: 0.7297 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7601 (tppt) cc_final: 0.6969 (mtpm) outliers start: 22 outliers final: 19 residues processed: 102 average time/residue: 1.0902 time to fit residues: 115.6866 Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 493 GLU Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1004 MET Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1050 SER Chi-restraints excluded: chain B residue 1064 ARG Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1150 LEU Chi-restraints excluded: chain B residue 1164 LYS Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1204 LYS Chi-restraints excluded: chain B residue 1209 LEU Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 43 optimal weight: 0.0770 chunk 21 optimal weight: 3.9990 chunk 47 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 50 optimal weight: 0.7980 chunk 4 optimal weight: 0.6980 chunk 18 optimal weight: 2.9990 chunk 23 optimal weight: 0.9980 chunk 16 optimal weight: 0.8980 chunk 39 optimal weight: 2.9990 chunk 30 optimal weight: 0.7980 overall best weight: 0.6538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 568 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1003 GLN B1093 ASN ** B1176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3964 r_free = 0.3964 target = 0.172665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.129563 restraints weight = 4934.460| |-----------------------------------------------------------------------------| r_work (start): 0.3462 rms_B_bonded: 2.34 r_work: 0.3320 rms_B_bonded: 3.04 restraints_weight: 0.5000 r_work: 0.3176 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3176 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.3777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 4506 Z= 0.127 Angle : 0.533 5.424 6096 Z= 0.290 Chirality : 0.051 0.371 670 Planarity : 0.003 0.026 772 Dihedral : 5.348 44.525 684 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 4.73 % Allowed : 18.31 % Favored : 76.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.36), residues: 524 helix: 0.01 (1.06), residues: 29 sheet: 0.20 (0.42), residues: 157 loop : -0.64 (0.34), residues: 338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 985 HIS 0.002 0.001 HIS A 494 PHE 0.015 0.001 PHE A 516 TYR 0.011 0.001 TYR B 938 ARG 0.002 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00610 ( 3) link_NAG-ASN : angle 3.16713 ( 9) link_BETA1-4 : bond 0.00606 ( 1) link_BETA1-4 : angle 0.94947 ( 3) hydrogen bonds : bond 0.02878 ( 129) hydrogen bonds : angle 5.52595 ( 348) link_BETA1-6 : bond 0.00262 ( 1) link_BETA1-6 : angle 1.21088 ( 3) covalent geometry : bond 0.00298 ( 4501) covalent geometry : angle 0.51828 ( 6081) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 83 time to evaluate : 0.521 Fit side-chains REVERT: A 532 GLU cc_start: 0.8318 (tt0) cc_final: 0.7759 (tm-30) REVERT: A 533 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8791 (mm-30) REVERT: B 903 ARG cc_start: 0.7688 (mmm160) cc_final: 0.7457 (mmm160) REVERT: B 988 GLN cc_start: 0.8021 (tt0) cc_final: 0.7751 (tt0) REVERT: B 994 ILE cc_start: 0.7912 (OUTLIER) cc_final: 0.7406 (mp) REVERT: B 1004 MET cc_start: 0.8764 (OUTLIER) cc_final: 0.7509 (mpt) REVERT: B 1037 ASP cc_start: 0.8479 (t0) cc_final: 0.8121 (t70) REVERT: B 1052 LYS cc_start: 0.7738 (ptpp) cc_final: 0.6977 (ptpp) REVERT: B 1058 ASP cc_start: 0.7216 (t70) cc_final: 0.6765 (t0) REVERT: B 1083 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7525 (mt-10) REVERT: B 1085 LYS cc_start: 0.7225 (tptm) cc_final: 0.6652 (mmtt) REVERT: B 1089 ASP cc_start: 0.7604 (m-30) cc_final: 0.6993 (m-30) REVERT: B 1117 PHE cc_start: 0.7325 (m-10) cc_final: 0.6866 (t80) REVERT: B 1179 ARG cc_start: 0.7823 (mtt180) cc_final: 0.7291 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7627 (tppt) cc_final: 0.7031 (mtpm) outliers start: 23 outliers final: 14 residues processed: 97 average time/residue: 1.2035 time to fit residues: 121.0605 Evaluate side-chains 93 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 77 time to evaluate : 0.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 493 GLU Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1004 MET Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1064 ARG Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1204 LYS Chi-restraints excluded: chain B residue 1218 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 51 optimal weight: 0.0980 chunk 44 optimal weight: 3.9990 chunk 15 optimal weight: 9.9990 chunk 34 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 20 optimal weight: 0.8980 chunk 39 optimal weight: 3.9990 chunk 31 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 5 optimal weight: 1.9990 chunk 13 optimal weight: 2.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 513 ASN A 568 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1003 GLN B1093 ASN ** B1219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1238 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3929 r_free = 0.3929 target = 0.169511 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.126381 restraints weight = 5000.177| |-----------------------------------------------------------------------------| r_work (start): 0.3438 rms_B_bonded: 2.30 r_work: 0.3294 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.3152 rms_B_bonded: 4.69 restraints_weight: 0.2500 r_work (final): 0.3152 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 moved from start: 0.3894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 4506 Z= 0.180 Angle : 0.584 6.158 6096 Z= 0.314 Chirality : 0.053 0.400 670 Planarity : 0.003 0.030 772 Dihedral : 5.466 43.287 684 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 4.73 % Allowed : 17.90 % Favored : 77.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.60 (0.37), residues: 524 helix: -0.04 (1.06), residues: 29 sheet: 0.10 (0.42), residues: 159 loop : -0.66 (0.34), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP B 974 HIS 0.002 0.001 HIS A 494 PHE 0.016 0.002 PHE A 516 TYR 0.011 0.002 TYR B1135 ARG 0.003 0.000 ARG A 570 Details of bonding type rmsd link_NAG-ASN : bond 0.00499 ( 3) link_NAG-ASN : angle 3.51155 ( 9) link_BETA1-4 : bond 0.00589 ( 1) link_BETA1-4 : angle 1.06649 ( 3) hydrogen bonds : bond 0.03189 ( 129) hydrogen bonds : angle 5.67744 ( 348) link_BETA1-6 : bond 0.00350 ( 1) link_BETA1-6 : angle 1.35913 ( 3) covalent geometry : bond 0.00438 ( 4501) covalent geometry : angle 0.56794 ( 6081) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 80 time to evaluate : 0.459 Fit side-chains REVERT: A 532 GLU cc_start: 0.8326 (tt0) cc_final: 0.7921 (tt0) REVERT: B 903 ARG cc_start: 0.7703 (mmm160) cc_final: 0.7484 (mmm160) REVERT: B 971 ASN cc_start: 0.7943 (m110) cc_final: 0.7519 (m110) REVERT: B 988 GLN cc_start: 0.8028 (tt0) cc_final: 0.7752 (tt0) REVERT: B 994 ILE cc_start: 0.7935 (OUTLIER) cc_final: 0.7430 (mp) REVERT: B 1004 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.7493 (mpt) REVERT: B 1037 ASP cc_start: 0.8487 (t0) cc_final: 0.8139 (t70) REVERT: B 1052 LYS cc_start: 0.7713 (ptpp) cc_final: 0.6959 (ptpp) REVERT: B 1058 ASP cc_start: 0.7294 (t70) cc_final: 0.6840 (t0) REVERT: B 1083 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7552 (mt-10) REVERT: B 1085 LYS cc_start: 0.7272 (tptm) cc_final: 0.6675 (mmtt) REVERT: B 1089 ASP cc_start: 0.7643 (m-30) cc_final: 0.7032 (m-30) REVERT: B 1117 PHE cc_start: 0.7377 (m-10) cc_final: 0.6963 (t80) REVERT: B 1179 ARG cc_start: 0.7834 (mtt180) cc_final: 0.7302 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7670 (tppt) cc_final: 0.7061 (mtpm) outliers start: 23 outliers final: 16 residues processed: 95 average time/residue: 1.0725 time to fit residues: 106.1106 Evaluate side-chains 95 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 77 time to evaluate : 0.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1004 MET Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1050 SER Chi-restraints excluded: chain B residue 1064 ARG Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1150 LEU Chi-restraints excluded: chain B residue 1164 LYS Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1204 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 6 optimal weight: 2.9990 chunk 1 optimal weight: 3.9990 chunk 35 optimal weight: 0.8980 chunk 34 optimal weight: 1.9990 chunk 44 optimal weight: 3.9990 chunk 24 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 40 optimal weight: 0.6980 chunk 36 optimal weight: 0.6980 chunk 25 optimal weight: 1.9990 chunk 12 optimal weight: 4.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 513 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1003 GLN B1093 ASN B1219 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.171063 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.129522 restraints weight = 4932.327| |-----------------------------------------------------------------------------| r_work (start): 0.3409 rms_B_bonded: 2.28 r_work: 0.3235 rms_B_bonded: 3.06 restraints_weight: 0.5000 r_work: 0.3089 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3089 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.4009 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 4506 Z= 0.187 Angle : 0.593 6.471 6096 Z= 0.319 Chirality : 0.054 0.409 670 Planarity : 0.003 0.031 772 Dihedral : 5.565 44.503 684 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 5.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 4.32 % Allowed : 18.52 % Favored : 77.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.37), residues: 524 helix: -0.06 (1.07), residues: 29 sheet: 0.24 (0.44), residues: 148 loop : -0.77 (0.33), residues: 347 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 974 HIS 0.004 0.001 HIS A 494 PHE 0.016 0.002 PHE A 516 TYR 0.011 0.002 TYR B1135 ARG 0.002 0.000 ARG B1175 Details of bonding type rmsd link_NAG-ASN : bond 0.00510 ( 3) link_NAG-ASN : angle 3.64948 ( 9) link_BETA1-4 : bond 0.00541 ( 1) link_BETA1-4 : angle 1.02037 ( 3) hydrogen bonds : bond 0.03181 ( 129) hydrogen bonds : angle 5.72315 ( 348) link_BETA1-6 : bond 0.00269 ( 1) link_BETA1-6 : angle 1.39601 ( 3) covalent geometry : bond 0.00456 ( 4501) covalent geometry : angle 0.57531 ( 6081) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.465 Fit side-chains REVERT: A 532 GLU cc_start: 0.8330 (tt0) cc_final: 0.7861 (tt0) REVERT: B 903 ARG cc_start: 0.7744 (mmm160) cc_final: 0.7461 (mmm160) REVERT: B 971 ASN cc_start: 0.7917 (m110) cc_final: 0.7555 (m110) REVERT: B 988 GLN cc_start: 0.8020 (tt0) cc_final: 0.7784 (tt0) REVERT: B 994 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7409 (mp) REVERT: B 1004 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.7512 (mpt) REVERT: B 1022 ASN cc_start: 0.8166 (t0) cc_final: 0.7755 (t0) REVERT: B 1037 ASP cc_start: 0.8492 (t0) cc_final: 0.8143 (t70) REVERT: B 1052 LYS cc_start: 0.7669 (ptpp) cc_final: 0.6914 (ptpp) REVERT: B 1058 ASP cc_start: 0.7395 (t70) cc_final: 0.6870 (t0) REVERT: B 1083 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7609 (mt-10) REVERT: B 1085 LYS cc_start: 0.7158 (tptm) cc_final: 0.6949 (mmtt) REVERT: B 1117 PHE cc_start: 0.7365 (m-10) cc_final: 0.6953 (t80) REVERT: B 1179 ARG cc_start: 0.7807 (mtt180) cc_final: 0.7252 (mtm-85) REVERT: B 1189 LYS cc_start: 0.7664 (tppt) cc_final: 0.7019 (mtpm) outliers start: 21 outliers final: 16 residues processed: 94 average time/residue: 1.1458 time to fit residues: 112.1801 Evaluate side-chains 96 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 78 time to evaluate : 0.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 525 SER Chi-restraints excluded: chain A residue 529 SER Chi-restraints excluded: chain B residue 908 SER Chi-restraints excluded: chain B residue 937 MET Chi-restraints excluded: chain B residue 943 THR Chi-restraints excluded: chain B residue 977 SER Chi-restraints excluded: chain B residue 994 ILE Chi-restraints excluded: chain B residue 1004 MET Chi-restraints excluded: chain B residue 1018 THR Chi-restraints excluded: chain B residue 1028 LYS Chi-restraints excluded: chain B residue 1050 SER Chi-restraints excluded: chain B residue 1064 ARG Chi-restraints excluded: chain B residue 1069 ILE Chi-restraints excluded: chain B residue 1143 VAL Chi-restraints excluded: chain B residue 1150 LEU Chi-restraints excluded: chain B residue 1164 LYS Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1204 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 2 optimal weight: 2.9990 chunk 46 optimal weight: 1.9990 chunk 1 optimal weight: 0.9990 chunk 48 optimal weight: 0.9990 chunk 25 optimal weight: 0.9990 chunk 11 optimal weight: 5.9990 chunk 33 optimal weight: 0.9980 chunk 0 optimal weight: 1.9990 chunk 27 optimal weight: 0.7980 chunk 24 optimal weight: 0.6980 chunk 15 optimal weight: 3.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 513 ASN ** B 960 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B 992 GLN B1093 ASN ** B1219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.169383 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.130651 restraints weight = 5014.253| |-----------------------------------------------------------------------------| r_work (start): 0.3476 rms_B_bonded: 2.16 r_work: 0.3277 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3135 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.4068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 4506 Z= 0.150 Angle : 0.562 7.215 6096 Z= 0.303 Chirality : 0.052 0.386 670 Planarity : 0.003 0.030 772 Dihedral : 5.461 44.835 684 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 3.50 % Allowed : 19.34 % Favored : 77.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.37), residues: 524 helix: -0.05 (1.05), residues: 29 sheet: 0.25 (0.44), residues: 148 loop : -0.74 (0.33), residues: 347 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 974 HIS 0.003 0.001 HIS A 494 PHE 0.015 0.001 PHE A 516 TYR 0.010 0.001 TYR B 938 ARG 0.002 0.000 ARG B1175 Details of bonding type rmsd link_NAG-ASN : bond 0.00572 ( 3) link_NAG-ASN : angle 3.41078 ( 9) link_BETA1-4 : bond 0.00642 ( 1) link_BETA1-4 : angle 0.94594 ( 3) hydrogen bonds : bond 0.02952 ( 129) hydrogen bonds : angle 5.58121 ( 348) link_BETA1-6 : bond 0.00329 ( 1) link_BETA1-6 : angle 1.31048 ( 3) covalent geometry : bond 0.00362 ( 4501) covalent geometry : angle 0.54638 ( 6081) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4882.17 seconds wall clock time: 84 minutes 54.42 seconds (5094.42 seconds total)